-------------------------------------------------------------
----------------------- !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:    -1171.1989983906
# -----------------------------------------------------------
$ 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     6.1979     6.0000    -0.1979     3.9143     3.9143     0.0000
  1   0     6.1117     6.0000    -0.1117     3.8327     3.8327    -0.0000
  2   0     6.1130     6.0000    -0.1130     3.8763     3.8763    -0.0000
  3   0     6.1951     6.0000    -0.1951     3.9152     3.9152    -0.0000
  4   0     6.1413     6.0000    -0.1413     3.8933     3.8933    -0.0000
  5   0     0.9244     1.0000     0.0756     0.9691     0.9691    -0.0000
  6   0     0.9167     1.0000     0.0833     0.9734     0.9734    -0.0000
  7   0     0.9478     1.0000     0.0522     0.9917     0.9917     0.0000
  8   0     0.9355     1.0000     0.0645     0.9778     0.9778     0.0000
  9   0     0.9380     1.0000     0.0620     0.9995     0.9995    -0.0000
 10   0     0.9208     1.0000     0.0792     0.9738     0.9738    -0.0000
 11   0     0.9101     1.0000     0.0899     0.9752     0.9752    -0.0000
 12   0     0.9158     1.0000     0.0842     0.9743     0.9743    -0.0000
 13   0     0.9176     1.0000     0.0824     0.9819     0.9819     0.0000
 14   0     0.9151     1.0000     0.0849     0.9770     0.9770    -0.0000
 15   0     6.1500     6.0000    -0.1500     3.8828     3.8828     0.0000
 16   0     6.1863     6.0000    -0.1863     3.9140     3.9140     0.0000
 17   0     6.1364     6.0000    -0.1364     3.8997     3.8997     0.0000
 18   0     6.1776     6.0000    -0.1776     3.8982     3.8982     0.0000
 19   0     6.1569     6.0000    -0.1569     3.8969     3.8969     0.0000
 20   0     0.9412     1.0000     0.0588     0.9803     0.9803     0.0000
 21   0     0.9197     1.0000     0.0803     0.9782     0.9782     0.0000
 22   0     0.9114     1.0000     0.0886     0.9728     0.9728     0.0000
 23   0     0.9165     1.0000     0.0835     0.9769     0.9769     0.0000
 24   0     0.9275     1.0000     0.0725     0.9777     0.9777    -0.0000
 25   0     0.9098     1.0000     0.0902     0.9733     0.9733    -0.0000
 26   0     0.9196     1.0000     0.0804     0.9732     0.9732     0.0000
 27   0     0.9154     1.0000     0.0846     0.9785     0.9785    -0.0000
 28   0     0.9072     1.0000     0.0928     0.9754     0.9754    -0.0000
 29   0     0.9252     1.0000     0.0748     0.9769     0.9769    -0.0000
 30   0     6.2100     6.0000    -0.2100     3.9160     3.9160     0.0000
 31   0     6.0862     6.0000    -0.0862     3.8625     3.8625     0.0000
 32   0     6.1940     6.0000    -0.1940     3.9113     3.9113    -0.0000
 33   0     6.1153     6.0000    -0.1153     3.8912     3.8912     0.0000
 34   0     6.1810     6.0000    -0.1810     3.9074     3.9074     0.0000
 35   0     0.9253     1.0000     0.0747     0.9838     0.9838     0.0000
 36   0     0.9170     1.0000     0.0830     0.9794     0.9794     0.0000
 37   0     0.9310     1.0000     0.0690     0.9841     0.9841     0.0000
 38   0     0.9188     1.0000     0.0812     0.9759     0.9759     0.0000
 39   0     0.9433     1.0000     0.0567     0.9866     0.9866     0.0000
 40   0     0.9173     1.0000     0.0827     0.9716     0.9716    -0.0000
 41   0     0.9151     1.0000     0.0849     0.9794     0.9794     0.0000
 42   0     0.9238     1.0000     0.0762     0.9801     0.9801     0.0000
 43   0     0.9258     1.0000     0.0742     0.9808     0.9808     0.0000
 44   0     0.8988     1.0000     0.1012     0.9702     0.9702     0.0000
 45   0     6.1559     6.0000    -0.1559     3.8836     3.8836     0.0000
 46   0     6.1821     6.0000    -0.1821     3.8903     3.8903     0.0000
 47   0     6.1579     6.0000    -0.1579     3.8820     3.8820     0.0000
 48   0     6.1789     6.0000    -0.1789     3.8797     3.8797     0.0000
 49   0     6.1373     6.0000    -0.1373     3.8965     3.8965     0.0000
 50   0     0.9152     1.0000     0.0848     0.9751     0.9751     0.0000
 51   0     0.9149     1.0000     0.0851     0.9768     0.9768     0.0000
 52   0     0.9193     1.0000     0.0807     0.9756     0.9756     0.0000
 53   0     0.9173     1.0000     0.0827     0.9722     0.9722    -0.0000
 54   0     0.9262     1.0000     0.0738     0.9784     0.9784    -0.0000
 55   0     0.9052     1.0000     0.0948     0.9755     0.9755    -0.0000
 56   0     0.9423     1.0000     0.0577     0.9867     0.9867    -0.0000
 57   0     0.9149     1.0000     0.0851     0.9773     0.9773    -0.0000
 58   0     0.9165     1.0000     0.0835     0.9778     0.9778     0.0000
 59   0     0.9144     1.0000     0.0856     0.9769     0.9769     0.0000
 60   0     6.1152     6.0000    -0.1152     3.8892     3.8892    -0.0000
 61   0     6.1561     6.0000    -0.1561     3.9088     3.9088     0.0000
 62   0     6.1460     6.0000    -0.1460     3.8914     3.8914    -0.0000
 63   0     6.1889     6.0000    -0.1889     3.8865     3.8865    -0.0000
 64   0     6.2080     6.0000    -0.2080     3.8969     3.8969    -0.0000
 65   0     0.9321     1.0000     0.0679     0.9871     0.9871    -0.0000
 66   0     0.9138     1.0000     0.0862     0.9787     0.9787    -0.0000
 67   0     0.9212     1.0000     0.0788     0.9747     0.9747     0.0000
 68   0     0.9111     1.0000     0.0889     0.9754     0.9754     0.0000
 69   0     0.9160     1.0000     0.0840     0.9758     0.9758    -0.0000
 70   0     0.9248     1.0000     0.0752     0.9732     0.9732    -0.0000
 71   0     0.9244     1.0000     0.0756     0.9739     0.9739    -0.0000
 72   0     0.9110     1.0000     0.0890     0.9763     0.9763    -0.0000
 73   0     0.9138     1.0000     0.0862     0.9706     0.9706    -0.0000
 74   0     0.9170     1.0000     0.0830     0.9716     0.9716     0.0000
 75   0     6.1936     6.0000    -0.1936     3.9258     3.9258     0.0000
 76   0     6.1622     6.0000    -0.1622     3.8830     3.8830    -0.0000
 77   0     6.1615     6.0000    -0.1615     3.8892     3.8892     0.0000
 78   0     6.1745     6.0000    -0.1745     3.8876     3.8876    -0.0000
 79   0     6.1284     6.0000    -0.1284     3.8605     3.8605    -0.0000
 80   0     0.9137     1.0000     0.0863     0.9725     0.9725     0.0000
 81   0     0.9034     1.0000     0.0966     0.9791     0.9791     0.0000
 82   0     0.9159     1.0000     0.0841     0.9786     0.9786    -0.0000
 83   0     0.9164     1.0000     0.0836     0.9749     0.9749    -0.0000
 84   0     0.9111     1.0000     0.0889     0.9766     0.9766    -0.0000
