-------------------------------------------------------------
----------------------- !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:    -3530.3139432722
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                181.0000258638 
   Number of Beta  Electrons                181.0000258638 
   Total number of  Electrons               362.0000517275 
   Exchange energy                         -253.7586956490 
   Correlation energy                       -12.6178167682 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3765124172 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.3139432722 
# -----------------------------------------------------------
$ 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:               4414
     Surface Area:        2263.0406329269
     Dielectric Energy:     -0.0332997967
# -----------------------------------------------------------
$ 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       : 89
  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     6.0331     6.0000    -0.0331     3.8068     3.8068    -0.0000
  1   0     6.0463     6.0000    -0.0463     3.8337     3.8337    -0.0000
  2   0     6.0074     6.0000    -0.0074     3.8415     3.8415     0.0000
  3   0     6.1265     6.0000    -0.1265     3.8959     3.8959     0.0000
  4   0     6.0044     6.0000    -0.0044     3.8453     3.8453    -0.0000
  5   0     6.0465     6.0000    -0.0465     3.8320     3.8320     0.0000
  6   0     5.9713     6.0000     0.0287     3.7526     3.7526    -0.0000
  7   0     5.9058     6.0000     0.0942     3.9776     3.9776    -0.0000
  8   0     6.0443     6.0000    -0.0443     3.7870     3.7870    -0.0000
  9   0     6.0369     6.0000    -0.0369     3.7880     3.7880     0.0000
 10   0     5.9065     6.0000     0.0935     3.9766     3.9766    -0.0000
 11   0     5.9748     6.0000     0.0252     3.7582     3.7582    -0.0000
 12   0     5.8999     6.0000     0.1001     3.9751     3.9751    -0.0000
 13   0     7.3278     7.0000    -0.3278     3.2600     3.2600     0.0000
 14   0     5.9029     6.0000     0.0971     3.9798     3.9798    -0.0000
 15   0     5.9788     6.0000     0.0212     3.7560     3.7560    -0.0000
 16   0     5.8983     6.0000     0.1017     3.9719     3.9719     0.0000
 17   0     6.0474     6.0000    -0.0474     3.7906     3.7906     0.0000
 18   0     6.0381     6.0000    -0.0381     3.7879     3.7879     0.0000
 19   0     5.9028     6.0000     0.0972     3.9769     3.9769    -0.0000
 20   0     7.3184     7.0000    -0.3184     3.2699     3.2699     0.0000
 21   0     5.9794     6.0000     0.0206     3.7552     3.7552    -0.0000
 22   0     5.8963     6.0000     0.1037     3.9722     3.9722    -0.0000
 23   0     6.0482     6.0000    -0.0482     3.7912     3.7912     0.0000
 24   0     6.0385     6.0000    -0.0385     3.7880     3.7880    -0.0000
 25   0     5.9075     6.0000     0.0925     3.9769     3.9769    -0.0000
 26   0     7.3194     7.0000    -0.3194     3.2698     3.2698    -0.0000
 27   0     6.1303     6.0000    -0.1303     3.9002     3.9002    -0.0000
 28   0     6.0022     6.0000    -0.0022     3.8438     3.8438     0.0000
 29   0     6.0469     6.0000    -0.0469     3.8319     3.8319     0.0000
 30   0     6.0340     6.0000    -0.0340     3.8071     3.8071    -0.0000
 31   0     6.0455     6.0000    -0.0455     3.8323     3.8323     0.0000
 32   0     6.0067     6.0000    -0.0067     3.8409     3.8409     0.0000
 33   0     6.1292     6.0000    -0.1292     3.8991     3.8991    -0.0000
 34   0     6.0038     6.0000    -0.0038     3.8451     3.8451     0.0000
 35   0     6.0466     6.0000    -0.0466     3.8322     3.8322    -0.0000
 36   0     6.0331     6.0000    -0.0331     3.8065     3.8065    -0.0000
 37   0     6.0468     6.0000    -0.0468     3.8329     3.8329    -0.0000
 38   0     6.0054     6.0000    -0.0054     3.8412     3.8412     0.0000
 39   0     6.0377     6.0000    -0.0377     3.7863     3.7863    -0.0000
 40   0     6.0460     6.0000    -0.0460     3.7883     3.7883    -0.0000
 41   0     6.1333     6.0000    -0.1333     3.9022     3.9022    -0.0000
 42   0     6.0028     6.0000    -0.0028     3.8433     3.8433    -0.0000
 43   0     6.0470     6.0000    -0.0470     3.8315     3.8315     0.0000
 44   0     6.0330     6.0000    -0.0330     3.8066     3.8066     0.0000
 45   0     6.0463     6.0000    -0.0463     3.8325     3.8325     0.0000
 46   0     6.0034     6.0000    -0.0034     3.8396     3.8396    -0.0000
 47   0     7.3243     7.0000    -0.3243     3.2501     3.2501     0.0000
 48   0     0.9486     1.0000     0.0514     0.9802     0.9802    -0.0000
 49   0     0.9498     1.0000     0.0502     0.9803     0.9803    -0.0000
 50   0     0.9559     1.0000     0.0441     0.9905     0.9905    -0.0000
 51   0     0.9595     1.0000     0.0405     0.9912     0.9912    -0.0000
 52   0     0.9496     1.0000     0.0504     0.9802     0.9802    -0.0000
 53   0     0.9466     1.0000     0.0534     0.9956     0.9956    -0.0000
