-------------------------------------------------------------
----------------------- !PROPERTIES! ------------------------
-------------------------------------------------------------
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 1
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 1
   prop. index: 1
        SCF Energy:    -3801.3440977525
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                181.9998228701 
   Number of Beta  Electrons                181.9998228701 
   Total number of  Electrons               363.9996457403 
   Exchange energy                         -259.6566037607 
   Correlation energy                       -12.7414265829 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3980303437 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.3440977525 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 1
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4383
     Surface Area:        2253.7204956208
     Dielectric Energy:     -0.0314310006
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 1
     Number of atoms                     : 79
     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     6.0353     6.0000    -0.0353     3.8062     3.8062     0.0000
  1   0     6.0478     6.0000    -0.0478     3.8317     3.8317    -0.0000
  2   0     6.0065     6.0000    -0.0065     3.8442     3.8442     0.0000
  3   0     6.1340     6.0000    -0.1340     3.9031     3.9031    -0.0000
  4   0     6.0082     6.0000    -0.0082     3.8443     3.8443    -0.0000
  5   0     6.0469     6.0000    -0.0469     3.8316     3.8316     0.0000
  6   0     5.9737     6.0000     0.0263     3.7429     3.7429    -0.0000
  7   0     5.9127     6.0000     0.0873     3.9664     3.9664     0.0000
  8   0     6.0418     6.0000    -0.0418     3.7810     3.7810    -0.0000
  9   0     6.0418     6.0000    -0.0418     3.7821     3.7821     0.0000
 10   0     5.9086     6.0000     0.0914     3.9617     3.9617     0.0000
 11   0     5.9764     6.0000     0.0236     3.7455     3.7455     0.0000
 12   0     5.9078     6.0000     0.0922     3.9670     3.9670     0.0000
 13   0     7.3524     7.0000    -0.3524     3.1676     3.1676    -0.0000
 14   0     5.9090     6.0000     0.0910     3.9644     3.9644    -0.0000
 15   0     5.9769     6.0000     0.0231     3.7445     3.7445    -0.0000
 16   0     5.9070     6.0000     0.0930     3.9607     3.9607    -0.0000
 17   0     6.0422     6.0000    -0.0422     3.7823     3.7823    -0.0000
 18   0     6.0427     6.0000    -0.0427     3.7822     3.7822    -0.0000
 19   0     5.9083     6.0000     0.0917     3.9652     3.9652     0.0000
 20   0     7.3580     7.0000    -0.3580     3.1592     3.1592     0.0000
 21   0     5.9771     6.0000     0.0229     3.7448     3.7448     0.0000
 22   0     5.9097     6.0000     0.0903     3.9676     3.9676    -0.0000
 23   0     6.0424     6.0000    -0.0424     3.7825     3.7825    -0.0000
 24   0     6.0416     6.0000    -0.0416     3.7808     3.7808     0.0000
 25   0     5.9108     6.0000     0.0892     3.9695     3.9695    -0.0000
 26   0     7.3485     7.0000    -0.3485     3.1644     3.1644     0.0000
 27   0     6.1360     6.0000    -0.1360     3.9040     3.9040    -0.0000
 28   0     6.0063     6.0000    -0.0063     3.8438     3.8438     0.0000
 29   0     6.0474     6.0000    -0.0474     3.8316     3.8316     0.0000
 30   0     6.0354     6.0000    -0.0354     3.8062     3.8062     0.0000
 31   0     6.0468     6.0000    -0.0468     3.8311     3.8311     0.0000
 32   0     6.0067     6.0000    -0.0067     3.8439     3.8439    -0.0000
 33   0     6.1339     6.0000    -0.1339     3.9036     3.9036     0.0000
 34   0     6.0068     6.0000    -0.0068     3.8436     3.8436     0.0000
 35   0     6.0476     6.0000    -0.0476     3.8316     3.8316     0.0000
 36   0     6.0348     6.0000    -0.0348     3.8059     3.8059    -0.0000
 37   0     6.0473     6.0000    -0.0473     3.8315     3.8315    -0.0000
 38   0     6.0083     6.0000    -0.0083     3.8443     3.8443     0.0000
 39   0     6.0425     6.0000    -0.0425     3.7817     3.7817    -0.0000
 40   0     6.0426     6.0000    -0.0426     3.7822     3.7822    -0.0000
 41   0     6.1358     6.0000    -0.1358     3.9047     3.9047     0.0000
 42   0     6.0071     6.0000    -0.0071     3.8439     3.8439     0.0000
 43   0     6.0475     6.0000    -0.0475     3.8319     3.8319    -0.0000
 44   0     6.0349     6.0000    -0.0349     3.8062     3.8062    -0.0000
 45   0     6.0472     6.0000    -0.0472     3.8312     3.8312     0.0000
 46   0     6.0062     6.0000    -0.0062     3.8428     3.8428     0.0000
 47   0     7.3521     7.0000    -0.3521     3.1573     3.1573    -0.0000
 48   0     0.9496     1.0000     0.0504     0.9803     0.9803     0.0000
 49   0     0.9507     1.0000     0.0493     0.9802     0.9802    -0.0000
 50   0     0.9597     1.0000     0.0403     0.9913     0.9913     0.0000
 51   0     0.9600     1.0000     0.0400     0.9916     0.9916    -0.0000
 52   0     0.9507     1.0000     0.0493     0.9802     0.9802    -0.0000