 85   0     0.9376     1.0000     0.0624     0.9754     0.9754     0.0000
 86   0     0.9268     1.0000     0.0732     0.9795     0.9795    -0.0000
 87   0     0.9042     1.0000     0.0958     0.9707     0.9707    -0.0000
 88   0     0.8925     1.0000     0.1075     0.9659     0.9659    -0.0000
 89   0     0.9566     1.0000     0.0434     0.9734     0.9734    -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                0.962763
                0             6               4            6                0.968668
                0             6               5            1                1.003608
                0             6               6            1                0.997157
                1             6               2            6                0.945401
                1             6               7            1                0.987103
                1             6               8            1                1.000293
                2             6               3            6                0.974610
                2             6               9            1                0.996172
                2             6              10            1                0.993421
                3             6               4            6                0.971386
                3             6              11            1                0.990148
                3             6              12            1                0.996676
                4             6              13            1                0.993681
                4             6              14            1                0.995654
               15             6              16            6                0.973831
               15             6              19            6                0.964989
               15             6              20            1                0.989247
               15             6              21            1                0.989057
               16             6              17            6                0.986117
               16             6              22            1                0.989396
               16             6              23            1                0.988954
               17             6              18            6                0.969782
               17             6              24            1                0.996247
               17             6              25            1                0.988637
               18             6              19            6                0.972541
               18             6              26            1                0.994628
               18             6              27            1                0.998152
               19             6              28            1                0.988258
               19             6              29            1                0.996551
               30             6              31            6                0.960586
               30             6              34            6                0.971076
               30             6              35            1                0.998957
               30             6              36            1                0.995832
               31             6              32            6                0.970437
               31             6              37            1                0.986017
               31             6              38            1                0.995196
               32             6              33            6                0.975269
               32             6              39            1                0.997764
               32             6              40            1                0.994225
               33             6              34            6                0.984251
               33             6              41            1                0.986118
               33             6              42            1                0.991347
               34             6              43            1                0.996391
               34             6              44            1                0.993732
               45             6              46            6                0.953664
               45             6              49            6                0.973535
               45             6              50            1                1.001659
               45             6              51            1                0.991961
               46             6              47            6                0.973142
               46             6              52            1                0.987259
               46             6              53            1                0.999714
               47             6              48            6                0.958937
               47             6              54            1                0.986958
               47             6              55            1                0.991150
               48             6              49            6                0.964472
               48             6              56            1                1.001530
               48             6              57            1                0.992829
               49             6              58            1                0.991321
               49             6              59            1                0.992184
               60             6              61            6                0.976083
               60             6              64            6                0.968266
               60             6              65            1                0.993819
               60             6              66            1                0.988129
               61             6              62            6                0.976756
               61             6              67            1                0.988418
               61             6              68            1                0.987674
               62             6              63            6                0.966201
               62             6              69            1                0.991851
               62             6              70            1                0.993981
               63             6              64            6                0.963684
               63             6              71            1                0.992912
