-------------------------------------------------------------
----------------------- !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:    -1171.2013911631
# -----------------------------------------------------------
$ 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     6.1842     6.0000    -0.1842     3.9228     3.9228    -0.0000
  1   0     6.0819     6.0000    -0.0819     3.8378     3.8378    -0.0000
  2   0     6.2054     6.0000    -0.2054     3.9515     3.9515     0.0000
  3   0     6.1405     6.0000    -0.1405     3.8985     3.8985     0.0000
  4   0     6.1501     6.0000    -0.1501     3.9071     3.9071     0.0000
  5   0     0.9167     1.0000     0.0833     0.9771     0.9771    -0.0000
  6   0     0.9146     1.0000     0.0854     0.9737     0.9737    -0.0000
  7   0     0.9291     1.0000     0.0709     0.9752     0.9752    -0.0000
  8   0     0.9767     1.0000     0.0233     1.0120     1.0120    -0.0000
  9   0     0.9131     1.0000     0.0869     0.9717     0.9717     0.0000
 10   0     0.9170     1.0000     0.0830     0.9712     0.9712     0.0000
 11   0     0.9210     1.0000     0.0790     0.9777     0.9777     0.0000
 12   0     0.9208     1.0000     0.0792     0.9779     0.9779    -0.0000
 13   0     0.9173     1.0000     0.0827     0.9826     0.9826     0.0000
 14   0     0.9224     1.0000     0.0776     0.9767     0.9767     0.0000
 15   0     6.1021     6.0000    -0.1021     3.8915     3.8915    -0.0000
 16   0     6.1790     6.0000    -0.1790     3.9063     3.9063    -0.0000
 17   0     6.1319     6.0000    -0.1319     3.8771     3.8771    -0.0000
 18   0     6.1881     6.0000    -0.1881     3.9129     3.9129     0.0000
 19   0     6.1885     6.0000    -0.1885     3.9111     3.9111     0.0000
 20   0     0.9181     1.0000     0.0819     0.9701     0.9701     0.0000
 21   0     0.9288     1.0000     0.0712     0.9775     0.9775     0.0000
 22   0     0.9309     1.0000     0.0691     0.9805     0.9805     0.0000
 23   0     0.9206     1.0000     0.0794     0.9840     0.9840    -0.0000
 24   0     0.9194     1.0000     0.0806     0.9738     0.9738    -0.0000
 25   0     0.9078     1.0000     0.0922     0.9607     0.9607    -0.0000
 26   0     0.9135     1.0000     0.0865     0.9732     0.9732     0.0000
 27   0     0.9144     1.0000     0.0856     0.9760     0.9760     0.0000
 28   0     0.9123     1.0000     0.0877     0.9687     0.9687     0.0000
 29   0     0.9294     1.0000     0.0706     0.9870     0.9870    -0.0000
 30   0     6.1374     6.0000    -0.1374     3.8720     3.8720     0.0000
 31   0     6.1433     6.0000    -0.1433     3.9160     3.9160     0.0000
 32   0     6.1716     6.0000    -0.1716     3.8660     3.8660     0.0000
 33   0     6.1960     6.0000    -0.1960     3.8985     3.8985    -0.0000
 34   0     6.1467     6.0000    -0.1467     3.9083     3.9083     0.0000
 35   0     0.9245     1.0000     0.0755     0.9704     0.9704     0.0000
 36   0     0.9289     1.0000     0.0711     0.9760     0.9760     0.0000
 37   0     0.9564     1.0000     0.0436     0.9989     0.9989    -0.0000
 38   0     0.9064     1.0000     0.0936     0.9811     0.9811    -0.0000
 39   0     0.9197     1.0000     0.0803     0.9693     0.9693     0.0000
 40   0     0.8983     1.0000     0.1017     0.9734     0.9734     0.0000
 41   0     0.9197     1.0000     0.0803     0.9712     0.9712    -0.0000
 42   0     0.9102     1.0000     0.0898     0.9744     0.9744     0.0000
 43   0     0.9319     1.0000     0.0681     0.9795     0.9795     0.0000
 44   0     0.9117     1.0000     0.0883     0.9762     0.9762     0.0000
 45   0     6.1523     6.0000    -0.1523     3.8965     3.8965    -0.0000
 46   0     6.1036     6.0000    -0.1036     3.8703     3.8703     0.0000
 47   0     6.1987     6.0000    -0.1987     3.8815     3.8815    -0.0000
 48   0     6.1251     6.0000    -0.1251     3.9090     3.9090     0.0000
 49   0     6.1973     6.0000    -0.1973     3.8830     3.8830    -0.0000
 50   0     0.9257     1.0000     0.0743     0.9766     0.9766     0.0000
 51   0     0.9107     1.0000     0.0893     0.9740     0.9740     0.0000
 52   0     0.9553     1.0000     0.0447     1.0024     1.0024     0.0000
 53   0     0.9224     1.0000     0.0776     0.9821     0.9821    -0.0000
 54   0     0.9312     1.0000     0.0688     0.9745     0.9745    -0.0000
 55   0     0.8990     1.0000     0.1010     0.9683     0.9683     0.0000
 56   0     0.9272     1.0000     0.0728     0.9883     0.9883     0.0000
 57   0     0.9172     1.0000     0.0828     0.9852     0.9852     0.0000
 58   0     0.9307     1.0000     0.0693     0.9723     0.9723     0.0000
 59   0     0.9064     1.0000     0.0936     0.9685     0.9685    -0.0000
 60   0     6.1731     6.0000    -0.1731     3.8870     3.8870    -0.0000
 61   0     6.1879     6.0000    -0.1879     3.8655     3.8655    -0.0000
 62   0     6.1582     6.0000    -0.1582     3.9144     3.9144    -0.0000
 63   0     6.1617     6.0000    -0.1617     3.9198     3.9198     0.0000
 64   0     6.1385     6.0000    -0.1385     3.8757     3.8757     0.0000
 65   0     0.9061     1.0000     0.0939     0.9703     0.9703    -0.0000
 66   0     0.9213     1.0000     0.0787     0.9720     0.9720    -0.0000
 67   0     0.9036     1.0000     0.0964     0.9710     0.9710    -0.0000
 68   0     0.9239     1.0000     0.0761     0.9774     0.9774     0.0000
 69   0     0.9231     1.0000     0.0769     0.9761     0.9761    -0.0000
 70   0     0.9153     1.0000     0.0847     0.9754     0.9754    -0.0000
 71   0     0.9272     1.0000     0.0728     0.9798     0.9798    -0.0000
 72   0     0.9085     1.0000     0.0915     0.9743     0.9743     0.0000
 73   0     0.9320     1.0000     0.0680     0.9894     0.9894     0.0000
 74   0     0.9182     1.0000     0.0818     0.9785     0.9785     0.0000
 75   0     6.1955     6.0000    -0.1955     3.9108     3.9108     0.0000
 76   0     6.1206     6.0000    -0.1206     3.8922     3.8922     0.0000
 77   0     6.1761     6.0000    -0.1761     3.8919     3.8919     0.0000
 78   0     6.1884     6.0000    -0.1884     3.9037     3.9037    -0.0000
 79   0     6.1272     6.0000    -0.1272     3.8619     3.8619    -0.0000
 80   0     0.9213     1.0000     0.0787     0.9752     0.9752    -0.0000
 81   0     0.9060     1.0000     0.0940     0.9740     0.9740    -0.0000
 82   0     0.9174     1.0000     0.0826     0.9757     0.9757     0.0000
 83   0     0.9265     1.0000     0.0735     0.9819     0.9819     0.0000