 53   0     0.9513     1.0000     0.0487     0.9972     0.9972    -0.0000
 54   0     0.9514     1.0000     0.0486     0.9974     0.9974    -0.0000
 55   0     0.9516     1.0000     0.0484     0.9975     0.9975    -0.0000
 56   0    29.4004    30.0000     0.5996     2.3539     2.3539     0.0000
 57   0     0.9515     1.0000     0.0485     0.9972     0.9972    -0.0000
 58   0     0.9511     1.0000     0.0489     0.9969     0.9969     0.0000
 59   0     0.9600     1.0000     0.0400     0.9913     0.9913     0.0000
 60   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 61   0     0.9497     1.0000     0.0503     0.9803     0.9803    -0.0000
 62   0     0.9507     1.0000     0.0493     0.9802     0.9802    -0.0000
 63   0     0.9600     1.0000     0.0400     0.9914     0.9914     0.0000
 64   0     0.9599     1.0000     0.0401     0.9914     0.9914     0.0000
 65   0     0.9507     1.0000     0.0493     0.9802     0.9802     0.0000
 66   0     0.9497     1.0000     0.0503     0.9803     0.9803    -0.0000
 67   0     0.9505     1.0000     0.0495     0.9802     0.9802    -0.0000
 68   0     0.9595     1.0000     0.0405     0.9913     0.9913     0.0000
 69   0     0.9514     1.0000     0.0486     0.9973     0.9973    -0.0000
 70   0     0.9515     1.0000     0.0485     0.9973     0.9973     0.0000
 71   0     0.9597     1.0000     0.0403     0.9913     0.9913     0.0000
 72   0     0.9505     1.0000     0.0495     0.9802     0.9802    -0.0000
 73   0     0.9496     1.0000     0.0504     0.9802     0.9802    -0.0000
 74   0     0.9507     1.0000     0.0493     0.9802     0.9802    -0.0000
 75   0     0.9600     1.0000     0.0400     0.9915     0.9915    -0.0000
 76   0     0.9512     1.0000     0.0488     0.9976     0.9976    -0.0000
 77   0     5.8649     6.0000     0.1351     2.9124     2.9124    -0.0000
 78   0     7.9999     8.0000     0.0001     2.5929     2.5929    -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                1.376598
                0             6               5            6                1.376678
                0             6              48            1                0.991138
                1             6               2            6                1.377405
                1             6              49            1                0.988558
                2             6               3            6                1.374143
                2             6              50            1                0.992584
                3             6               4            6                1.374025
                3             6               6            6                0.984614
                4             6               5            6                1.377811
                4             6              51            1                0.992277
                5             6              52            1                0.988288
                6             6               7            6                1.314525
                6             6              25            6                1.312807
                7             6               8            6                1.156104
                7             6              47            7                1.276523
                8             6               9            6                1.540281
                8             6              76            1                0.986928
                9             6              10            6                1.156126
                9             6              53            1                0.987183
               10             6              11            6                1.313973
               10             6              47            7                1.275562
               11             6              12            6                1.314117
               11             6              41            6                0.984785
               12             6              13            7                1.279871
               12             6              40            6                1.155287
               13             7              14            6                1.281371
               13             7              56           30                0.473058
               14             6              15            6                1.312299
               14             6              39            6                1.154845
               15             6              16            6                1.314240
               15             6              33            6                0.985121
               16             6              17            6                1.155526
               16             6              20            7                1.275000
               17             6              18            6                1.541701
               17             6              54            1                0.987252
               18             6              19            6                1.155864