               63             6              72            1                0.995763
               64             6              73            1                0.991989
               64             6              74            1                0.996714
               75             6              76            6                0.975986
               75             6              79            6                0.972578
               75             6              80            1                1.000097
               75             6              81            1                0.975901
               76             6              77            6                0.967831
               76             6              82            1                0.987121
               76             6              83            1                0.997484
               77             6              78            6                0.967023
               77             6              84            1                0.993181
               77             6              85            1                1.000849
               78             6              79            6                0.950977
               78             6              86            1                0.991195
               78             6              87            1                0.996039
               79             6              88            1                0.978576
               79             6              89            1                1.000991
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 2
     Number of atoms                     : 90
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 90
  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence
  ATOM       NA         ZA         QA         VA         BVA        FA
  0   0     6.2059     6.0000    -0.2059     4.0251     3.7051     0.3200
  1   0     6.1186     6.0000    -0.1186     3.9382     3.6243     0.3139
  2   0     6.1201     6.0000    -0.1201     3.9810     3.6658     0.3152
  3   0     6.2027     6.0000    -0.2027     4.0254     3.6982     0.3272
  4   0     6.1486     6.0000    -0.1486     3.9995     3.6826     0.3169
  5   0     0.9204     1.0000     0.0796     0.9787     0.9259     0.0528
  6   0     0.9129     1.0000     0.0871     0.9830     0.9310     0.0520
  7   0     0.9452     1.0000     0.0548     1.0045     0.9493     0.0552
  8   0     0.9310     1.0000     0.0690     0.9872     0.9347     0.0525
  9   0     0.9351     1.0000     0.0649     1.0108     0.9599     0.0509
 10   0     0.9169     1.0000     0.0831     0.9833     0.9292     0.0541
 11   0     0.9063     1.0000     0.0937     0.9843     0.9320     0.0523
 12   0     0.9120     1.0000     0.0880     0.9838     0.9309     0.0529
 13   0     0.9140     1.0000     0.0860     0.9915     0.9426     0.0489
 14   0     0.9113     1.0000     0.0887     0.9862     0.9343     0.0519
 15   0     6.1576     6.0000    -0.1576     3.9931     3.6679     0.3252
 16   0     6.1941     6.0000    -0.1941     4.0238     3.6990     0.3248
 17   0     6.1440     6.0000    -0.1440     4.0063     3.6897     0.3166
 18   0     6.1855     6.0000    -0.1855     4.0082     3.6882     0.3200
 19   0     6.1653     6.0000    -0.1653     4.0079     3.6801     0.3278
 20   0     0.9372     1.0000     0.0628     0.9909     0.9349     0.0560
 21   0     0.9154     1.0000     0.0846     0.9873     0.9360     0.0513
 22   0     0.9075     1.0000     0.0925     0.9818     0.9302     0.0516
 23   0     0.9126     1.0000     0.0874     0.9862     0.9310     0.0552
 24   0     0.9236     1.0000     0.0764     0.9875     0.9332     0.0543
 25   0     0.9060     1.0000     0.0940     0.9826     0.9316     0.0510
 26   0     0.9156     1.0000     0.0844     0.9826     0.9311     0.0515
 27   0     0.9116     1.0000     0.0884     0.9877     0.9357     0.0520
 28   0     0.9031     1.0000     0.0969     0.9842     0.9327     0.0515
 29   0     0.9218     1.0000     0.0782     0.9872     0.9305     0.0567
 30   0     6.2185     6.0000    -0.2185     4.0314     3.6980     0.3334
 31   0     6.0931     6.0000    -0.0931     3.9662     3.6554     0.3108
 32   0     6.2019     6.0000    -0.2019     4.0230     3.6946     0.3284
 33   0     6.1229     6.0000    -0.1229     3.9983     3.6739     0.3244
 34   0     6.1888     6.0000    -0.1888     4.0180     3.6956     0.3224
 35   0     0.9211     1.0000     0.0789     0.9934     0.9383     0.0551
 36   0     0.9132     1.0000     0.0868     0.9887     0.9364     0.0523
 37   0     0.9273     1.0000     0.0727     0.9946     0.9435     0.0511
 38   0     0.9146     1.0000     0.0854     0.9852     0.9332     0.0520
 39   0     0.9395     1.0000     0.0605     0.9975     0.9441     0.0534
 40   0     0.9133     1.0000     0.0867     0.9809     0.9276     0.0533
 41   0     0.9115     1.0000     0.0885     0.9893     0.9383     0.0510
 42   0     0.9198     1.0000     0.0802     0.9895     0.9356     0.0539
 43   0     0.9218     1.0000     0.0782     0.9903     0.9393     0.0510
 44   0     0.8949     1.0000     0.1051     0.9791     0.9293     0.0498
 45   0     6.1637     6.0000    -0.1637     3.9928     3.6759     0.3169
 46   0     6.1901     6.0000    -0.1901     4.0015     3.6770     0.3245
 47   0     6.1653     6.0000    -0.1653     3.9927     3.6597     0.3330
 48   0     6.1861     6.0000    -0.1861     3.9909     3.6626     0.3283
 49   0     6.1446     6.0000    -0.1446     4.0025     3.6859     0.3166
 50   0     0.9113     1.0000     0.0887     0.9845     0.9339     0.0506
 51   0     0.9111     1.0000     0.0889     0.9862     0.9357     0.0505
 52   0     0.9155     1.0000     0.0845     0.9852     0.9344     0.0508
 53   0     0.9132     1.0000     0.0868     0.9816     0.9283     0.0533
 54   0     0.9230     1.0000     0.0770     0.9894     0.9310     0.0584
 55   0     0.9013     1.0000     0.0987     0.9845     0.9320     0.0525
 56   0     0.9391     1.0000     0.0609     0.9980     0.9404     0.0576
 57   0     0.9109     1.0000     0.0891     0.9864     0.9337     0.0527
 58   0     0.9127     1.0000     0.0873     0.9872     0.9355     0.0517
 59   0     0.9106     1.0000     0.0894     0.9861     0.9350     0.0511
 60   0     6.1227     6.0000    -0.1227     3.9951     3.6770     0.3181
 61   0     6.1645     6.0000    -0.1645     4.0181     3.7007     0.3174
 62   0     6.1537     6.0000    -0.1537     3.9988     3.6861     0.3127
 63   0     6.1963     6.0000    -0.1963     3.9968     3.6762     0.3206
