-------------------------------------------------------------
----------------------- !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:    -3417.2229831700
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                174.0001141060 
   Number of Beta  Electrons                174.0001141060 
   Total number of  Electrons               348.0002282120 
   Exchange energy                         -243.7849629114 
   Correlation energy                       -12.1602533855 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9452162970 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.2229831700 
# -----------------------------------------------------------
$ 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:               4249
     Surface Area:        2147.0290970221
     Dielectric Energy:     -0.0321323763
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 1
     Number of atoms                     : 77
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 88
  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     6.0334     6.0000    -0.0334     3.8068     3.8068    -0.0000
  1   0     6.0461     6.0000    -0.0461     3.8332     3.8332     0.0000
  2   0     6.0066     6.0000    -0.0066     3.8413     3.8413    -0.0000
  3   0     6.1280     6.0000    -0.1280     3.8985     3.8985    -0.0000
  4   0     6.0038     6.0000    -0.0038     3.8450     3.8450     0.0000
  5   0     6.0467     6.0000    -0.0467     3.8317     3.8317    -0.0000
  6   0     5.9794     6.0000     0.0206     3.7561     3.7561    -0.0000
  7   0     5.8965     6.0000     0.1035     3.9712     3.9712    -0.0000
  8   0     6.0482     6.0000    -0.0482     3.7910     3.7910     0.0000
  9   0     6.0386     6.0000    -0.0386     3.7875     3.7875     0.0000
 10   0     5.9039     6.0000     0.0961     3.9764     3.9764    -0.0000
 11   0     5.9793     6.0000     0.0207     3.7568     3.7568     0.0000
 12   0     5.8970     6.0000     0.1030     3.9700     3.9700    -0.0000
 13   0     7.3180     7.0000    -0.3180     3.2719     3.2719     0.0000
 14   0     5.9033     6.0000     0.0967     3.9762     3.9762    -0.0000
 15   0     5.9798     6.0000     0.0202     3.7568     3.7568     0.0000
 16   0     5.8974     6.0000     0.1026     3.9705     3.9705    -0.0000
 17   0     6.0480     6.0000    -0.0480     3.7911     3.7911    -0.0000
 18   0     6.0391     6.0000    -0.0391     3.7880     3.7880    -0.0000
 19   0     5.9031     6.0000     0.0969     3.9760     3.9760    -0.0000
 20   0     7.3176     7.0000    -0.3176     3.2721     3.2721    -0.0000
 21   0     5.9796     6.0000     0.0204     3.7565     3.7565    -0.0000
 22   0     5.8972     6.0000     0.1028     3.9716     3.9716     0.0000
 23   0     6.0482     6.0000    -0.0482     3.7909     3.7909     0.0000
 24   0     6.0386     6.0000    -0.0386     3.7880     3.7880    -0.0000
 25   0     5.9046     6.0000     0.0954     3.9763     3.9763     0.0000
 26   0     7.3170     7.0000    -0.3170     3.2720     3.2720     0.0000
 27   0     6.1292     6.0000    -0.1292     3.8997     3.8997     0.0000
 28   0     6.0026     6.0000    -0.0026     3.8439     3.8439     0.0000
 29   0     6.0470     6.0000    -0.0470     3.8319     3.8319    -0.0000
 30   0     6.0340     6.0000    -0.0340     3.8071     3.8071    -0.0000
 31   0     6.0456     6.0000    -0.0456     3.8323     3.8323     0.0000
 32   0     6.0070     6.0000    -0.0070     3.8409     3.8409     0.0000
 33   0     6.1272     6.0000    -0.1272     3.8987     3.8987    -0.0000
 34   0     6.0044     6.0000    -0.0044     3.8453     3.8453    -0.0000
 35   0     6.0469     6.0000    -0.0469     3.8323     3.8323    -0.0000
 36   0     6.0330     6.0000    -0.0330     3.8064     3.8064    -0.0000
 37   0     6.0470     6.0000    -0.0470     3.8331     3.8331    -0.0000
 38   0     6.0061     6.0000    -0.0061     3.8414     3.8414    -0.0000
 39   0     6.0388     6.0000    -0.0388     3.7870     3.7870    -0.0000
 40   0     6.0479     6.0000    -0.0479     3.7910     3.7910    -0.0000
 41   0     6.1273     6.0000    -0.1273     3.8988     3.8988     0.0000
 42   0     6.0048     6.0000    -0.0048     3.8453     3.8453    -0.0000
 43   0     6.0469     6.0000    -0.0469     3.8315     3.8315    -0.0000
 44   0     6.0328     6.0000    -0.0328     3.8064     3.8064     0.0000
 45   0     6.0466     6.0000    -0.0466     3.8330     3.8330     0.0000
 46   0     6.0065     6.0000    -0.0065     3.8420     3.8420     0.0000
 47   0     7.3177     7.0000    -0.3177     3.2717     3.2717    -0.0000
 48   0     0.9487     1.0000     0.0513     0.9802     0.9802    -0.0000
 49   0     0.9499     1.0000     0.0501     0.9803     0.9803    -0.0000
 50   0     0.9560     1.0000     0.0440     0.9904     0.9904    -0.0000
 51   0     0.9596     1.0000     0.0404     0.9909     0.9909     0.0000