               18             6              55            1                0.987086
               19             6              20            7                1.276826
               19             6              21            6                1.315351
               20             7              56           30                0.476588
               21             6              22            6                1.313808
               21             6              27            6                0.984473
               22             6              23            6                1.155405
               22             6              26            7                1.282445
               23             6              24            6                1.542518
               23             6              57            1                0.987162
               24             6              25            6                1.155100
               24             6              58            1                0.986787
               25             6              26            7                1.281803
               26             7              56           30                0.459345
               27             6              28            6                1.374505
               27             6              32            6                1.374640
               28             6              29            6                1.377177
               28             6              59            1                0.992882
               29             6              30            6                1.377021
               29             6              60            1                0.988380
               30             6              31            6                1.376468
               30             6              61            1                0.991220
               31             6              32            6                1.377751
               31             6              62            1                0.988348
               32             6              63            1                0.992361
               33             6              34            6                1.374417
               33             6              38            6                1.374082
               34             6              35            6                1.377642
               34             6              64            1                0.992390
               35             6              36            6                1.376753
               35             6              65            1                0.988452
               36             6              37            6                1.376427
               36             6              66            1                0.991210
               37             6              38            6                1.377605
               37             6              67            1                0.988390
               38             6              68            1                0.992632
               39             6              40            6                1.542960
               39             6              69            1                0.987320
               40             6              70            1                0.987073
               41             6              42            6                1.374464
               41             6              46            6                1.374226
               42             6              43            6                1.377668
               42             6              71            1                0.992591
               43             6              44            6                1.376703
               43             6              72            1                0.988521
               44             6              45            6                1.376785
               44             6              73            1                0.991043
               45             6              46            6                1.377166
               45             6              74            1                0.988443
               46             6              75            1                0.992341
               47             7              56           30                0.464302
               56            30              77            6                0.288833
               77             6              78            8                2.566888
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.1243491290
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 1
   prop. index: 1
       Filename                          : /scratch/jalbertsma/ZnTPP-CO-NUMFREQ/ZnTPP-CO-NUMFREQ.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) :        1.9607584914
        Electronic Contribution:
                  0    
      0      -0.127546
      1       0.150986
      2       4.486922
        Nuclear Contribution:
                  0    
      0       0.117039
      1      -0.142188