 64   0     6.2159     6.0000    -0.2159     4.0089     3.6820     0.3269
 65   0     0.9282     1.0000     0.0718     0.9970     0.9420     0.0550
 66   0     0.9097     1.0000     0.0903     0.9877     0.9373     0.0504
 67   0     0.9172     1.0000     0.0828     0.9843     0.9323     0.0520
 68   0     0.9070     1.0000     0.0930     0.9844     0.9325     0.0519
 69   0     0.9119     1.0000     0.0881     0.9849     0.9347     0.0502
 70   0     0.9211     1.0000     0.0789     0.9833     0.9305     0.0528
 71   0     0.9207     1.0000     0.0793     0.9838     0.9295     0.0543
 72   0     0.9073     1.0000     0.0927     0.9854     0.9357     0.0497
 73   0     0.9100     1.0000     0.0900     0.9801     0.9255     0.0546
 74   0     0.9133     1.0000     0.0867     0.9811     0.9290     0.0521
 75   0     6.2017     6.0000    -0.2017     4.0368     3.7160     0.3208
 76   0     6.1705     6.0000    -0.1705     3.9944     3.6653     0.3291
 77   0     6.1695     6.0000    -0.1695     3.9976     3.6803     0.3173
 78   0     6.1828     6.0000    -0.1828     3.9983     3.6804     0.3179
 79   0     6.1351     6.0000    -0.1351     3.9674     3.6506     0.3168
 80   0     0.9096     1.0000     0.0904     0.9813     0.9307     0.0506
 81   0     0.8995     1.0000     0.1005     0.9880     0.9365     0.0515
 82   0     0.9119     1.0000     0.0881     0.9879     0.9344     0.0535
 83   0     0.9124     1.0000     0.0876     0.9841     0.9309     0.0532
 84   0     0.9070     1.0000     0.0930     0.9854     0.9375     0.0479
 85   0     0.9337     1.0000     0.0663     0.9857     0.9328     0.0529
 86   0     0.9229     1.0000     0.0771     0.9893     0.9363     0.0530
 87   0     0.9001     1.0000     0.0999     0.9791     0.9291     0.0500
 88   0     0.8885     1.0000     0.1115     0.9744     0.9258     0.0486
 89   0     0.9531     1.0000     0.0469     0.9852     0.9280     0.0572
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.902084
                0             6               4            6                0.906994
                0             6               5            1                0.961156
                0             6               6            1                0.955907
                1             6               2            6                0.883618
                1             6               7            1                0.946190
                1             6               8            1                0.957736
                2             6               3            6                0.910946
                2             6               9            1                0.957981
                2             6              10            1                0.949891
                3             6               4            6                0.905429
                3             6              11            1                0.948420
                3             6              12            1                0.954403
                4             6              13            1                0.955600
                4             6              14            1                0.954129
               15             6              16            6                0.910972
               15             6              19            6                0.901523
               15             6              20            1                0.944894
               15             6              21            1                0.948059
               16             6              17            6                0.923337
               16             6              22            1                0.948266
               16             6              23            1                0.944432
               17             6              18            6                0.909110
               17             6              24            1                0.952962
               17             6              25            1                0.948328
               18             6              19            6                0.909087
               18             6              26            1                0.953701
               18             6              27            1                0.956547
               19             6              28            1                0.947059
               19             6              29            1                0.951285
               30             6              31            6                0.899088
               30             6              34            6                0.905003
               30             6              35            1                0.954410
               30             6              36            1                0.953959
               31             6              32            6                0.908727
               31             6              37            1                0.946669
               31             6              38            1                0.953254
               32             6              33            6                0.907390
               32             6              39            1                0.956400
               32             6              40            1                0.951117
               33             6              34            6                0.920800
               33             6              41            1                0.946318
               33             6              42            1                0.947923
               34             6              43            1                0.955969
               34             6              44            1                0.954052
               45             6              46            6                0.892448
               45             6              49            6                0.910013
               45             6              50            1                0.961361
               45             6              51            1                0.952231
               46             6              47            6                0.907425
               46             6              52            1                0.947367
               46             6              53            1                0.956650
               47             6              48            6                0.893959
               47             6              54            1                0.941028