 84   0     0.9316     1.0000     0.0684     0.9775     0.9775    -0.0000
 85   0     0.9124     1.0000     0.0876     0.9733     0.9733     0.0000
 86   0     0.9095     1.0000     0.0905     0.9699     0.9699    -0.0000
 87   0     0.9222     1.0000     0.0778     0.9836     0.9836     0.0000
 88   0     0.9281     1.0000     0.0719     0.9760     0.9760    -0.0000
 89   0     0.9176     1.0000     0.0824     0.9715     0.9715    -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                0.959520
                0             6               4            6                0.980921
                0             6               5            1                0.993210
                0             6               6            1                0.996463
                1             6               2            6                0.967597
                1             6               7            1                0.990354
                1             6               8            1                0.993573
                2             6               3            6                0.986254
                2             6               9            1                0.995835
                2             6              10            1                0.997114
                3             6               4            6                0.976573
                3             6              11            1                0.990728
                3             6              12            1                0.987053
                4             6              13            1                0.992978
                4             6              14            1                0.988325
               15             6              16            6                0.977434
               15             6              19            6                0.965382
               15             6              20            1                0.985511
               15             6              21            1                0.998252
               16             6              17            6                0.966367
               16             6              22            1                0.993400
               16             6              23            1                0.990591
               17             6              18            6                0.976911
               17             6              24            1                0.990822
               17             6              25            1                0.986080
               18             6              19            6                0.976276
               18             6              26            1                0.988648
               18             6              27            1                0.993859
               19             6              28            1                0.986683
               19             6              29            1                1.010839
               30             6              31            6                0.967214
               30             6              34            6                0.965110
               30             6              35            1                0.984478
               30             6              36            1                1.006193
               31             6              32            6                0.965116
               31             6              37            1                1.014036
               31             6              38            1                0.987525
               32             6              33            6                0.960547
               32             6              39            1                1.003823
               32             6              40            1                0.985231
               33             6              34            6                0.973631
               33             6              41            1                0.992436
               33             6              42            1                0.995444
               34             6              43            1                1.006181
               34             6              44            1                0.987021
               45             6              46            6                0.974908
               45             6              49            6                0.961853
               45             6              50            1                0.992950
               45             6              51            1                0.985483
               46             6              47            6                0.947892
               46             6              52            1                1.002146
               46             6              53            1                0.991946
               47             6              48            6                0.975604
               47             6              54            1                1.002469
               47             6              55            1                0.978210
               48             6              49            6                0.969904
               48             6              56            1                0.999525
               48             6              57            1                0.985909
               49             6              58            1                0.991645
               49             6              59            1                0.991713
               60             6              61            6                0.964502
               60             6              64            6                0.958640
               60             6              65            1                0.994834
               60             6              66            1                0.995001
               61             6              62            6                0.964669
               61             6              67            1                0.986479
               61             6              68            1                0.996489
               62             6              63            6                0.985132
               62             6              69            1                0.998908
               62             6              70            1                0.995436
               63             6              64            6                0.982014