 54   0     0.9459     1.0000     0.0541     0.9990     0.9990    -0.0000
 55   0     0.9465     1.0000     0.0535     0.9959     0.9959    -0.0000
 56   0    27.5705    28.0000     0.4295     2.6979     2.6979     0.0000
 57   0     0.9457     1.0000     0.0543     0.9987     0.9987    -0.0000
 58   0     0.9463     1.0000     0.0537     0.9958     0.9958    -0.0000
 59   0     0.9598     1.0000     0.0402     0.9909     0.9909    -0.0000
 60   0     0.9494     1.0000     0.0506     0.9802     0.9802    -0.0000
 61   0     0.9485     1.0000     0.0515     0.9802     0.9802    -0.0000
 62   0     0.9497     1.0000     0.0503     0.9803     0.9803     0.0000
 63   0     0.9554     1.0000     0.0446     0.9903     0.9903    -0.0000
 64   0     0.9598     1.0000     0.0402     0.9909     0.9909    -0.0000
 65   0     0.9495     1.0000     0.0505     0.9802     0.9802    -0.0000
 66   0     0.9487     1.0000     0.0513     0.9802     0.9802    -0.0000
 67   0     0.9498     1.0000     0.0502     0.9803     0.9803    -0.0000
 68   0     0.9558     1.0000     0.0442     0.9904     0.9904    -0.0000
 69   0     0.9463     1.0000     0.0537     0.9957     0.9957     0.0000
 70   0     0.9455     1.0000     0.0545     0.9985     0.9985    -0.0000
 71   0     0.9602     1.0000     0.0398     0.9911     0.9911    -0.0000
 72   0     0.9496     1.0000     0.0504     0.9802     0.9802    -0.0000
 73   0     0.9487     1.0000     0.0513     0.9802     0.9802    -0.0000
 74   0     0.9497     1.0000     0.0503     0.9803     0.9803     0.0000
 75   0     0.9566     1.0000     0.0434     0.9915     0.9915    -0.0000
 76   0     0.9463     1.0000     0.0537     0.9990     0.9990    -0.0000
 77   0     5.9409     6.0000     0.0591     2.6459     2.6459     0.0000
 78   0     8.0530     8.0000    -0.0530     2.5319     2.5319    -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                1.376523
                0             6               5            6                1.377244
                0             6              48            1                0.990956
                1             6               2            6                1.377490
                1             6              49            1                0.988577
                2             6               3            6                1.369233
                2             6              50            1                0.992046
                3             6               4            6                1.378080
                3             6               6            6                0.988105
                4             6               5            6                1.377160
                4             6              51            1                0.993151
                5             6              52            1                0.988401
                6             6               7            6                1.337620
                6             6              25            6                1.309628
                7             6               8            6                1.163261
                7             6              47            7                1.247689
                8             6               9            6                1.527087
                8             6              76            1                0.989512
                9             6              10            6                1.163869
                9             6              53            1                0.989763
               10             6              11            6                1.312841
               10             6              47            7                1.261274
               11             6              12            6                1.336233
               11             6              41            6                0.988515
               12             6              13            7                1.255258
               12             6              40            6                1.161294
               13             7              14            6                1.269676
               13             7              56           28                0.563723
               14             6              15            6                1.316651
               14             6              39            6                1.163066
               15             6              16            6                1.332901
               15             6              33            6                0.988251
               16             6              17            6                1.162590
               16             6              20            7                1.258420
               17             6              18            6                1.529895
               17             6              54            1                0.989260
               18             6              19            6                1.164325