               47             6              55            1                0.948848
               48             6              49            6                0.902773
               48             6              56            1                0.956361
               48             6              57            1                0.950584
               49             6              58            1                0.950241
               49             6              59            1                0.951700
               60             6              61            6                0.914470
               60             6              64            6                0.905465
               60             6              65            1                0.949792
               60             6              66            1                0.948080
               61             6              62            6                0.916646
               61             6              67            1                0.947403
               61             6              68            1                0.946408
               62             6              63            6                0.905417
               62             6              69            1                0.952259
               62             6              70            1                0.952579
               63             6              64            6                0.899931
               63             6              71            1                0.949778
               63             6              72            1                0.956518
               64             6              73            1                0.948248
               64             6              74            1                0.955166
               75             6              76            6                0.913432
               75             6              79            6                0.911315
               75             6              80            1                0.959190
               75             6              81            1                0.935271
               76             6              77            6                0.901225
               76             6              82            1                0.944535
               76             6              83            1                0.954523
               77             6              78            6                0.906997
               77             6              84            1                0.955419
               77             6              85            1                0.959213
               78             6              79            6                0.889760
               78             6              86            1                0.949384
               78             6              87            1                0.955606
               79             6              88            1                0.940154
               79             6              89            1                0.955725
# -----------------------------------------------------------
$ 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     6.2496     6.0000    -0.2496     3.9921     3.6765     0.3156
  1   0     6.1790     6.0000    -0.1790     3.9255     3.6158     0.3097
  2   0     6.1828     6.0000    -0.1828     3.9671     3.6560     0.3111
  3   0     6.2467     6.0000    -0.2467     4.0051     3.6820     0.3231
  4   0     6.2042     6.0000    -0.2042     3.9848     3.6716     0.3132
  5   0     0.8928     1.0000     0.1072     0.9704     0.9187     0.0517
  6   0     0.8854     1.0000     0.1146     0.9771     0.9264     0.0507
  7   0     0.9181     1.0000     0.0819     1.0019     0.9481     0.0538
  8   0     0.8984     1.0000     0.1016     0.9744     0.9233     0.0511
  9   0     0.9045     1.0000     0.0955     1.0051     0.9554     0.0497
 10   0     0.8915     1.0000     0.1085     0.9747     0.9217     0.0530
 11   0     0.8828     1.0000     0.1172     0.9772     0.9260     0.0512
 12   0     0.8875     1.0000     0.1125     0.9748     0.9229     0.0519
 13   0     0.8890     1.0000     0.1110     0.9838     0.9359     0.0479
 14   0     0.8872     1.0000     0.1128     0.9779     0.9269     0.0510
 15   0     6.2148     6.0000    -0.2148     3.9910     3.6703     0.3207
 16   0     6.2346     6.0000    -0.2346     4.0039     3.6837     0.3202
 17   0     6.1974     6.0000    -0.1974     3.9908     3.6784     0.3124
 18   0     6.2346     6.0000    -0.2346     3.9888     3.6730     0.3158
 19   0     6.2127     6.0000    -0.2127     3.9942     3.6708     0.3234
 20   0     0.9100     1.0000     0.0900     0.9847     0.9301     0.0546
 21   0     0.8891     1.0000     0.1109     0.9782     0.9282     0.0500
 22   0     0.8852     1.0000     0.1148     0.9752     0.9246     0.0506
 23   0     0.8878     1.0000     0.1122     0.9781     0.9241     0.0540
 24   0     0.8971     1.0000     0.1029     0.9780     0.9248     0.0532
 25   0     0.8835     1.0000     0.1165     0.9771     0.9271     0.0500
 26   0     0.8908     1.0000     0.1092     0.9735     0.9230     0.0505
 27   0     0.8848     1.0000     0.1152     0.9801     0.9294     0.0507
 28   0     0.8837     1.0000     0.1163     0.9778     0.9272     0.0506
 29   0     0.8937     1.0000     0.1063     0.9827     0.9274     0.0553
 30   0     6.2664     6.0000    -0.2664     4.0050     3.6763     0.3287
 31   0     6.1579     6.0000    -0.1579     3.9598     3.6533     0.3065
 32   0     6.2501     6.0000    -0.2501     3.9872     3.6633     0.3239
 33   0     6.1780     6.0000    -0.1780     3.9838     3.6638     0.3200
 34   0     6.2347     6.0000    -0.2347     3.9956     3.6774     0.3182
 35   0     0.8926     1.0000     0.1074     0.9848     0.9310     0.0538
 36   0     0.8882     1.0000     0.1118     0.9849     0.9339     0.0510
 37   0     0.8992     1.0000     0.1008     0.9897     0.9400     0.0497
 38   0     0.8907     1.0000     0.1093     0.9784     0.9275     0.0509
 39   0     0.9107     1.0000     0.0893     0.9937     0.9417     0.0520
 40   0     0.8853     1.0000     0.1147     0.9710     0.9190     0.0520
 41   0     0.8924     1.0000     0.1076     0.9931     0.9431     0.0500
 42   0     0.8945     1.0000     0.1055     0.9804     0.9275     0.0529
 43   0     0.8937     1.0000     0.1063     0.9825     0.9327     0.0498
 44   0     0.8728     1.0000     0.1272     0.9731     0.9244     0.0487
 45   0     6.2146     6.0000    -0.2146     3.9695     3.6566     0.3129