               63             6              71            1                0.996068
               63             6              72            1                0.984610
               64             6              73            1                0.996248
               64             6              74            1                0.991177
               75             6              76            6                0.976954
               75             6              79            6                0.969152
               75             6              80            1                0.998272
               75             6              81            1                0.985763
               76             6              77            6                0.967650
               76             6              82            1                0.985597
               76             6              83            1                0.999519
               77             6              78            6                0.973334
               77             6              84            1                0.994586
               77             6              85            1                0.994865
               78             6              79            6                0.960949
               78             6              86            1                0.986173
               78             6              87            1                0.996263
               79             6              88            1                0.992734
               79             6              89            1                0.993697
# -----------------------------------------------------------
$ 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     6.1918     6.0000    -0.1918     4.0313     3.7142     0.3171
  1   0     6.0888     6.0000    -0.0888     3.9420     3.6295     0.3125
  2   0     6.2139     6.0000    -0.2139     4.0615     3.7418     0.3197
  3   0     6.1483     6.0000    -0.1483     4.0051     3.6869     0.3182
  4   0     6.1578     6.0000    -0.1578     4.0148     3.6984     0.3164
  5   0     0.9129     1.0000     0.0871     0.9864     0.9348     0.0516
  6   0     0.9108     1.0000     0.0892     0.9830     0.9314     0.0516
  7   0     0.9249     1.0000     0.0751     0.9849     0.9301     0.0548
  8   0     0.9731     1.0000     0.0269     1.0243     0.9683     0.0560
  9   0     0.9092     1.0000     0.0908     0.9808     0.9285     0.0523
 10   0     0.9132     1.0000     0.0868     0.9806     0.9278     0.0528
 11   0     0.9171     1.0000     0.0829     0.9872     0.9365     0.0507
 12   0     0.9169     1.0000     0.0831     0.9873     0.9343     0.0530
 13   0     0.9134     1.0000     0.0866     0.9919     0.9423     0.0496
 14   0     0.9185     1.0000     0.0815     0.9863     0.9341     0.0522
 15   0     6.1115     6.0000    -0.1115     4.0001     3.6814     0.3187
 16   0     6.1865     6.0000    -0.1865     4.0158     3.6951     0.3207
 17   0     6.1410     6.0000    -0.1410     3.9883     3.6645     0.3238
 18   0     6.1963     6.0000    -0.1963     4.0238     3.6968     0.3270
 19   0     6.1953     6.0000    -0.1953     4.0190     3.7080     0.3110
 20   0     0.9140     1.0000     0.0860     0.9795     0.9263     0.0532
 21   0     0.9242     1.0000     0.0758     0.9866     0.9366     0.0500
 22   0     0.9265     1.0000     0.0735     0.9899     0.9384     0.0515
 23   0     0.9170     1.0000     0.0830     0.9938     0.9414     0.0524
 24   0     0.9148     1.0000     0.0852     0.9827     0.9312     0.0515
 25   0     0.9037     1.0000     0.0963     0.9699     0.9186     0.0513
 26   0     0.9096     1.0000     0.0904     0.9825     0.9299     0.0526
 27   0     0.9105     1.0000     0.0895     0.9852     0.9320     0.0532
 28   0     0.9084     1.0000     0.0916     0.9780     0.9248     0.0532
 29   0     0.9254     1.0000     0.0746     0.9964     0.9508     0.0456
 30   0     6.1457     6.0000    -0.1457     3.9800     3.6646     0.3154
 31   0     6.1507     6.0000    -0.1507     4.0236     3.7026     0.3210
 32   0     6.1801     6.0000    -0.1801     3.9796     3.6520     0.3276
 33   0     6.2032     6.0000    -0.2032     4.0091     3.6880     0.3211
 34   0     6.1538     6.0000    -0.1538     4.0132     3.7038     0.3094
 35   0     0.9206     1.0000     0.0794     0.9804     0.9262     0.0542
 36   0     0.9248     1.0000     0.0752     0.9856     0.9345     0.0511
 37   0     0.9524     1.0000     0.0476     1.0092     0.9516     0.0576
 38   0     0.9025     1.0000     0.0975     0.9898     0.9386     0.0512
 39   0     0.9158     1.0000     0.0842     0.9787     0.9222     0.0565
 40   0     0.8943     1.0000     0.1057     0.9820     0.9329     0.0491
 41   0     0.9161     1.0000     0.0839     0.9812     0.9289     0.0523
 42   0     0.9065     1.0000     0.0935     0.9839     0.9328     0.0511
 43   0     0.9281     1.0000     0.0719     0.9896     0.9384     0.0512
 44   0     0.9078     1.0000     0.0922     0.9853     0.9341     0.0512
 45   0     6.1601     6.0000    -0.1601     4.0038     3.6870     0.3168
 46   0     6.1110     6.0000    -0.1110     3.9753     3.6587     0.3166
 47   0     6.2066     6.0000    -0.2066     3.9943     3.6645     0.3298
 48   0     6.1322     6.0000    -0.1322     4.0132     3.7001     0.3131
 49   0     6.2053     6.0000    -0.2053     3.9939     3.6705     0.3234
 50   0     0.9217     1.0000     0.0783     0.9863     0.9323     0.0540
 51   0     0.9068     1.0000     0.0932     0.9831     0.9322     0.0509
 52   0     0.9520     1.0000     0.0480     1.0136     0.9583     0.0553
 53   0     0.9183     1.0000     0.0817     0.9914     0.9413     0.0501
 54   0     0.9272     1.0000     0.0728     0.9844     0.9286     0.0558
 55   0     0.8953     1.0000     0.1047     0.9773     0.9263     0.0510
 56   0     0.9232     1.0000     0.0768     0.9976     0.9472     0.0504
 57   0     0.9135     1.0000     0.0865     0.9946     0.9438     0.0508
 58   0     0.9268     1.0000     0.0732     0.9822     0.9253     0.0569
 59   0     0.9027     1.0000     0.0973     0.9777     0.9251     0.0526
 60   0     6.1818     6.0000    -0.1818     4.0005     3.6795     0.3210
 61   0     6.1962     6.0000    -0.1962     3.9798     3.6533     0.3265
 62   0     6.1659     6.0000    -0.1659     4.0224     3.7049     0.3175
 63   0     6.1692     6.0000    -0.1692     4.0273     3.7078     0.3195