 52   0     0.9497     1.0000     0.0503     0.9802     0.9802    -0.0000
 53   0     0.9464     1.0000     0.0536     0.9957     0.9957    -0.0000
 54   0     0.9458     1.0000     0.0542     0.9989     0.9989    -0.0000
 55   0     0.9466     1.0000     0.0534     0.9959     0.9959     0.0000
 56   0    27.5785    28.0000     0.4215     2.6692     2.6692     0.0000
 57   0     0.9458     1.0000     0.0542     0.9987     0.9987     0.0000
 58   0     0.9465     1.0000     0.0535     0.9957     0.9957    -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     0.9486     1.0000     0.0514     0.9802     0.9802     0.0000
 62   0     0.9498     1.0000     0.0502     0.9803     0.9803     0.0000
 63   0     0.9556     1.0000     0.0444     0.9903     0.9903    -0.0000
 64   0     0.9597     1.0000     0.0403     0.9908     0.9908    -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     0.9556     1.0000     0.0444     0.9904     0.9904    -0.0000
 69   0     0.9464     1.0000     0.0536     0.9957     0.9957     0.0000
 70   0     0.9457     1.0000     0.0543     0.9987     0.9987    -0.0000
 71   0     0.9596     1.0000     0.0404     0.9909     0.9909    -0.0000
 72   0     0.9496     1.0000     0.0504     0.9802     0.9802    -0.0000
 73   0     0.9488     1.0000     0.0512     0.9803     0.9803     0.0000
 74   0     0.9498     1.0000     0.0502     0.9803     0.9803    -0.0000
 75   0     0.9557     1.0000     0.0443     0.9904     0.9904     0.0000
 76   0     0.9460     1.0000     0.0540     0.9989     0.9989     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                1.376570
                0             6               5            6                1.377582
                0             6              48            1                0.990963
                1             6               2            6                1.377327
                1             6              49            1                0.988586
                2             6               3            6                1.370035
                2             6              50            1                0.991921
                3             6               4            6                1.379028
                3             6               6            6                0.988841
                4             6               5            6                1.376762
                4             6              51            1                0.993388
                5             6              52            1                0.988402
                6             6               7            6                1.335031
                6             6              25            6                1.313412
                7             6               8            6                1.162178
                7             6              47            7                1.256832
                8             6               9            6                1.530507
                8             6              76            1                0.989162
                9             6              10            6                1.163914
                9             6              53            1                0.989541
               10             6              11            6                1.314298
               10             6              47            7                1.267271
               11             6              12            6                1.334126
               11             6              41            6                0.989250
               12             6              13            7                1.256471
               12             6              40            6                1.162878
               13             7              14            6                1.267358
               13             7              56           28                0.591693
               14             6              15            6                1.313439
               14             6              39            6                1.164392
               15             6              16            6                1.334896
               15             6              33            6                0.989195
               16             6              17            6                1.162656
               16             6              20            7                1.256308
               17             6              18            6                1.529978
               17             6              54            1                0.989234
               18             6              19            6                1.164465
               18             6              55            1                0.989861
               19             6              20            7                1.267575