      2      -3.715637
        Total Dipole moment:
                  0    
      0      -0.010507
      1       0.008798
      2       0.771284
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 2
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 2
   prop. index: 1
        SCF Energy:    -3801.3440977544
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 2
   prop. index: 1
   Number of Alpha Electrons                181.9998228701 
   Number of Beta  Electrons                181.9998228701 
   Total number of  Electrons               363.9996457403 
   Exchange energy                         -259.6566037605 
   Correlation energy                       -12.7414265828 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -272.3980303433 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3801.3440977544 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 2
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4383
     Surface Area:        2253.7204956208
     Dielectric Energy:     -0.0314310007
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 2
   prop. index: 1
        Van der Waals Correction:       -0.1243491290
# -----------------------------------------------------------
$ THERMOCHEMISTRY_Energies
   description: The Thermochemistry energies
   geom. index: 2
   prop. index: 1
        Temperature (Kelvin)           :        298.1500000000
        Pressure (atm)                 :          1.0000000000
        Total Mass (AMU)               :        706.1260000000
        Spin Degeneracy                :          1.0000000000
        Electronic Energy (Hartree)    :      -3801.4684468834
        Translational Energy (Hartree) :          0.0014162714
        Rotational Energy (Hartree)    :          0.0014162714
        Vibrational Energy (Hartree)   :          0.0376743412
        Number of frequencies          :     237      
        Scaling Factor for frequencies :          1.0000000000
        Vibrational frequencies        :     
                  0    
      0       0.000000
      1       0.000000
      2       0.000000
      3       0.000000
      4       0.000000
      5       0.000000
      6      15.150534
      7      25.173819
      8      29.635028
      9      31.868267
     10      34.008400
     11      40.210600
     12      43.232828
     13      47.604457
     14      52.539247
     15      55.034996
     16      56.270682
     17      60.750332
     18      61.701028
     19      82.784126
     20      83.582818
     21      85.618246
     22     103.647745
     23     104.570721
     24     121.982434
     25     137.243171
     26     138.240499
     27     165.290292
     28     171.132353
     29     186.331131
     30     192.360455
     31     203.062221
     32     203.455528
     33     204.943730
     34     216.426627
     35     222.985956
     36     225.192643
     37     226.834600
     38     231.928162
     39     237.123001
     40     256.755555
     41     283.437190
     42     286.725872
     43     293.446440
     44     297.720949
     45     327.594713
     46     328.305322
     47     342.744349
     48     393.376561
     49     409.500442
     50     411.285530
     51     416.406848
     52     420.735974
     53     421.856006
     54     422.643118
     55     423.281863
     56     445.875479
     57     446.267087
     58     454.831804
     59     460.231829
     60     509.117607
     61     534.556287
     62     534.907062
     63     556.271334
     64     579.491949
     65     580.443574
     66     580.677538
     67     586.920930
     68     630.135162
     69     631.112602
     70     631.484840
     71     632.561633
     72     650.086488
     73     675.067297
     74     675.337280
     75     689.303191
     76     693.831369
     77     695.436062
     78     696.146257
     79     703.829092
     80     727.371565
     81     727.849760
     82     731.419454
     83     733.157267
     84     745.192321
     85     756.435891
     86     756.924550
     87     770.992402
     88     773.483895
     89     784.200433
     90     784.665998
     91     800.692710
     92     818.340748
     93     829.217972
     94     829.714620
     95     835.771612
     96     847.753393
     97     854.050496
     98     854.970697
     99     872.082437
    100     872.858876
    101     874.127599
    102     874.231263
    103     874.753547
    104     893.301209
    105     906.268587
    106     906.604562
    107     914.821171
    108     952.538040
    109     953.295292
    110     953.987897
    111     955.537996
    112     958.181697
    113     959.584049
    114     960.048750
    115     961.979002
    116     1012.927439
    117     1013.933468
    118     1014.011639
    119     1014.354357
    120     1014.464750
    121     1014.518346
    122     1014.614173
    123     1015.827903
    124     1034.617042
    125     1035.666168
    126     1036.491235
    127     1037.004443
    128     1037.665419
    129     1039.210461
    130     1039.959145
    131     1040.782723