 64   0     6.1467     6.0000    -0.1467     3.9849     3.6658     0.3191
 65   0     0.9016     1.0000     0.0984     0.9787     0.9290     0.0497
 66   0     0.9172     1.0000     0.0828     0.9817     0.9303     0.0514
 67   0     0.8995     1.0000     0.1005     0.9799     0.9277     0.0522
 68   0     0.9200     1.0000     0.0800     0.9870     0.9329     0.0541
 69   0     0.9192     1.0000     0.0808     0.9858     0.9350     0.0508
 70   0     0.9114     1.0000     0.0886     0.9847     0.9326     0.0521
 71   0     0.9234     1.0000     0.0766     0.9894     0.9367     0.0527
 72   0     0.9047     1.0000     0.0953     0.9834     0.9333     0.0501
 73   0     0.9283     1.0000     0.0717     0.9991     0.9466     0.0525
 74   0     0.9142     1.0000     0.0858     0.9878     0.9351     0.0527
 75   0     6.2029     6.0000    -0.2029     4.0202     3.6977     0.3225
 76   0     6.1285     6.0000    -0.1285     3.9973     3.6856     0.3117
 77   0     6.1832     6.0000    -0.1832     4.0002     3.6813     0.3189
 78   0     6.1955     6.0000    -0.1955     4.0130     3.6967     0.3163
 79   0     6.1359     6.0000    -0.1359     3.9707     3.6520     0.3187
 80   0     0.9175     1.0000     0.0825     0.9848     0.9316     0.0532
 81   0     0.9023     1.0000     0.0977     0.9831     0.9298     0.0533
 82   0     0.9136     1.0000     0.0864     0.9850     0.9340     0.0510
 83   0     0.9225     1.0000     0.0775     0.9912     0.9412     0.0500
 84   0     0.9277     1.0000     0.0723     0.9875     0.9325     0.0550
 85   0     0.9086     1.0000     0.0914     0.9826     0.9308     0.0518
 86   0     0.9057     1.0000     0.0943     0.9792     0.9266     0.0526
 87   0     0.9182     1.0000     0.0818     0.9928     0.9434     0.0494
 88   0     0.9243     1.0000     0.0757     0.9858     0.9305     0.0553
 89   0     0.9137     1.0000     0.0863     0.9808     0.9283     0.0525
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.899209
                0             6               4            6                0.918713
                0             6               5            1                0.952355
                0             6               6            1                0.955427
                1             6               2            6                0.909018
                1             6               7            1                0.946075
                1             6               8            1                0.951155
                2             6               3            6                0.922909
                2             6               9            1                0.953958
                2             6              10            1                0.954829
                3             6               4            6                0.913639
                3             6              11            1                0.950862
                3             6              12            1                0.944957
                4             6              13            1                0.954168
                4             6              14            1                0.947084
               15             6              16            6                0.913397
               15             6              19            6                0.905391
               15             6              20            1                0.942885
               15             6              21            1                0.958104
               16             6              17            6                0.904869
               16             6              22            1                0.952471
               16             6              23            1                0.949312
               17             6              18            6                0.911439
               17             6              24            1                0.949327
               17             6              25            1                0.944823
               18             6              19            6                0.913854
               18             6              26            1                0.946609
               18             6              27            1                0.951194
               19             6              28            1                0.943989
               19             6              29            1                0.975612
               30             6              31            6                0.905878
               30             6              34            6                0.905038
               30             6              35            1                0.942019
               30             6              36            1                0.965694
               31             6              32            6                0.904942
               31             6              37            1                0.967437
               31             6              38            1                0.946494
               32             6              33            6                0.895569
               32             6              39            1                0.957255
               32             6              40            1                0.946242
               33             6              34            6                0.913330
               33             6              41            1                0.951405
               33             6              42            1                0.955085
               34             6              43            1                0.966096
               34             6              44            1                0.946713
               45             6              46            6                0.912979
               45             6              49            6                0.901587
               45             6              50            1                0.949844
               45             6              51            1                0.945218
               46             6              47            6                0.883691
               46             6              52            1                0.959422
               46             6              53            1                0.952394
               47             6              48            6                0.911708
               47             6              54            1                0.957475