               19             6              21            6                1.313444
               20             7              56           28                0.591804
               21             6              22            6                1.335660
               21             6              27            6                0.988972
               22             6              23            6                1.162189
               22             6              26            7                1.256230
               23             6              24            6                1.530458
               23             6              57            1                0.989132
               24             6              25            6                1.164139
               24             6              58            1                0.989691
               25             6              26            7                1.267710
               26             7              56           28                0.591874
               27             6              28            6                1.379279
               27             6              32            6                1.370420
               28             6              29            6                1.376604
               28             6              59            1                0.993243
               29             6              30            6                1.378004
               29             6              60            1                0.988388
               30             6              31            6                1.376437
               30             6              61            1                0.990939
               31             6              32            6                1.376830
               31             6              62            1                0.988536
               32             6              63            1                0.991933
               33             6              34            6                1.378984
               33             6              38            6                1.370128
               34             6              35            6                1.377541
               34             6              64            1                0.993276
               35             6              36            6                1.377362
               35             6              65            1                0.988308
               36             6              37            6                1.376388
               36             6              66            1                0.991080
               37             6              38            6                1.377445
               37             6              67            1                0.988521
               38             6              68            1                0.991657
               39             6              40            6                1.529513
               39             6              69            1                0.989912
               40             6              70            1                0.989207
               41             6              42            6                1.378849
               41             6              46            6                1.370009
               42             6              43            6                1.376686
               42             6              71            1                0.993487
               43             6              44            6                1.377487
               43             6              72            1                0.988427
               44             6              45            6                1.376184
               44             6              73            1                0.991079
               45             6              46            6                1.377745
               45             6              74            1                0.988552
               46             6              75            1                0.991642
               47             7              56           28                0.591502
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.1200963675
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 1
   prop. index: 1
       Filename                          : /scratch/jalbertsma/NiTPP-LS-NUMFREQ/NiTPP-LS-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) :        0.0173849417
        Electronic Contribution:
                  0    
      0       0.044034
      1       0.001925
      2      -0.086346
        Nuclear Contribution:
                  0    
      0      -0.042724
      1      -0.001297
      2       0.093029
        Total Dipole moment:
                  0    
      0       0.001310
      1       0.000628