 46   0     6.2453     6.0000    -0.2453     3.9835     3.6633     0.3202
 47   0     6.2068     6.0000    -0.2068     3.9780     3.6496     0.3284
 48   0     6.2351     6.0000    -0.2351     3.9857     3.6619     0.3238
 49   0     6.1948     6.0000    -0.1948     3.9823     3.6697     0.3126
 50   0     0.8865     1.0000     0.1135     0.9752     0.9257     0.0495
 51   0     0.8852     1.0000     0.1148     0.9815     0.9322     0.0493
 52   0     0.8879     1.0000     0.1121     0.9778     0.9283     0.0495
 53   0     0.8883     1.0000     0.1117     0.9733     0.9210     0.0523
 54   0     0.8999     1.0000     0.1001     0.9863     0.9292     0.0571
 55   0     0.8813     1.0000     0.1187     0.9770     0.9254     0.0516
 56   0     0.9115     1.0000     0.0885     0.9936     0.9374     0.0562
 57   0     0.8867     1.0000     0.1133     0.9759     0.9243     0.0516
 58   0     0.8873     1.0000     0.1127     0.9801     0.9296     0.0505
 59   0     0.8865     1.0000     0.1135     0.9776     0.9275     0.0501
 60   0     6.1809     6.0000    -0.1809     3.9905     3.6764     0.3141
 61   0     6.2119     6.0000    -0.2119     4.0056     3.6925     0.3131
 62   0     6.2071     6.0000    -0.2071     3.9876     3.6789     0.3087
 63   0     6.2426     6.0000    -0.2426     3.9786     3.6620     0.3166
 64   0     6.2555     6.0000    -0.2555     3.9900     3.6675     0.3225
 65   0     0.8974     1.0000     0.1026     0.9890     0.9353     0.0537
 66   0     0.8886     1.0000     0.1114     0.9798     0.9304     0.0494
 67   0     0.8941     1.0000     0.1059     0.9763     0.9253     0.0510
 68   0     0.8842     1.0000     0.1158     0.9766     0.9257     0.0509
 69   0     0.8876     1.0000     0.1124     0.9765     0.9274     0.0491
 70   0     0.8952     1.0000     0.1048     0.9763     0.9247     0.0516
 71   0     0.8950     1.0000     0.1050     0.9740     0.9207     0.0533
 72   0     0.8819     1.0000     0.1181     0.9765     0.9279     0.0486
 73   0     0.8872     1.0000     0.1128     0.9720     0.9184     0.0536
 74   0     0.8883     1.0000     0.1117     0.9743     0.9233     0.0510
 75   0     6.2431     6.0000    -0.2431     4.0123     3.6960     0.3163
 76   0     6.2115     6.0000    -0.2115     3.9702     3.6454     0.3248
 77   0     6.2268     6.0000    -0.2268     3.9759     3.6624     0.3135
 78   0     6.2311     6.0000    -0.2311     3.9727     3.6589     0.3138
 79   0     6.1998     6.0000    -0.1998     3.9626     3.6497     0.3129
 80   0     0.8823     1.0000     0.1177     0.9774     0.9280     0.0494
 81   0     0.8796     1.0000     0.1204     0.9799     0.9293     0.0506
 82   0     0.8929     1.0000     0.1071     0.9820     0.9294     0.0526
 83   0     0.8852     1.0000     0.1148     0.9786     0.9267     0.0519
 84   0     0.8833     1.0000     0.1167     0.9790     0.9321     0.0469
 85   0     0.9039     1.0000     0.0961     0.9787     0.9271     0.0516
 86   0     0.8956     1.0000     0.1044     0.9783     0.9264     0.0519
 87   0     0.8733     1.0000     0.1267     0.9733     0.9245     0.0488
 88   0     0.8676     1.0000     0.1324     0.9707     0.9231     0.0476
 89   0     0.9222     1.0000     0.0778     0.9783     0.9227     0.0556
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                0.907462
                0             6               4            6                0.912532
                0             6               5            1                0.948225
                0             6               6            1                0.940644
                1             6               2            6                0.890771
                1             6               7            1                0.937387
                1             6               8            1                0.943301
                2             6               3            6                0.918156
                2             6               9            1                0.949320
                2             6              10            1                0.935501
                3             6               4            6                0.912652
                3             6              11            1                0.935384
                3             6              12            1                0.941581
                4             6              13            1                0.945084
                4             6              14            1                0.941076
               15             6              16            6                0.919449
               15             6              19            6                0.916156
               15             6              20            1                0.931806
               15             6              21            1                0.937022
               16             6              17            6                0.933166
               16             6              22            1                0.935503
               16             6              23            1                0.927979
               17             6              18            6                0.920322
               17             6              24            1                0.936004
               17             6              25            1                0.935898
               18             6              19            6                0.915812
               18             6              26            1                0.938409
               18             6              27            1                0.940834
               19             6              28            1                0.931688
               19             6              29            1                0.936642
               30             6              31            6                0.909477
               30             6              34            6                0.904422
               30             6              35            1                0.936899
               30             6              36            1                0.941195
               31             6              32            6                0.911772
               31             6              37            1                0.938867
               31             6              38            1                0.937940
               32             6              33            6                0.906579