               47             6              55            1                0.937967
               48             6              49            6                0.908667
               48             6              56            1                0.959640
               48             6              57            1                0.946166
               49             6              58            1                0.946070
               49             6              59            1                0.949703
               60             6              61            6                0.901713
               60             6              64            6                0.898459
               60             6              65            1                0.954497
               60             6              66            1                0.954007
               61             6              62            6                0.903622
               61             6              67            1                0.944575
               61             6              68            1                0.953122
               62             6              63            6                0.921380
               62             6              69            1                0.958924
               62             6              70            1                0.954082
               63             6              64            6                0.918544
               63             6              71            1                0.954249
               63             6              72            1                0.945197
               64             6              73            1                0.954829
               64             6              74            1                0.949252
               75             6              76            6                0.914212
               75             6              79            6                0.907721
               75             6              80            1                0.955676
               75             6              81            1                0.943015
               76             6              77            6                0.906915
               76             6              82            1                0.945423
               76             6              83            1                0.960019
               77             6              78            6                0.911399
               77             6              84            1                0.950961
               77             6              85            1                0.953623
               78             6              79            6                0.901205
               78             6              86            1                0.944137
               78             6              87            1                0.957314
               79             6              88            1                0.948543
               79             6              89            1                0.951804
# -----------------------------------------------------------
$ 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     6.2321     6.0000    -0.2321     4.0116     3.6988     0.3128
  1   0     6.1561     6.0000    -0.1561     3.9579     3.6497     0.3082
  2   0     6.2507     6.0000    -0.2507     4.0386     3.7235     0.3151
  3   0     6.2008     6.0000    -0.2008     3.9901     3.6758     0.3143
  4   0     6.2097     6.0000    -0.2097     4.0014     3.6889     0.3125
  5   0     0.8900     1.0000     0.1100     0.9795     0.9290     0.0505
  6   0     0.8867     1.0000     0.1133     0.9743     0.9238     0.0505
  7   0     0.9006     1.0000     0.0994     0.9773     0.9236     0.0537
  8   0     0.9423     1.0000     0.0577     1.0176     0.9631     0.0545
  9   0     0.8844     1.0000     0.1156     0.9722     0.9209     0.0513
 10   0     0.8894     1.0000     0.1106     0.9727     0.9209     0.0518
 11   0     0.8934     1.0000     0.1066     0.9794     0.9297     0.0497
 12   0     0.8926     1.0000     0.1074     0.9787     0.9268     0.0519
 13   0     0.8873     1.0000     0.1127     0.9816     0.9331     0.0485
 14   0     0.8943     1.0000     0.1057     0.9784     0.9271     0.0513
 15   0     6.1699     6.0000    -0.1699     3.9694     3.6548     0.3146
 16   0     6.2353     6.0000    -0.2353     3.9838     3.6675     0.3163
 17   0     6.2092     6.0000    -0.2092     3.9878     3.6682     0.3196
 18   0     6.2355     6.0000    -0.2355     3.9836     3.6608     0.3228
 19   0     6.2461     6.0000    -0.2461     3.9926     3.6859     0.3067
 20   0     0.8883     1.0000     0.1117     0.9762     0.9242     0.0520
 21   0     0.8994     1.0000     0.1006     0.9843     0.9355     0.0488
 22   0     0.8984     1.0000     0.1016     0.9836     0.9333     0.0503
 23   0     0.8870     1.0000     0.1130     0.9851     0.9341     0.0510
 24   0     0.8926     1.0000     0.1074     0.9772     0.9268     0.0504
 25   0     0.8774     1.0000     0.1226     0.9675     0.9174     0.0501
 26   0     0.8856     1.0000     0.1144     0.9754     0.9239     0.0515
 27   0     0.8859     1.0000     0.1141     0.9782     0.9262     0.0520
 28   0     0.8808     1.0000     0.1192     0.9714     0.9194     0.0520
 29   0     0.8939     1.0000     0.1061     0.9865     0.9422     0.0443
 30   0     6.1965     6.0000    -0.1965     3.9683     3.6572     0.3111
 31   0     6.2051     6.0000    -0.2051     4.0143     3.6975     0.3168
 32   0     6.2292     6.0000    -0.2292     3.9814     3.6582     0.3232
 33   0     6.2524     6.0000    -0.2524     4.0013     3.6844     0.3169
 34   0     6.2031     6.0000    -0.2031     3.9961     3.6907     0.3054
 35   0     0.8978     1.0000     0.1022     0.9732     0.9200     0.0532
 36   0     0.8990     1.0000     0.1010     0.9788     0.9288     0.0500
 37   0     0.9171     1.0000     0.0829     0.9971     0.9411     0.0560
 38   0     0.8802     1.0000     0.1198     0.9806     0.9304     0.0502
 39   0     0.8898     1.0000     0.1102     0.9700     0.9148     0.0552
 40   0     0.8738     1.0000     0.1262     0.9745     0.9264     0.0481
 41   0     0.8900     1.0000     0.1100     0.9742     0.9231     0.0511
 42   0     0.8821     1.0000     0.1179     0.9725     0.9224     0.0501
 43   0     0.9015     1.0000     0.0985     0.9810     0.9309     0.0501
 44   0     0.8820     1.0000     0.1180     0.9757     0.9256     0.0501