      2       0.006684
# -----------------------------------------------------------
$ 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:    -3417.2229831599
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 2
   prop. index: 1
   Number of Alpha Electrons                174.0001141060 
   Number of Beta  Electrons                174.0001141060 
   Total number of  Electrons               348.0002282120 
   Exchange energy                         -243.7849629095 
   Correlation energy                       -12.1602533855 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9452162950 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.2229831599 
# -----------------------------------------------------------
$ 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:               4249
     Surface Area:        2147.0290970221
     Dielectric Energy:     -0.0321323766
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 2
   prop. index: 1
        Van der Waals Correction:       -0.1200963675
# -----------------------------------------------------------
$ THERMOCHEMISTRY_Energies
   description: The Thermochemistry energies
   geom. index: 2
   prop. index: 1
        Temperature (Kelvin)           :        298.1500000000
        Pressure (atm)                 :          1.0000000000
        Total Mass (AMU)               :        671.4360000000
        Spin Degeneracy                :          1.0000000000
        Electronic Energy (Hartree)    :      -3417.3430795274
        Translational Energy (Hartree) :          0.0014162714
        Rotational Energy (Hartree)    :          0.0014162714
        Vibrational Energy (Hartree)   :          0.0333016816
        Number of frequencies          :     231      
        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      11.401191
      7      27.367042
      8      28.871400
      9      38.203245
     10      40.171838
     11      46.238681
     12      48.723790
     13      53.274258
     14      56.878121
     15      60.149230
     16      62.114373
     17      79.577434
     18      82.118873
     19     100.527354
     20     111.003634
     21     142.246042
     22     142.545129
     23     144.951984
     24     209.996233
     25     211.626400
     26     221.971844
     27     222.380695
     28     227.935226
     29     228.810093
     30     244.301416
     31     246.381535
     32     256.312636
     33     257.983116
     34     258.326142
     35     280.937346
     36     291.333296
     37     316.241350
     38     316.591110
     39     321.565467
     40     324.201873
     41     324.506590
     42     336.908505
     43     418.103856
     44     418.284012
     45     420.166060
     46     421.154590
     47     423.283359
     48     423.693241
     49     427.523939
     50     443.884813
     51     460.212566
     52     475.389783
     53     477.721342
     54     478.038496
     55     509.446101
     56     534.943719
     57     535.297219
     58     553.884825
     59     579.592114
     60     579.755463
     61     583.324739
     62     592.446276
     63     629.868842
     64     630.529839
     65     630.795586
     66     632.690379
     67     651.621566
     68     675.656180
     69     677.749564
     70     677.994108
     71     689.376715
     72     689.631637
     73     690.153124
     74     701.973074
     75     726.750428
     76     727.842295
     77     728.883145
     78     728.972596
     79     743.346626
     80     754.391256
     81     754.824627
     82     769.840565
     83     770.879383
     84     780.952100
     85     781.926671
     86     795.980044
     87     814.193048
     88     829.453805
     89     829.829741
     90     837.664512
     91     849.799555
     92     856.445362
     93     856.704295
     94     870.226560
     95     873.952685
     96     874.810233
     97     876.402271
     98     877.049539
     99     889.679609
    100     904.873724
    101     904.974816
    102     918.976745
    103     951.297475
    104     952.029979
    105     953.004117
    106     953.228006
    107     958.541357
    108     960.262793
    109     961.659733
    110     962.226389
    111     1013.516879
    112     1014.668965
    113     1014.887688
    114     1014.996055
    115     1015.387958
    116     1016.109612
    117     1016.153557
    118     1016.587826
    119     1036.059923
    120     1037.047176
    121     1037.492072
    122     1037.975947
    123     1045.186343
    124     1045.939360
    125     1046.107689
    126     1051.318202
    127     1053.616057
    128     1053.771704
    129     1053.796637
    130     1056.396704
    131     1066.451083
    132     1070.090934
    133     1070.885557
    134     1079.528621
    135     1080.149954
    136     1085.684583
    137     1087.304664