    132     1049.128266
    133     1049.556306
    134     1052.271055
    135     1055.012193
    136     1061.444432
    137     1064.444109
    138     1064.778425
    139     1072.460633
    140     1072.606007
    141     1076.667849
    142     1079.921173
    143     1085.699818
    144     1099.112768
    145     1099.529622
    146     1100.272476
    147     1103.922482
    148     1154.450101
    149     1154.848284
    150     1160.200726
    151     1168.043031
    152     1175.923058
    153     1177.543606
    154     1177.874648
    155     1178.573231
    156     1198.099753
    157     1246.655292
    158     1247.156477
    159     1291.882761
    160     1300.903735
    161     1301.130340
    162     1305.893010
    163     1317.320935
    164     1318.327719
    165     1319.731598
    166     1326.464300
    167     1338.197950
    168     1360.184542
    169     1361.053846
    170     1363.892928
    171     1382.590110
    172     1384.973797
    173     1385.229353
    174     1388.216075
    175     1389.025794
    176     1405.501263
    177     1405.739835
    178     1415.413028
    179     1426.681488
    180     1475.524438
    181     1475.818015
    182     1477.623401
    183     1480.420574
    184     1495.772299
    185     1496.021139
    186     1516.396060
    187     1523.868201
    188     1531.841285
    189     1532.065650
    190     1544.503380
    191     1547.024798
    192     1568.390171
    193     1575.643596
    194     1577.046596
    195     1585.100431
    196     1600.648672
    197     1600.945268
    198     1626.541815
    199     1638.425612
    200     1655.882001
    201     1655.994576
    202     1656.551132
    203     1658.254355
    204     1682.822892
    205     1683.019395
    206     1683.108744
    207     1683.458727
    208     2287.175516
    209     3207.463409
    210     3207.528509
    211     3207.542577
    212     3207.707492
    213     3212.539821
    214     3212.580196
    215     3212.597931
    216     3212.777741
    217     3219.231750
    218     3219.335853
    219     3219.385106
    220     3219.565092
    221     3224.745136
    222     3224.870967
    223     3224.895315
    224     3225.040153
    225     3232.779346
    226     3232.869004
    227     3232.872100
    228     3233.081814
    229     3272.883937
    230     3273.022034
    231     3273.227404
    232     3274.067197
    233     3289.102822
    234     3289.216316
    235     3289.466103
    236     3290.356351
        Zero Point Energy (Hartree)    :          0.6082737280
        Inner Energy (Hartree)         :      -3800.8196662713
        Enthalpy (Hartree)             :      -3800.8187220623
        Electronic entropy             :          0.0000000000
        Rotational entropy             :          0.0186862317
        Vibrational entropy            :          0.0673837147
        Translational entropy          :          0.0186862317
        Entropy                        :          0.1077094659
        Gibbs Energy (Hartree)         :      -3800.9264315282
        Is Linear                      :                 false
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     1 
    Coordinates:
               0 C     -1.335150709848   -0.135734153999    0.261266133228
               1 C     -0.819883527116    0.486961200347   -0.875826733232
               2 C      0.558413299665    0.592979511252   -1.053010287593
               3 C      1.443549912333    0.074517950513   -0.097088324045
               4 C      0.914981312795   -0.550015634953    1.041698938467
               5 C     -0.463334569052   -0.652188713790    1.220259465545
               6 C      2.915626362160    0.176655342785   -0.288758964198
               7 C      3.483392288888    1.464449110703   -0.327174180505
               8 C      2.744633188746    2.686743130720   -0.115136330979
               9 C      3.637017098645    3.711382006259   -0.225604311091
              10 C      4.923828780667    3.117209072422   -0.501935445010
              11 C      6.115600027909    3.847975248811   -0.668953970801
              12 C      7.392604874060    3.280752799185   -0.839456050830
              13 N      7.691630201667    1.948591741683   -0.801721441574
              14 C      9.036589338890    1.829928615078   -1.007739467232
              15 C      9.765832148568    0.626344520333   -1.048310510264
              16 C      9.203739429276   -0.661438113244   -0.958627736089
              17 C      9.969956620832   -1.885606792759   -0.935577950191
              18 C      9.075086206306   -2.909735418547   -0.845841179753
              19 C      7.759930643449   -2.314146835111   -0.813108186285
              20 N      7.871752339850   -0.953366926216   -0.871968109488
              21 C      6.559911616186   -3.044271284691   -0.721319278792
              22 C      5.276109924216   -2.476279617860   -0.618659010909
              23 C      4.046864025374   -3.234565823175   -0.612392443780