 45   0     6.2063     6.0000    -0.2063     3.9846     3.6720     0.3126
 46   0     6.1731     6.0000    -0.1731     3.9664     3.6537     0.3127
 47   0     6.2514     6.0000    -0.2514     3.9782     3.6527     0.3255
 48   0     6.1905     6.0000    -0.1905     3.9962     3.6869     0.3093
 49   0     6.2451     6.0000    -0.2451     3.9786     3.6599     0.3187
 50   0     0.8980     1.0000     0.1020     0.9784     0.9253     0.0531
 51   0     0.8838     1.0000     0.1162     0.9774     0.9276     0.0498
 52   0     0.9218     1.0000     0.0782     1.0067     0.9527     0.0540
 53   0     0.8918     1.0000     0.1082     0.9822     0.9333     0.0489
 54   0     0.8996     1.0000     0.1004     0.9762     0.9215     0.0547
 55   0     0.8759     1.0000     0.1241     0.9727     0.9226     0.0501
 56   0     0.8942     1.0000     0.1058     0.9891     0.9399     0.0492
 57   0     0.8899     1.0000     0.1101     0.9855     0.9358     0.0497
 58   0     0.9001     1.0000     0.0999     0.9737     0.9179     0.0558
 59   0     0.8808     1.0000     0.1192     0.9717     0.9201     0.0516
 60   0     6.2372     6.0000    -0.2372     3.9986     3.6819     0.3167
 61   0     6.2400     6.0000    -0.2400     3.9796     3.6576     0.3220
 62   0     6.2165     6.0000    -0.2165     4.0042     3.6908     0.3134
 63   0     6.2173     6.0000    -0.2173     4.0074     3.6918     0.3156
 64   0     6.2019     6.0000    -0.2019     3.9783     3.6635     0.3148
 65   0     0.8764     1.0000     0.1236     0.9689     0.9204     0.0485
 66   0     0.8905     1.0000     0.1095     0.9737     0.9236     0.0501
 67   0     0.8785     1.0000     0.1215     0.9743     0.9232     0.0511
 68   0     0.8948     1.0000     0.1052     0.9761     0.9230     0.0531
 69   0     0.8939     1.0000     0.1061     0.9774     0.9277     0.0497
 70   0     0.8864     1.0000     0.1136     0.9758     0.9248     0.0510
 71   0     0.8969     1.0000     0.1031     0.9800     0.9284     0.0516
 72   0     0.8833     1.0000     0.1167     0.9766     0.9274     0.0492
 73   0     0.8981     1.0000     0.1019     0.9913     0.9400     0.0513
 74   0     0.8899     1.0000     0.1101     0.9780     0.9264     0.0516
 75   0     6.2425     6.0000    -0.2425     3.9955     3.6772     0.3183
 76   0     6.1888     6.0000    -0.1888     3.9868     3.6789     0.3079
 77   0     6.2272     6.0000    -0.2272     3.9798     3.6652     0.3146
 78   0     6.2449     6.0000    -0.2449     4.0024     3.6902     0.3122
 79   0     6.1918     6.0000    -0.1918     3.9681     3.6536     0.3145
 80   0     0.8927     1.0000     0.1073     0.9764     0.9242     0.0522
 81   0     0.8806     1.0000     0.1194     0.9760     0.9236     0.0524
 82   0     0.8897     1.0000     0.1103     0.9778     0.9278     0.0500
 83   0     0.8961     1.0000     0.1039     0.9830     0.9340     0.0490
 84   0     0.8997     1.0000     0.1003     0.9778     0.9240     0.0538
 85   0     0.8858     1.0000     0.1142     0.9769     0.9261     0.0508
 86   0     0.8816     1.0000     0.1184     0.9717     0.9201     0.0516
 87   0     0.8907     1.0000     0.1093     0.9821     0.9339     0.0482
 88   0     0.8983     1.0000     0.1017     0.9770     0.9228     0.0542
 89   0     0.8899     1.0000     0.1101     0.9743     0.9228     0.0515
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.916548
                0             6               4            6                0.926681
                0             6               5            1                0.937673
                0             6               6            1                0.939385
                1             6               2            6                0.929079
                1             6               7            1                0.931189
                1             6               8            1                0.936113
                2             6               3            6                0.928734
                2             6               9            1                0.938319
                2             6              10            1                0.937729
                3             6               4            6                0.923634
                3             6              11            1                0.937991
                3             6              12            1                0.931155
                4             6              13            1                0.941260
                4             6              14            1                0.934058
               15             6              16            6                0.909116
               15             6              19            6                0.910485
               15             6              20            1                0.931830
               15             6              21            1                0.946548
               16             6              17            6                0.914199
               16             6              22            1                0.940854
               16             6              23            1                0.936921
               17             6              18            6                0.915622
               17             6              24            1                0.935464
               17             6              25            1                0.934270
               18             6              19            6                0.911552
               18             6              26            1                0.933590
               18             6              27            1                0.936462
               19             6              28            1                0.931087
               19             6              29            1                0.965861
               30             6              31            6                0.920254
               30             6              34            6                0.914053
               30             6              35            1                0.924815
               30             6              36            1                0.953938
               31             6              32            6                0.922695
               31             6              37            1                0.948140
               31             6              38            1                0.930807