               32             6              39            1                0.943958
               32             6              40            1                0.937529
               33             6              34            6                0.930929
               33             6              41            1                0.935595
               33             6              42            1                0.934382
               34             6              43            1                0.945313
               34             6              44            1                0.940085
               45             6              46            6                0.898540
               45             6              49            6                0.914436
               45             6              50            1                0.946210
               45             6              51            1                0.941847
               46             6              47            6                0.912221
               46             6              52            1                0.936810
               46             6              53            1                0.943259
               47             6              48            6                0.907893
               47             6              54            1                0.927709
               47             6              55            1                0.936267
               48             6              49            6                0.913235
               48             6              56            1                0.941208
               48             6              57            1                0.934715
               49             6              58            1                0.938335
               49             6              59            1                0.938144
               60             6              61            6                0.926498
               60             6              64            6                0.917813
               60             6              65            1                0.933816
               60             6              66            1                0.936260
               61             6              62            6                0.927421
               61             6              67            1                0.933966
               61             6              68            1                0.932106
               62             6              63            6                0.915895
               62             6              69            1                0.938369
               62             6              70            1                0.939166
               63             6              64            6                0.905550
               63             6              71            1                0.934843
               63             6              72            1                0.943989
               64             6              73            1                0.932318
               64             6              74            1                0.943904
               75             6              76            6                0.920394
               75             6              79            6                0.916624
               75             6              80            1                0.950331
               75             6              81            1                0.920413
               76             6              77            6                0.906844
               76             6              82            1                0.927997
               76             6              83            1                0.942221
               77             6              78            6                0.909601
               77             6              84            1                0.943888
               77             6              85            1                0.946426
               78             6              79            6                0.904861
               78             6              86            1                0.931592
               78             6              87            1                0.944471
               79             6              88            1                0.930780
               79             6              89            1                0.943672
# -----------------------------------------------------------
$ MP2_Energies
   description: The MP2 energies
   geom. index: 1
   prop. index: 1
        Reference Energy:      -1171.1989983906
        Correlation Energy:       -5.0702681753
        Total MP2 Energy:      -1176.2692665659
# -----------------------------------------------------------
$ 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) :        0.4218738418
        Electronic Contribution:
                  0    
      0      -0.233048
      1       0.565281
      2       0.193020
        Nuclear Contribution:
                  0    
      0       0.385603
      1      -0.578404
      2      -0.257068
        Total Dipole moment:
                  0    
      0       0.152555
      1      -0.013123
      2      -0.064049
# -----------------------------------------------------------
$ 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) :        0.4213696753
        Electronic Contribution:
                  0    
      0      -0.233254
      1       0.564467
      2       0.193215
        Nuclear Contribution:
                  0    
      0       0.385603
      1      -0.578404
      2      -0.257068
        Total Dipole moment:
                  0    
      0       0.152349
      1      -0.013937
      2      -0.063853
# -----------------------------------------------------------
$ 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) :        0.3780535031
        Electronic Contribution:
                  0    
      0      -0.254001
      1       0.537728
      2       0.200958
        Nuclear Contribution:
                  0    
      0       0.385603
      1      -0.578404
      2      -0.257068
        Total Dipole moment:
                  0    
      0       0.131602
      1      -0.040676
      2      -0.056110
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    90 
    Geometry Index:     1 
    Coordinates:
               0 C     23.560000000000   17.880000000000   16.190000000000
               1 C     22.980000000000   18.650000000000   17.330000000000
               2 C     21.480000000000   18.840000000000   17.090000000000