              24 C      3.029602610372   -2.335620285157   -0.489006817511
              25 C      3.635037469246   -1.025929850667   -0.421317092266
              26 N      4.991958522915   -1.143440507028   -0.523701213431
              27 C      6.653730064810   -4.529865011006   -0.732045628490
              28 C      7.134674688666   -5.208697477007   -1.860613648727
              29 C      7.219951979463   -6.599839162216   -1.869177768186
              30 C      6.829762659741   -7.333557591114   -0.748561337931
              31 C      6.351176738118   -6.667932209707    0.380229377014
              32 C      6.261587435059   -5.277120269278    0.387759872187
              33 C     11.242512484144    0.723026915659   -1.207401609034
              34 C     12.028587845559    1.332685849248   -0.219376670526
              35 C     13.411816825337    1.419824705477   -0.366179345795
              36 C     14.030174758719    0.902662751870   -1.504666546028
              37 C     13.257133090019    0.296759105357   -2.495360731574
              38 C     11.874289555310    0.205953916007   -2.347405316468
              39 C      9.612341812773    3.139313310700   -1.209130911379
              40 C      8.593204754436    4.038555830263   -1.105185417125
              41 C      6.016793021902    5.332976339711   -0.668143963054
              42 C      5.294759221135    5.999360923847   -1.668641264205
              43 C      5.203292288185    7.390001474632   -1.671219251642
              44 C      5.828580114738    8.135107655082   -0.671134515502
              45 C      6.547709090841    7.482015918905    0.330207889029
              46 C      6.643818151875    6.091535316072    0.330506485517
              47 N      4.799425477486    1.757359845561   -0.553770395038
              48 H     -2.415871566698   -0.218548361840    0.400102477891
              49 H     -1.495626217963    0.889853965474   -1.634280719026
              50 H      0.959158418529    1.073918489483   -1.948612210719
              51 H      1.595330110665   -0.951623284515    1.796755467339
              52 H     -0.858210309105   -1.137140158991    2.116424397828
              53 H      3.440808770747    4.775001075028   -0.110257590136
              54 H     11.054731426175   -1.956495830385   -0.967924064923
              55 H      9.291529160981   -3.974284617286   -0.791922518248
              56 Zn     6.364925498560    0.403055698945   -0.513695234779
              57 H      3.967570938818   -4.315200319794   -0.708049930897
              58 H      1.962157234934   -2.543135656689   -0.466334554509
              59 H      7.435502820191   -4.637057632822   -2.741969746748
              60 H      7.590760187180   -7.113882050066   -2.759356476832
              61 H      6.898229471597   -8.424101372117   -0.755052222464
              62 H      6.047506591616   -7.234679399127    1.263872800396
              63 H      5.891836998643   -4.757927731539    1.275389636796
              64 H     11.547844169745    1.732278065946    0.676905954298
              65 H     14.010537685780    1.891579510115    0.416877972568
              66 H     15.114593543392    0.971666897975   -1.619975476193
              67 H     13.732913743540   -0.106187617207   -3.392834513664
              68 H     11.270556249124   -0.263691517660   -3.127830215654
              69 H     10.658484833495    3.346338575109   -1.423462766225
              70 H      8.649473497450    5.118841661522   -1.218494194780
              71 H      4.809130881349    5.417300369574   -2.455754943511
              72 H      4.642290633048    7.894355047275   -2.461848315570
              73 H      5.755110272462    9.225366034384   -0.672035154000
              74 H      7.036012674865    8.058656540279    1.119665173270
              75 H      7.203123434472    5.581949591412    1.118899959412
              76 H      1.682037113064    2.755555899192    0.106663679853
              77 C      6.200542560686    0.442755822148    1.878548156545
              78 O      5.788488677347    0.464515875218    2.925040368248
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     2 
    Coordinates:
               0 C     -1.335150709848   -0.135734153999    0.261266133228
               1 C     -0.819883527116    0.486961200347   -0.875826733232
               2 C      0.558413299665    0.592979511252   -1.053010287593
               3 C      1.443549912333    0.074517950513   -0.097088324045
               4 C      0.914981312795   -0.550015634953    1.041698938467
               5 C     -0.463334569052   -0.652188713790    1.220259465545
               6 C      2.915626362160    0.176655342785   -0.288758964198
               7 C      3.483392288888    1.464449110703   -0.327174180505
               8 C      2.744633188746    2.686743130720   -0.115136330979
               9 C      3.637017098645    3.711382006259   -0.225604311091
              10 C      4.923828780667    3.117209072422   -0.501935445010
              11 C      6.115600027909    3.847975248811   -0.668953970801