               18             6              55            1                0.989500
               19             6              20            7                1.266730
               19             6              21            6                1.314018
               20             7              56           28                0.585959
               21             6              22            6                1.334476
               21             6              27            6                0.989005
               22             6              23            6                1.161946
               22             6              26            7                1.257201
               23             6              24            6                1.530885
               23             6              57            1                0.988994
               24             6              25            6                1.163615
               24             6              58            1                0.989952
               25             6              26            7                1.271130
               26             7              56           28                0.582870
               27             6              28            6                1.379520
               27             6              32            6                1.370316
               28             6              29            6                1.376407
               28             6              59            1                0.993266
               29             6              30            6                1.378069
               29             6              60            1                0.988389
               30             6              31            6                1.376429
               30             6              61            1                0.990940
               31             6              32            6                1.376835
               31             6              62            1                0.988529
               32             6              63            1                0.991944
               33             6              34            6                1.378878
               33             6              38            6                1.370760
               34             6              35            6                1.377358
               34             6              64            1                0.993216
               35             6              36            6                1.377400
               35             6              65            1                0.988286
               36             6              37            6                1.376555
               36             6              66            1                0.991073
               37             6              38            6                1.376954
               37             6              67            1                0.988524
               38             6              68            1                0.991875
               39             6              40            6                1.530716
               39             6              69            1                0.989722
               40             6              70            1                0.988955
               41             6              42            6                1.379765
               41             6              46            6                1.370391
               42             6              43            6                1.375935
               42             6              71            1                0.993832
               43             6              44            6                1.378003
               43             6              72            1                0.988367
               44             6              45            6                1.376186
               44             6              73            1                0.990984
               45             6              46            6                1.377480
               45             6              74            1                0.988579
               46             6              75            1                0.991423
               47             7              56           28                0.565280
               77             6              78            8                2.501663
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.1266600507
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 1
   prop. index: 1
       Filename                          : /scratch/jalbertsma/NiTPP-LS-CO-NUMFREQ/NiTPP-LS-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) :        0.1272310177
        Electronic Contribution:
                  0    
      0      -0.242114
      1       1.540279
      2       1.797618
        Nuclear Contribution:
                  0    
      0       0.258269
      1      -1.502454
      2      -1.769090