               3 C     21.130000000000   18.050000000000   15.790000000000
               4 C     22.490000000000   17.550000000000   15.140000000000
               5 H     23.950000000000   16.940000000000   16.580000000000
               6 H     24.480000000000   18.370000000000   15.910000000000
               7 H     23.600000000000   19.500000000000   17.460000000000
               8 H     23.070000000000   18.030000000000   18.220000000000
               9 H     21.290000000000   19.840000000000   17.120000000000
              10 H     20.880000000000   18.360000000000   17.910000000000
              11 H     20.510000000000   18.650000000000   15.100000000000
              12 H     20.570000000000   17.120000000000   15.990000000000
              13 H     22.620000000000   18.050000000000   14.240000000000
              14 H     22.490000000000   16.460000000000   14.950000000000
              15 C     24.680000000000   19.390000000000   20.300000000000
              16 C     23.700000000000   18.620000000000   21.180000000000
              17 C     23.860000000000   19.280000000000   22.560000000000
              18 C     25.190000000000   19.990000000000   22.670000000000
              19 C     25.700000000000   20.130000000000   21.220000000000
              20 H     24.100000000000   20.150000000000   19.710000000000
              21 H     25.200000000000   18.680000000000   19.670000000000
              22 H     23.960000000000   17.550000000000   21.140000000000
              23 H     22.630000000000   18.790000000000   20.810000000000
              24 H     23.830000000000   18.430000000000   23.280000000000
              25 H     23.070000000000   19.970000000000   22.820000000000
              26 H     25.870000000000   19.440000000000   23.310000000000
              27 H     25.180000000000   20.940000000000   23.200000000000
              28 H     26.740000000000   19.770000000000   21.140000000000
              29 H     25.680000000000   21.240000000000   20.990000000000
              30 C     21.750000000000   23.770000000000   16.890000000000
              31 C     21.940000000000   22.700000000000   17.960000000000
              32 C     21.800000000000   23.410000000000   19.280000000000
              33 C     21.280000000000   24.910000000000   19.110000000000
              34 C     21.210000000000   25.090000000000   17.590000000000
              35 H     21.040000000000   23.390000000000   16.100000000000
              36 H     22.590000000000   24.050000000000   16.280000000000
              37 H     22.870000000000   22.230000000000   18.000000000000
              38 H     21.140000000000   21.960000000000   17.800000000000
              39 H     22.730000000000   23.370000000000   19.800000000000
              40 H     21.090000000000   22.850000000000   19.910000000000
              41 H     21.930000000000   25.570000000000   19.640000000000
              42 H     20.200000000000   24.870000000000   19.410000000000
              43 H     21.890000000000   25.860000000000   17.320000000000
              44 H     20.200000000000   25.390000000000   17.400000000000
              45 C     25.410000000000   23.250000000000   15.340000000000
              46 C     25.720000000000   23.660000000000   16.760000000000
              47 C     26.180000000000   22.360000000000   17.530000000000
              48 C     26.110000000000   21.150000000000   16.510000000000
              49 C     25.640000000000   21.710000000000   15.170000000000
              50 H     26.120000000000   23.860000000000   14.840000000000
              51 H     24.460000000000   23.550000000000   14.970000000000
              52 H     24.900000000000   24.170000000000   17.190000000000
              53 H     26.590000000000   24.370000000000   16.790000000000
              54 H     25.490000000000   22.120000000000   18.420000000000
              55 H     27.220000000000   22.560000000000   17.870000000000
              56 H     25.490000000000   20.300000000000   16.890000000000
              57 H     27.050000000000   20.590000000000   16.410000000000
              58 H     24.740000000000   21.160000000000   14.910000000000
              59 H     26.380000000000   21.580000000000   14.390000000000
              60 C     20.040000000000   25.560000000000   13.800000000000
              61 C     19.170000000000   24.310000000000   13.670000000000
              62 C     19.970000000000   23.320000000000   12.870000000000
              63 C     20.990000000000   24.070000000000   12.030000000000
              64 C     21.070000000000   25.500000000000   12.660000000000
              65 H     20.660000000000   25.560000000000   14.750000000000
              66 H     19.450000000000   26.460000000000   13.690000000000
              67 H     18.270000000000   24.550000000000   13.090000000000
              68 H     18.820000000000   23.880000000000   14.630000000000
              69 H     19.350000000000   22.680000000000   12.270000000000
              70 H     20.550000000000   22.640000000000   13.490000000000
              71 H     20.700000000000   24.130000000000   10.950000000000
              72 H     21.940000000000   23.620000000000   11.930000000000
              73 H     20.940000000000   26.280000000000   11.840000000000
              74 H     22.060000000000   25.720000000000   13.050000000000
              75 C     23.360000000000   24.050000000000   22.810000000000
              76 C     23.020000000000   25.530000000000   22.520000000000
              77 C     24.210000000000   26.160000000000   21.710000000000
              78 C     25.240000000000   25.090000000000   21.520000000000
              79 C     24.820000000000   23.950000000000   22.440000000000
              80 H     22.790000000000   23.420000000000   22.150000000000
              81 H     23.110000000000   23.720000000000   23.840000000000
              82 H     23.000000000000   26.210000000000   23.410000000000
              83 H     22.140000000000   25.610000000000   21.850000000000
              84 H     24.490000000000   27.040000000000   22.190000000000
              85 H     23.820000000000   26.440000000000   20.750000000000
              86 H     26.170000000000   25.560000000000   21.840000000000
              87 H     25.470000000000   24.770000000000   20.510000000000
              88 H     25.550000000000   23.600000000000   23.130000000000
              89 H     24.760000000000   23.170000000000   21.710000000000