               32             6              33            6                0.908124
               32             6              39            1                0.937446
               32             6              40            1                0.934181
               33             6              34            6                0.924982
               33             6              41            1                0.937680
               33             6              42            1                0.938084
               34             6              43            1                0.952319
               34             6              44            1                0.932497
               45             6              46            6                0.921745
               45             6              49            6                0.913739
               45             6              50            1                0.934816
               45             6              51            1                0.933681
               46             6              47            6                0.896096
               46             6              52            1                0.946022
               46             6              53            1                0.941535
               47             6              48            6                0.916680
               47             6              54            1                0.944089
               47             6              55            1                0.926317
               48             6              49            6                0.921345
               48             6              56            1                0.948085
               48             6              57            1                0.933792
               49             6              58            1                0.929120
               49             6              59            1                0.935121
               60             6              61            6                0.914315
               60             6              64            6                0.913060
               60             6              65            1                0.940304
               60             6              66            1                0.941297
               61             6              62            6                0.918039
               61             6              67            1                0.930329
               61             6              68            1                0.936827
               62             6              63            6                0.929187
               62             6              69            1                0.943277
               62             6              70            1                0.937995
               63             6              64            6                0.927007
               63             6              71            1                0.938552
               63             6              72            1                0.932445
               64             6              73            1                0.941991
               64             6              74            1                0.931715
               75             6              76            6                0.919155
               75             6              79            6                0.921131
               75             6              80            1                0.941075
               75             6              81            1                0.929349
               76             6              77            6                0.918092
               76             6              82            1                0.933318
               76             6              83            1                0.948975
               77             6              78            6                0.917986
               77             6              84            1                0.935858
               77             6              85            1                0.941667
               78             6              79            6                0.914615
               78             6              86            1                0.930916
               78             6              87            1                0.944742
               79             6              88            1                0.932310
               79             6              89            1                0.939170
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.2013911631
        Correlation Energy:       -5.0629194665
        Total MP2 Energy:      -1176.2643106296
# -----------------------------------------------------------
$ 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) :        0.3836411704
        Electronic Contribution:
                  0    
      0      -0.163985
      1      -0.534906
      2       0.623455
        Nuclear Contribution:
                  0    
      0       0.136568
      1       0.441836
      2      -0.739072
        Total Dipole moment:
                  0    
      0      -0.027417
      1      -0.093069
      2      -0.115617
# -----------------------------------------------------------
$ 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) :        0.3859383812
        Electronic Contribution:
                  0    
      0      -0.164441
      1      -0.533606
      2       0.621361
        Nuclear Contribution:
                  0    
      0       0.136568
      1       0.441836
      2      -0.739072
        Total Dipole moment:
                  0    
      0      -0.027874
      1      -0.091770
      2      -0.117711
# -----------------------------------------------------------
$ 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) :        0.3944201258
        Electronic Contribution:
                  0    
      0      -0.177326
      1      -0.493045
      2       0.598376
        Nuclear Contribution:
                  0    
      0       0.136568
      1       0.441836
      2      -0.739072
        Total Dipole moment:
                  0    
      0      -0.040758
      1      -0.051209
      2      -0.140696
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     17.950000000000   19.610000000000   14.180000000000
               1 C     19.150000000000   20.300000000000   13.590000000000
               2 C     18.740000000000   20.990000000000   12.350000000000
               3 C     17.260000000000   20.660000000000   12.120000000000