        Total Dipole moment:
                  0    
      0       0.016155
      1       0.037825
      2       0.028528
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 2
   prop. index: 1
        Diskflag:     2
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 2
   prop. index: 1
        SCF Energy:    -3530.3139430931
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 2
   prop. index: 1
   Number of Alpha Electrons                181.0000258638 
   Number of Beta  Electrons                181.0000258638 
   Total number of  Electrons               362.0000517276 
   Exchange energy                         -253.7586959632 
   Correlation energy                       -12.6178167738 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3765127370 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.3139430931 
# -----------------------------------------------------------
$ 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:               4414
     Surface Area:        2263.0406329269
     Dielectric Energy:     -0.0332997902
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 2
   prop. index: 1
        Van der Waals Correction:       -0.1266600507
# -----------------------------------------------------------
$ THERMOCHEMISTRY_Energies
   description: The Thermochemistry energies
   geom. index: 2
   prop. index: 1
        Temperature (Kelvin)           :        298.1500000000
        Pressure (atm)                 :          1.0000000000
        Total Mass (AMU)               :        699.4460000000
        Spin Degeneracy                :          1.0000000000
        Electronic Energy (Hartree)    :      -3530.4406031438
        Translational Energy (Hartree) :          0.0014162714
        Rotational Energy (Hartree)    :          0.0014162714
        Vibrational Energy (Hartree)   :          0.0363657232
        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      -3.500890
      7      12.184453
      8      23.413824
      9      26.464890
     10      28.472844
     11      37.961774
     12      39.229156
     13      45.300558
     14      51.484149
     15      52.703949
     16      55.670994
     17      60.214475
     18      61.153581
     19      62.707810
     20      78.681549
     21      81.837143
     22      91.704937
     23     101.207848
     24     112.179081
     25     141.663108
     26     143.730994
     27     145.808678
     28     164.957185
     29     210.084048
     30     211.685708
     31     222.105403
     32     224.026749
     33     228.416741
     34     231.432726
     35     240.652486
     36     246.134698
     37     256.244254
     38     258.141999
     39     264.765465
     40     281.756067
     41     291.748119
     42     313.724501
     43     315.409361
     44     319.261954
     45     322.059549
     46     322.230571
     47     338.231667
     48     416.610026
     49     417.827583
     50     419.815132
     51     420.866458
     52     422.194755
     53     422.715052
     54     427.371047
     55     453.225248
     56     460.330525
     57     475.310219
     58     476.848844
     59     477.593658
     60     509.472967
     61     534.755233
     62     535.855174
     63     554.451629
     64     579.259876
     65     580.298303
     66     582.934885
     67     593.002902
     68     629.976884
     69     630.769838
     70     631.001121
     71     632.945751
     72     651.782333
     73     676.204279
     74     678.169105
     75     678.328300
     76     689.182074
     77     690.349702
     78     690.635790
     79     701.727186
     80     727.187228
     81     727.542300
     82     727.822211
     83     728.698333
     84     742.924019
     85     753.557014
     86     754.559009
     87     769.448619
     88     771.035625
     89     781.542061
     90     782.171266
     91     796.215967
     92     814.539863
     93     829.431170
     94     830.197805
     95     837.838661
     96     850.013344
     97     856.336089
     98     856.606231
     99     869.627040
    100     874.121855
    101     875.096651
    102     875.190972
    103     876.291253
    104     889.973686
    105     904.692406
    106     904.783614
    107     919.600604
    108     951.554908
    109     952.063076
    110     953.176385
    111     954.393827
    112     959.177349
    113     960.441506
    114     960.806562
    115     962.225049
    116     1014.491391
    117     1014.655779
    118     1014.946095
    119     1015.427348
    120     1015.461472
    121     1015.586041
    122     1015.979482
    123     1016.844397
    124     1036.660549
    125     1036.927719
    126     1037.306326
    127     1037.768635
    128     1044.277041
    129     1044.926641
    130     1045.753870
    131     1052.793260
    132     1053.253066
    133     1053.620414
    134     1053.935007
    135     1055.938532
    136     1067.397710
    137     1070.166375
    138     1070.948448