    138     1092.524630
    139     1100.253794
    140     1100.581234
    141     1101.911931
    142     1103.007305
    143     1154.519292
    144     1154.881095
    145     1155.009922
    146     1155.291446
    147     1177.963868
    148     1178.467115
    149     1180.381633
    150     1180.510859
    151     1209.721280
    152     1248.784557
    153     1249.249826
    154     1293.297417
    155     1296.003698
    156     1307.954289
    157     1308.154536
    158     1319.232465
    159     1319.844005
    160     1321.873174
    161     1324.189248
    162     1337.513691
    163     1373.028399
    164     1373.242903
    165     1377.396343
    166     1385.869181
    167     1386.658859
    168     1387.805576
    169     1390.518801
    170     1391.839341
    171     1416.479234
    172     1416.662842
    173     1436.606313
    174     1438.162817
    175     1475.544553
    176     1475.917408
    177     1475.985495
    178     1476.246230
    179     1520.955493
    180     1521.322216
    181     1524.034181
    182     1529.916076
    183     1539.256745
    184     1539.615067
    185     1561.733426
    186     1578.980626
    187     1580.517558
    188     1608.464236
    189     1608.597726
    190     1622.096971
    191     1625.459518
    192     1625.649177
    193     1648.643719
    194     1653.284345
    195     1656.379730
    196     1656.498440
    197     1657.367069
    198     1675.699716
    199     1683.931168
    200     1684.346436
    201     1684.541964
    202     1684.705560
    203     3208.254099
    204     3208.442952
    205     3208.617581
    206     3208.701664
    207     3213.312412
    208     3213.511293
    209     3213.770489
    210     3214.097171
    211     3219.802802
    212     3219.946105
    213     3220.442683
    214     3220.517411
    215     3225.544510
    216     3225.685832
    217     3226.025009
    218     3226.320031
    219     3233.362731
    220     3233.478748
    221     3233.581384
    222     3233.827659
    223     3275.584627
    224     3276.395693
    225     3276.754302
    226     3277.131530
    227     3292.211299
    228     3293.248817
    229     3293.533175
    230     3294.275057
        Zero Point Energy (Hartree)    :          0.6044327515
        Inner Energy (Hartree)         :      -3416.7025125514
        Enthalpy (Hartree)             :      -3416.7015683423
        Electronic entropy             :          0.0000000000
        Rotational entropy             :          0.0186296222
        Vibrational entropy            :          0.0583630964
        Translational entropy          :          0.0186296222
        Entropy                        :          0.0985608934
        Gibbs Energy (Hartree)         :      -3416.8001292357
        Is Linear                      :                 false
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     1 
    Coordinates:
               0 C     -1.015384058072   -0.128355569013    1.534258974852
               1 C     -0.745670716565    0.547178898454    0.343765729582
               2 C      0.566667429852    0.677417986108   -0.106604395523
               3 C      1.629194242553    0.132447986217    0.628099973318
               4 C      1.347052842370   -0.551043877808    1.819413751727
               5 C      0.034585245536   -0.677279512399    2.270532633395
               6 C      3.032519810338    0.237473945181    0.151888836860
               7 C      3.627086039904    1.487387552764   -0.010154436316
               8 C      2.931349948747    2.733161864887    0.164911059971
               9 C      3.760068860444    3.709362637132   -0.293481557540
              10 C      4.981536885684    3.062526995592   -0.688625712763
              11 C      6.111633504911    3.761381019242   -1.116307631399
              12 C      7.363941391542    3.151346957729   -1.167144126189
              13 N      7.621916797763    1.838038138374   -0.851038700500
              14 C      8.988773706456    1.732446380071   -0.817220801108
              15 C      9.717570685903    0.563410400252   -0.592004435894
              16 C      9.102513658885   -0.687257655516   -0.613514924981
              17 C      9.819823183120   -1.933111320219   -0.587025271680
              18 C      8.911838788223   -2.910570509970   -0.851874873679
              19 C      7.633575295734   -2.264637186573   -0.973907187240
              20 N      7.759116066090   -0.909296898159   -0.807914429105
              21 C      6.437525410116   -2.965374181558   -1.135947766827
              22 C      5.205424061821   -2.356232308907   -0.905811740971
              23 C      3.956185324658   -3.066890850958   -0.866488210192
              24 C      3.025021293960   -2.191677563106   -0.400749376400
              25 C      3.696070865233   -0.933899860916   -0.216755700881