              12 C      7.392604874060    3.280752799185   -0.839456050830
              13 N      7.691630201667    1.948591741683   -0.801721441574
              14 C      9.036589338890    1.829928615078   -1.007739467232
              15 C      9.765832148568    0.626344520333   -1.048310510264
              16 C      9.203739429276   -0.661438113244   -0.958627736089
              17 C      9.969956620832   -1.885606792759   -0.935577950191
              18 C      9.075086206306   -2.909735418547   -0.845841179753
              19 C      7.759930643449   -2.314146835111   -0.813108186285
              20 N      7.871752339850   -0.953366926216   -0.871968109488
              21 C      6.559911616186   -3.044271284691   -0.721319278792
              22 C      5.276109924216   -2.476279617860   -0.618659010909
              23 C      4.046864025374   -3.234565823175   -0.612392443780
              24 C      3.029602610372   -2.335620285157   -0.489006817511
              25 C      3.635037469246   -1.025929850667   -0.421317092266
              26 N      4.991958522915   -1.143440507028   -0.523701213431
              27 C      6.653730064810   -4.529865011006   -0.732045628490
              28 C      7.134674688666   -5.208697477007   -1.860613648727
              29 C      7.219951979463   -6.599839162216   -1.869177768186
              30 C      6.829762659741   -7.333557591114   -0.748561337931
              31 C      6.351176738118   -6.667932209707    0.380229377014
              32 C      6.261587435059   -5.277120269278    0.387759872187
              33 C     11.242512484144    0.723026915659   -1.207401609034
              34 C     12.028587845559    1.332685849248   -0.219376670526
              35 C     13.411816825337    1.419824705477   -0.366179345795
              36 C     14.030174758719    0.902662751870   -1.504666546028
              37 C     13.257133090019    0.296759105357   -2.495360731574
              38 C     11.874289555310    0.205953916007   -2.347405316468
              39 C      9.612341812773    3.139313310700   -1.209130911379
              40 C      8.593204754436    4.038555830263   -1.105185417125
              41 C      6.016793021902    5.332976339711   -0.668143963054
              42 C      5.294759221135    5.999360923847   -1.668641264205
              43 C      5.203292288185    7.390001474632   -1.671219251642
              44 C      5.828580114738    8.135107655082   -0.671134515502
              45 C      6.547709090841    7.482015918905    0.330207889029
              46 C      6.643818151875    6.091535316072    0.330506485517
              47 N      4.799425477486    1.757359845561   -0.553770395038
              48 H     -2.415871566698   -0.218548361840    0.400102477891
              49 H     -1.495626217963    0.889853965474   -1.634280719026
              50 H      0.959158418529    1.073918489483   -1.948612210719
              51 H      1.595330110665   -0.951623284515    1.796755467339
              52 H     -0.858210309105   -1.137140158991    2.116424397828
              53 H      3.440808770747    4.775001075028   -0.110257590136
              54 H     11.054731426175   -1.956495830385   -0.967924064923
              55 H      9.291529160981   -3.974284617286   -0.791922518248
              56 Zn     6.364925498560    0.403055698945   -0.513695234779
              57 H      3.967570938818   -4.315200319794   -0.708049930897
              58 H      1.962157234934   -2.543135656689   -0.466334554509
              59 H      7.435502820191   -4.637057632822   -2.741969746748
              60 H      7.590760187180   -7.113882050066   -2.759356476832
              61 H      6.898229471597   -8.424101372117   -0.755052222464
              62 H      6.047506591616   -7.234679399127    1.263872800396
              63 H      5.891836998643   -4.757927731539    1.275389636796
              64 H     11.547844169745    1.732278065946    0.676905954298
              65 H     14.010537685780    1.891579510115    0.416877972568
              66 H     15.114593543392    0.971666897975   -1.619975476193
              67 H     13.732913743540   -0.106187617207   -3.392834513664
              68 H     11.270556249124   -0.263691517660   -3.127830215654
              69 H     10.658484833495    3.346338575109   -1.423462766225
              70 H      8.649473497450    5.118841661522   -1.218494194780
              71 H      4.809130881349    5.417300369574   -2.455754943511
              72 H      4.642290633048    7.894355047275   -2.461848315570
              73 H      5.755110272462    9.225366034384   -0.672035154000
              74 H      7.036012674865    8.058656540279    1.119665173270
              75 H      7.203123434472    5.581949591412    1.118899959412
              76 H      1.682037113064    2.755555899192    0.106663679853
              77 C      6.200542560686    0.442755822148    1.878548156545
              78 O      5.788488677347    0.464515875218    2.925040368248