    139     1079.952599
    140     1080.718343
    141     1085.732819
    142     1092.132535
    143     1093.079152
    144     1100.259019
    145     1100.511453
    146     1101.842944
    147     1103.254340
    148     1154.717023
    149     1154.782266
    150     1154.916697
    151     1155.415223
    152     1178.235138
    153     1178.312457
    154     1179.963963
    155     1180.629355
    156     1210.006442
    157     1249.071433
    158     1249.792887
    159     1293.908312
    160     1296.497800
    161     1307.599493
    162     1308.324167
    163     1319.720323
    164     1319.898292
    165     1321.706030
    166     1324.444007
    167     1337.570508
    168     1372.582839
    169     1373.982115
    170     1376.794099
    171     1386.103421
    172     1386.435253
    173     1387.672530
    174     1390.211069
    175     1392.028747
    176     1416.159858
    177     1416.509310
    178     1436.637789
    179     1438.179226
    180     1476.126168
    181     1476.426190
    182     1476.681715
    183     1477.396109
    184     1520.733749
    185     1521.497491
    186     1524.398004
    187     1530.367176
    188     1539.282172
    189     1539.999258
    190     1561.598543
    191     1578.750586
    192     1580.051015
    193     1607.998595
    194     1608.759462
    195     1621.717840
    196     1624.759347
    197     1625.302251
    198     1648.537700
    199     1653.482522
    200     1656.575445
    201     1656.619715
    202     1657.511576
    203     1675.879620
    204     1684.353294
    205     1684.558536
    206     1684.670862
    207     1685.005261
    208     2235.529977
    209     3208.057922
    210     3208.158041
    211     3208.162202
    212     3208.570932
    213     3213.162571
    214     3213.182702
    215     3213.222566
    216     3213.532751
    217     3219.842523
    218     3219.996257
    219     3220.039005
    220     3220.454114
    221     3226.367271
    222     3226.440827
    223     3226.512520
    224     3226.755564
    225     3233.019503
    226     3233.125055
    227     3233.259033
    228     3233.504839
    229     3273.433183
    230     3275.699378
    231     3277.048513
    232     3277.369201
    233     3290.644799
    234     3292.242759
    235     3293.667824
    236     3294.472466
        Zero Point Energy (Hartree)    :          0.6103334371
        Inner Energy (Hartree)         :      -3529.7910714407
        Enthalpy (Hartree)             :      -3529.7901272316
        Electronic entropy             :          0.0000000000
        Rotational entropy             :          0.0186611575
        Vibrational entropy            :          0.0647397603
        Translational entropy          :          0.0186611575
        Entropy                        :          0.1050269755
        Gibbs Energy (Hartree)         :      -3529.8951542071
        Is Linear                      :                 false
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     1 
    Coordinates:
               0 C     -0.979335788473   -0.162636992104    1.577122641042
               1 C     -0.732853720354    0.514235865019    0.382363816304
               2 C      0.569911368606    0.641035558817   -0.095748806324
               3 C      1.646036928927    0.090948084996    0.615128582590
               4 C      1.387125159281   -0.593674516512    1.811178113902
               5 C      0.084243675578   -0.716375309699    2.289947744952
               6 C      3.039260992570    0.194873768055    0.111385942102
               7 C      3.625527303552    1.445400876607   -0.074495009079
               8 C      2.938917784780    2.692008109324    0.123963542454
               9 C      3.767680802914    3.670296017239   -0.330734636705
              10 C      4.981253883654    3.022841612065   -0.747599993134
              11 C      6.123052779964    3.726327756833   -1.133859573846
              12 C      7.375539112974    3.116122297378   -1.174097351053
              13 N      7.629923736602    1.795395003754   -0.889349181697
              14 C      8.996512755004    1.688799552705   -0.836919114152
              15 C      9.722129381442    0.515623645318   -0.624752336260
              16 C      9.107656873856   -0.735367195730   -0.664138823587
              17 C      9.825175333845   -1.981127157262   -0.647952846121
              18 C      8.916061165560   -2.957489752221   -0.913451126165
              19 C      7.636991371346   -2.311444512913   -1.026807271862
              20 N      7.764387077091   -0.956421709591   -0.857576018789
              21 C      6.439804338231   -3.012863636132   -1.178732007191
              22 C      5.207923240046   -2.404811699886   -0.943273372264
              23 C      3.960296064328   -3.117200089022   -0.887002149989
              24 C      3.031873246968   -2.240060236820   -0.419034073263
              25 C      3.701946490751   -0.979294805956   -0.252115078275