              26 N      5.022621488064   -1.040942195041   -0.547175015176
              27 C      6.504751274101   -4.413680503420   -1.459901697422
              28 C      7.047847642067   -4.830772555375   -2.683447410796
              29 C      7.128860535461   -6.186125062812   -2.997627747831
              30 C      6.675564870054   -7.143837811319   -2.090261520139
              31 C      6.142880332706   -6.739139014507   -0.865981110521
              32 C      6.057564844852   -5.384055501915   -0.552143963772
              33 C     11.190096893732    0.670149658504   -0.427853799499
              34 C     11.720405964415    1.361129243848    0.670951660887
              35 C     13.098940550830    1.486316229218    0.831918029972
              36 C     13.967666850751    0.929579627564   -0.106884286050
              37 C     13.449691260968    0.247049804306   -1.207881329812
              38 C     12.071418227632    0.117317999477   -1.367755399003
              39 C      9.601979722952    2.988792776568   -1.152026041409
              40 C      8.590565549743    3.861012601390   -1.409241510082
              41 C      5.973159975893    5.209430407460   -1.417257834759
              42 C      5.158589572464    5.627120538260   -2.479192994866
              43 C      5.001102512837    6.982884492010   -2.760948701374
              44 C      5.649740890613    7.940579081479   -1.981182394099
              45 C      6.456627402364    7.535195111015   -0.917666532407
              46 C      6.618244722448    6.179728303502   -0.637369645430
              47 N      4.896325500519    1.707958979290   -0.491646013517
              48 H     -2.044798422913   -0.230459442491    1.886236616489
              49 H     -1.563579197248    0.970612003538   -0.244261134111
              50 H      0.771834173847    1.192839681752   -1.047801733516
              51 H      2.168703928705   -0.981206235328    2.397343543020
              52 H     -0.168332064115   -1.208127272185    3.203846917886
              53 H      3.579363938396    4.781170319895   -0.330145434551
              54 H     10.886347597726   -2.041452944395   -0.405340421792
              55 H      9.079514021798   -3.982891856119   -0.922100381655
              56 Ni     6.324855570785    0.399016020655   -0.674113689111
              57 H      3.815432773821   -4.108009111697   -1.146433998473
              58 H      1.965317319857   -2.365990649517   -0.229296549304
              59 H      7.402569042917   -4.081236946364   -3.395134937977
              60 H      7.548577407297   -6.495243393619   -3.958033087645
              61 H      6.740783086743   -8.206653306062   -2.335640651623
              62 H      5.795316033521   -7.483967225888   -0.145947425132
              63 H      5.653104721484   -5.071583960313    0.413470999635
              64 H     11.041704452521    1.798112261891    1.407622513263
              65 H     13.496095914406    2.022373321807    1.697368106292
              66 H     15.048580991294    1.030423720994    0.017653140480
              67 H     14.123368184199   -0.183325588469   -1.952888537888
              68 H     11.669994557548   -0.405109977434   -2.239183760495
              69 H     10.673426182486    3.163921001672   -1.217304087446
              70 H      8.664955404000    4.900165834819   -1.720250738444
              71 H      4.650012418377    4.877741649867   -3.090711180214
              72 H      4.367786064523    7.292240438358   -3.595972346534
              73 H      5.523541601052    9.003679496732   -2.200091038971
              74 H      6.959621126236    8.279748277790   -0.295798216918
              75 H      7.237613876129    5.866287130542    0.206137990785
              76 H      1.929503907491    2.842061091619    0.572879151049
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     2 
    Coordinates:
               0 C     -1.015384058072   -0.128355569013    1.534258974852
               1 C     -0.745670716565    0.547178898454    0.343765729582
               2 C      0.566667429852    0.677417986108   -0.106604395523
               3 C      1.629194242553    0.132447986217    0.628099973318
               4 C      1.347052842370   -0.551043877808    1.819413751727
               5 C      0.034585245536   -0.677279512399    2.270532633395
               6 C      3.032519810338    0.237473945181    0.151888836860
               7 C      3.627086039904    1.487387552764   -0.010154436316
               8 C      2.931349948747    2.733161864887    0.164911059971
               9 C      3.760068860444    3.709362637132   -0.293481557540
              10 C      4.981536885684    3.062526995592   -0.688625712763
              11 C      6.111633504911    3.761381019242   -1.116307631399