               4 C     16.720000000000   20.230000000000   13.500000000000
               5 H     17.880000000000   19.690000000000   15.260000000000
               6 H     18.030000000000   18.540000000000   13.990000000000
               7 H     19.910000000000   19.530000000000   13.280000000000
               8 H     19.630000000000   20.950000000000   14.320000000000
               9 H     19.250000000000   20.720000000000   11.410000000000
              10 H     18.850000000000   22.090000000000   12.370000000000
              11 H     17.130000000000   19.850000000000   11.420000000000
              12 H     16.730000000000   21.570000000000   11.760000000000
              13 H     15.900000000000   19.570000000000   13.400000000000
              14 H     16.330000000000   21.080000000000   14.080000000000
              15 C     22.160000000000   19.680000000000   15.750000000000
              16 C     21.160000000000   20.340000000000   16.710000000000
              17 C     21.120000000000   21.810000000000   16.340000000000
              18 C     22.300000000000   22.080000000000   15.340000000000
              19 C     22.960000000000   20.730000000000   15.030000000000
              20 H     21.660000000000   19.090000000000   14.950000000000
              21 H     22.750000000000   19.100000000000   16.410000000000
              22 H     21.560000000000   20.170000000000   17.700000000000
              23 H     20.190000000000   19.860000000000   16.650000000000
              24 H     21.320000000000   22.440000000000   17.210000000000
              25 H     20.140000000000   22.020000000000   15.920000000000
              26 H     23.040000000000   22.760000000000   15.800000000000
              27 H     21.910000000000   22.590000000000   14.430000000000
              28 H     24.060000000000   20.690000000000   15.230000000000
              29 H     22.930000000000   20.590000000000   14.080000000000
              30 C     22.560000000000   23.120000000000   22.440000000000
              31 C     21.060000000000   23.350000000000   22.470000000000
              32 C     20.410000000000   22.050000000000   22.050000000000
              33 C     21.570000000000   21.110000000000   21.560000000000
              34 C     22.830000000000   21.960000000000   21.560000000000
              35 H     23.010000000000   22.940000000000   23.460000000000
              36 H     23.130000000000   23.880000000000   21.960000000000
              37 H     20.960000000000   24.230000000000   21.760000000000
              38 H     20.690000000000   23.800000000000   23.400000000000
              39 H     19.740000000000   22.180000000000   21.130000000000
              40 H     19.710000000000   21.670000000000   22.760000000000
              41 H     21.390000000000   20.580000000000   20.640000000000
              42 H     21.510000000000   20.280000000000   22.230000000000
              43 H     23.090000000000   22.440000000000   20.660000000000
              44 H     23.740000000000   21.410000000000   21.790000000000
              45 C     20.190000000000   16.290000000000   18.040000000000
              46 C     21.720000000000   16.350000000000   17.970000000000
              47 C     22.290000000000   16.200000000000   19.400000000000
              48 C     21.080000000000   16.620000000000   20.300000000000
              49 C     19.820000000000   16.380000000000   19.490000000000
              50 H     19.840000000000   15.270000000000   17.720000000000
              51 H     19.770000000000   17.040000000000   17.380000000000
              52 H     22.190000000000   17.280000000000   17.640000000000
              53 H     22.120000000000   15.530000000000   17.440000000000
              54 H     23.050000000000   17.040000000000   19.440000000000
              55 H     22.790000000000   15.240000000000   19.620000000000
              56 H     21.170000000000   17.660000000000   20.500000000000
              57 H     20.990000000000   16.070000000000   21.220000000000
              58 H     19.140000000000   17.290000000000   19.660000000000
              59 H     19.150000000000   15.520000000000   19.710000000000
              60 C     19.320000000000   24.320000000000   19.690000000000
              61 C     20.100000000000   25.660000000000   19.780000000000
              62 C     19.720000000000   26.420000000000   18.540000000000
              63 C     18.390000000000   25.790000000000   18.030000000000
              64 C     18.480000000000   24.310000000000   18.440000000000
              65 H     18.680000000000   24.180000000000   20.550000000000
              66 H     19.970000000000   23.490000000000   19.560000000000
              67 H     21.200000000000   25.570000000000   19.960000000000
              68 H     19.680000000000   26.340000000000   20.550000000000
              69 H     20.550000000000   26.310000000000   17.890000000000
              70 H     19.580000000000   27.510000000000   18.620000000000
              71 H     18.390000000000   25.800000000000   16.940000000000
              72 H     17.500000000000   26.300000000000   18.370000000000
              73 H     18.880000000000   23.730000000000   17.610000000000
              74 H     17.480000000000   23.870000000000   18.620000000000
              75 C     27.820000000000   21.850000000000   11.360000000000
              76 C     28.060000000000   22.540000000000   12.730000000000
              77 C     27.110000000000   21.840000000000   13.640000000000
              78 C     26.000000000000   21.110000000000   12.860000000000
              79 C     26.630000000000   20.920000000000   11.510000000000
              80 H     28.630000000000   21.160000000000   11.090000000000
              81 H     27.730000000000   22.530000000000   10.460000000000
              82 H     27.910000000000   23.620000000000   12.690000000000
              83 H     29.010000000000   22.330000000000   13.150000000000
              84 H     26.640000000000   22.640000000000   14.250000000000
              85 H     27.780000000000   21.300000000000   14.310000000000
              86 H     25.010000000000   21.620000000000   12.780000000000
              87 H     25.770000000000   20.220000000000   13.360000000000
              88 H     25.830000000000   21.150000000000   10.740000000000
              89 H     26.930000000000   19.870000000000   11.330000000000