              26 N      5.025076579760   -1.087422822309   -0.593940407067
              27 C      6.505565916419   -4.462776197086   -1.495969547916
              28 C      7.036543062281   -4.885774750953   -2.722664021303
              29 C      7.115240449528   -6.242778750017   -3.030353883251
              30 C      6.671580397554   -7.195866343411   -2.113438576390
              31 C      6.151157937663   -6.785060562870   -0.885948808257
              32 C      6.068280701118   -5.428409221849   -0.578409806475
              33 C     11.193354953425    0.619559809274   -0.446789469458
              34 C     11.713956522510    1.286997074520    0.670955009980
              35 C     13.091012091615    1.410097792360    0.845240983756
              36 C     13.967592659680    0.874619229808   -0.098614718246
              37 C     13.459082638588    0.215075979158   -1.217839805000
              38 C     12.082238250496    0.087567460894   -1.391329404274
              39 C      9.613646685230    2.953617948053   -1.131139270591
              40 C      8.605637041597    3.832533701066   -1.377697771374
              41 C      5.997265370539    5.184909021453   -1.385549971468
              42 C      5.221589949510    5.646451936379   -2.457894011625
              43 C      5.075023709109    7.013073613608   -2.688815278105
              44 C      5.694714517252    7.936572308091   -1.846681091610
              45 C      6.462034628392    7.486468091372   -0.771778535611
              46 C      6.613221805915    6.120334391620   -0.542384914140
              47 N      4.886192015219    1.665824170324   -0.580610232135
              48 H     -2.001318200325   -0.261825951445    1.950929770069
              49 H     -1.561785576817    0.941391058163   -0.187260167276
              50 H      0.756722750575    1.157331258820   -1.040246136800
              51 H      2.219797790763   -1.026177755883    2.371346061428
              52 H     -0.100465758186   -1.247704086331    3.226746656082
              53 H      3.593994542610    4.743766430497   -0.347672142809
              54 H     10.892359401115   -2.090363067656   -0.470731216377
              55 H      9.083475467032   -4.029498092940   -0.988662752291
              56 Ni     6.328372640806    0.353659352337   -0.725132483970
              57 H      3.818492862691   -4.160648140333   -1.157524985234
              58 H      1.974103746569   -2.415120698272   -0.236793293077
              59 H      7.383588292740   -4.139752289108   -3.441773434854
              60 H      7.525425636087   -6.556837422742   -3.993247813463
              61 H      6.734837698602   -8.259933148793   -2.353884858198
              62 H      5.811307233720   -7.526235362002   -0.158500896994
              63 H      5.673637945046   -5.110831309427    0.389586851764
              64 H     11.028689788842    1.707435811214    1.411191639422
              65 H     13.480840355956    1.927977486032    1.724952036933
              66 H     15.047364465828    0.973994761119    0.036427167533
              67 H     14.139052399303   -0.198858638617   -1.966389740350
              68 H     11.687800657268   -0.416946581941   -2.276406320076
              69 H     10.685761699918    3.130505622177   -1.177149891891
              70 H      8.683394113067    4.879886007348   -1.659012385068
              71 H      4.734751076301    4.923661945935   -3.117293196051
              72 H      4.472237999266    7.357967280270   -3.532509150681
              73 H      5.576387215937    9.008012079770   -2.025723696732
              74 H      6.941632252783    8.204058423070   -0.101578397580
              75 H      7.200617497972    5.769362940855    0.309328247817
              76 H      1.943873983083    2.801310840721    0.548096957848
              77 C      6.112685967589    1.407798101083    2.089346777197
              78 O      6.207395811417    2.523170732328    2.244876710649
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     2 
    Coordinates:
               0 C     -0.979335788473   -0.162636992104    1.577122641042
               1 C     -0.732853720354    0.514235865019    0.382363816304
               2 C      0.569911368606    0.641035558817   -0.095748806324
               3 C      1.646036928927    0.090948084996    0.615128582590
               4 C      1.387125159281   -0.593674516512    1.811178113902
               5 C      0.084243675578   -0.716375309699    2.289947744952
               6 C      3.039260992570    0.194873768055    0.111385942102
               7 C      3.625527303552    1.445400876607   -0.074495009079
               8 C      2.938917784780    2.692008109324    0.123963542454
               9 C      3.767680802914    3.670296017239   -0.330734636705
              10 C      4.981253883654    3.022841612065   -0.747599993134
              11 C      6.123052779964    3.726327756833   -1.133859573846