              12 C      7.363941391542    3.151346957729   -1.167144126189
              13 N      7.621916797763    1.838038138374   -0.851038700500
              14 C      8.988773706456    1.732446380071   -0.817220801108
              15 C      9.717570685903    0.563410400252   -0.592004435894
              16 C      9.102513658885   -0.687257655516   -0.613514924981
              17 C      9.819823183120   -1.933111320219   -0.587025271680
              18 C      8.911838788223   -2.910570509970   -0.851874873679
              19 C      7.633575295734   -2.264637186573   -0.973907187240
              20 N      7.759116066090   -0.909296898159   -0.807914429105
              21 C      6.437525410116   -2.965374181558   -1.135947766827
              22 C      5.205424061821   -2.356232308907   -0.905811740971
              23 C      3.956185324658   -3.066890850958   -0.866488210192
              24 C      3.025021293960   -2.191677563106   -0.400749376400
              25 C      3.696070865233   -0.933899860916   -0.216755700881
              26 N      5.022621488064   -1.040942195041   -0.547175015176
              27 C      6.504751274101   -4.413680503420   -1.459901697422
              28 C      7.047847642067   -4.830772555375   -2.683447410796
              29 C      7.128860535461   -6.186125062812   -2.997627747831
              30 C      6.675564870054   -7.143837811319   -2.090261520139
              31 C      6.142880332706   -6.739139014507   -0.865981110521
              32 C      6.057564844852   -5.384055501915   -0.552143963772
              33 C     11.190096893732    0.670149658504   -0.427853799499
              34 C     11.720405964415    1.361129243848    0.670951660887
              35 C     13.098940550830    1.486316229218    0.831918029972
              36 C     13.967666850751    0.929579627564   -0.106884286050
              37 C     13.449691260968    0.247049804306   -1.207881329812
              38 C     12.071418227632    0.117317999477   -1.367755399003
              39 C      9.601979722952    2.988792776568   -1.152026041409
              40 C      8.590565549743    3.861012601390   -1.409241510082
              41 C      5.973159975893    5.209430407460   -1.417257834759
              42 C      5.158589572464    5.627120538260   -2.479192994866
              43 C      5.001102512837    6.982884492010   -2.760948701374
              44 C      5.649740890613    7.940579081479   -1.981182394099
              45 C      6.456627402364    7.535195111015   -0.917666532407
              46 C      6.618244722448    6.179728303502   -0.637369645430
              47 N      4.896325500519    1.707958979290   -0.491646013517
              48 H     -2.044798422913   -0.230459442491    1.886236616489
              49 H     -1.563579197248    0.970612003538   -0.244261134111
              50 H      0.771834173847    1.192839681752   -1.047801733516
              51 H      2.168703928705   -0.981206235328    2.397343543020
              52 H     -0.168332064115   -1.208127272185    3.203846917886
              53 H      3.579363938396    4.781170319895   -0.330145434551
              54 H     10.886347597726   -2.041452944395   -0.405340421792
              55 H      9.079514021798   -3.982891856119   -0.922100381655
              56 Ni     6.324855570785    0.399016020655   -0.674113689111
              57 H      3.815432773821   -4.108009111697   -1.146433998473
              58 H      1.965317319857   -2.365990649517   -0.229296549304
              59 H      7.402569042917   -4.081236946364   -3.395134937977
              60 H      7.548577407297   -6.495243393619   -3.958033087645
              61 H      6.740783086743   -8.206653306062   -2.335640651623
              62 H      5.795316033521   -7.483967225888   -0.145947425132
              63 H      5.653104721484   -5.071583960313    0.413470999635
              64 H     11.041704452521    1.798112261891    1.407622513263
              65 H     13.496095914406    2.022373321807    1.697368106292
              66 H     15.048580991294    1.030423720994    0.017653140480
              67 H     14.123368184199   -0.183325588469   -1.952888537888
              68 H     11.669994557548   -0.405109977434   -2.239183760495
              69 H     10.673426182486    3.163921001672   -1.217304087446
              70 H      8.664955404000    4.900165834819   -1.720250738444
              71 H      4.650012418377    4.877741649867   -3.090711180214
              72 H      4.367786064523    7.292240438358   -3.595972346534
              73 H      5.523541601052    9.003679496732   -2.200091038971
              74 H      6.959621126236    8.279748277790   -0.295798216918
              75 H      7.237613876129    5.866287130542    0.206137990785
              76 H      1.929503907491    2.842061091619    0.572879151049