              12 C      7.375539112974    3.116122297378   -1.174097351053
              13 N      7.629923736602    1.795395003754   -0.889349181697
              14 C      8.996512755004    1.688799552705   -0.836919114152
              15 C      9.722129381442    0.515623645318   -0.624752336260
              16 C      9.107656873856   -0.735367195730   -0.664138823587
              17 C      9.825175333845   -1.981127157262   -0.647952846121
              18 C      8.916061165560   -2.957489752221   -0.913451126165
              19 C      7.636991371346   -2.311444512913   -1.026807271862
              20 N      7.764387077091   -0.956421709591   -0.857576018789
              21 C      6.439804338231   -3.012863636132   -1.178732007191
              22 C      5.207923240046   -2.404811699886   -0.943273372264
              23 C      3.960296064328   -3.117200089022   -0.887002149989
              24 C      3.031873246968   -2.240060236820   -0.419034073263
              25 C      3.701946490751   -0.979294805956   -0.252115078275
              26 N      5.025076579760   -1.087422822309   -0.593940407067
              27 C      6.505565916419   -4.462776197086   -1.495969547916
              28 C      7.036543062281   -4.885774750953   -2.722664021303
              29 C      7.115240449528   -6.242778750017   -3.030353883251
              30 C      6.671580397554   -7.195866343411   -2.113438576390
              31 C      6.151157937663   -6.785060562870   -0.885948808257
              32 C      6.068280701118   -5.428409221849   -0.578409806475
              33 C     11.193354953425    0.619559809274   -0.446789469458
              34 C     11.713956522510    1.286997074520    0.670955009980
              35 C     13.091012091615    1.410097792360    0.845240983756
              36 C     13.967592659680    0.874619229808   -0.098614718246
              37 C     13.459082638588    0.215075979158   -1.217839805000
              38 C     12.082238250496    0.087567460894   -1.391329404274
              39 C      9.613646685230    2.953617948053   -1.131139270591
              40 C      8.605637041597    3.832533701066   -1.377697771374
              41 C      5.997265370539    5.184909021453   -1.385549971468
              42 C      5.221589949510    5.646451936379   -2.457894011625
              43 C      5.075023709109    7.013073613608   -2.688815278105
              44 C      5.694714517252    7.936572308091   -1.846681091610
              45 C      6.462034628392    7.486468091372   -0.771778535611
              46 C      6.613221805915    6.120334391620   -0.542384914140
              47 N      4.886192015219    1.665824170324   -0.580610232135
              48 H     -2.001318200325   -0.261825951445    1.950929770069
              49 H     -1.561785576817    0.941391058163   -0.187260167276
              50 H      0.756722750575    1.157331258820   -1.040246136800
              51 H      2.219797790763   -1.026177755883    2.371346061428
              52 H     -0.100465758186   -1.247704086331    3.226746656082
              53 H      3.593994542610    4.743766430497   -0.347672142809
              54 H     10.892359401115   -2.090363067656   -0.470731216377
              55 H      9.083475467032   -4.029498092940   -0.988662752291
              56 Ni     6.328372640806    0.353659352337   -0.725132483970
              57 H      3.818492862691   -4.160648140333   -1.157524985234
              58 H      1.974103746569   -2.415120698272   -0.236793293077
              59 H      7.383588292740   -4.139752289108   -3.441773434854
              60 H      7.525425636087   -6.556837422742   -3.993247813463
              61 H      6.734837698602   -8.259933148793   -2.353884858198
              62 H      5.811307233720   -7.526235362002   -0.158500896994
              63 H      5.673637945046   -5.110831309427    0.389586851764
              64 H     11.028689788842    1.707435811214    1.411191639422
              65 H     13.480840355956    1.927977486032    1.724952036933
              66 H     15.047364465828    0.973994761119    0.036427167533
              67 H     14.139052399303   -0.198858638617   -1.966389740350
              68 H     11.687800657268   -0.416946581941   -2.276406320076
              69 H     10.685761699918    3.130505622177   -1.177149891891
              70 H      8.683394113067    4.879886007348   -1.659012385068
              71 H      4.734751076301    4.923661945935   -3.117293196051
              72 H      4.472237999266    7.357967280270   -3.532509150681
              73 H      5.576387215937    9.008012079770   -2.025723696732
              74 H      6.941632252783    8.204058423070   -0.101578397580
              75 H      7.200617497972    5.769362940855    0.309328247817
              76 H      1.943873983083    2.801310840721    0.548096957848
              77 C      6.112685967589    1.407798101083    2.089346777197
              78 O      6.207395811417    2.523170732328    2.244876710649
