-------------------------------------------------------------
----------------------- !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:    -3530.3208938115
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                181.9998860045 
   Number of Beta  Electrons                179.9998869335 
   Total number of  Electrons               361.9997729380 
   Exchange energy                         -253.7709012579 
   Correlation energy                       -12.6159704961 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3868717539 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.3208938115 
# -----------------------------------------------------------
$ 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:               4381
     Surface Area:        2236.8103451993
     Dielectric Energy:     -0.0316777729
# -----------------------------------------------------------
$ 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     6.0352     6.0000    -0.0352     3.8061     3.8061     0.0000
  1   0     6.0479     6.0000    -0.0479     3.8317     3.8317     0.0000
  2   0     6.0066     6.0000    -0.0066     3.8441     3.8441     0.0000
  3   0     6.1303     6.0000    -0.1303     3.8994     3.8994     0.0000
  4   0     6.0082     6.0000    -0.0082     3.8445     3.8445     0.0000
  5   0     6.0470     6.0000    -0.0470     3.8316     3.8316     0.0000
  6   0     5.9794     6.0000     0.0206     3.7338     3.7337     0.0001
  7   0     5.9133     6.0000     0.0867     3.9719     3.9718     0.0001
  8   0     6.0432     6.0000    -0.0432     3.7776     3.7776     0.0000
  9   0     6.0430     6.0000    -0.0430     3.7771     3.7771     0.0000
 10   0     5.9122     6.0000     0.0878     3.9717     3.9716     0.0001
 11   0     5.9813     6.0000     0.0187     3.7346     3.7345     0.0001
 12   0     5.9102     6.0000     0.0898     3.9728     3.9727     0.0001
 13   0     7.3430     7.0000    -0.3430     3.1923     3.1879     0.0044
 14   0     5.9129     6.0000     0.0871     3.9739     3.9738     0.0001
 15   0     5.9793     6.0000     0.0207     3.7331     3.7330     0.0001
 16   0     5.9129     6.0000     0.0871     3.9718     3.9717     0.0001
 17   0     6.0428     6.0000    -0.0428     3.7778     3.7778     0.0000
 18   0     6.0431     6.0000    -0.0431     3.7775     3.7775     0.0000
 19   0     5.9131     6.0000     0.0869     3.9729     3.9728     0.0001
 20   0     7.3451     7.0000    -0.3451     3.1883     3.1841     0.0042
 21   0     5.9807     6.0000     0.0193     3.7339     3.7338     0.0001
 22   0     5.9126     6.0000     0.0874     3.9739     3.9738     0.0001
 23   0     6.0430     6.0000    -0.0430     3.7767     3.7767     0.0000
 24   0     6.0431     6.0000    -0.0431     3.7764     3.7764     0.0000
 25   0     5.9117     6.0000     0.0883     3.9727     3.9726     0.0001
 26   0     7.3421     7.0000    -0.3421     3.1920     3.1875     0.0045
 27   0     6.1330     6.0000    -0.1330     3.9006     3.9006     0.0000
 28   0     6.0060     6.0000    -0.0060     3.8434     3.8434     0.0000
 29   0     6.0475     6.0000    -0.0475     3.8316     3.8316     0.0000
 30   0     6.0354     6.0000    -0.0354     3.8062     3.8062     0.0000
 31   0     6.0470     6.0000    -0.0470     3.8311     3.8311     0.0000
 32   0     6.0062     6.0000    -0.0062     3.8439     3.8439     0.0000
 33   0     6.1316     6.0000    -0.1316     3.9000     3.9000     0.0000
 34   0     6.0067     6.0000    -0.0067     3.8437     3.8437     0.0000
 35   0     6.0475     6.0000    -0.0475     3.8314     3.8314     0.0000
 36   0     6.0348     6.0000    -0.0348     3.8059     3.8059     0.0000
 37   0     6.0474     6.0000    -0.0474     3.8315     3.8315     0.0000
 38   0     6.0078     6.0000    -0.0078     3.8442     3.8442     0.0000
 39   0     6.0428     6.0000    -0.0428     3.7769     3.7769     0.0000
 40   0     6.0432     6.0000    -0.0432     3.7772     3.7772     0.0000
 41   0     6.1338     6.0000    -0.1338     3.9018     3.9018     0.0000
 42   0     6.0063     6.0000    -0.0063     3.8433     3.8433     0.0000
 43   0     6.0475     6.0000    -0.0475     3.8316     3.8316     0.0000
 44   0     6.0350     6.0000    -0.0350     3.8063     3.8063     0.0000
 45   0     6.0472     6.0000    -0.0472     3.8309     3.8309     0.0000
 46   0     6.0055     6.0000    -0.0055     3.8428     3.8428     0.0000
 47   0     7.3457     7.0000    -0.3457     3.1877     3.1835     0.0042
 48   0     0.9497     1.0000     0.0503     0.9803     0.9803     0.0000
 49   0     0.9507     1.0000     0.0493     0.9802     0.9802     0.0000
 50   0     0.9599     1.0000     0.0401     0.9913     0.9913     0.0000
 51   0     0.9604     1.0000     0.0396     0.9912     0.9912     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     0.9974     0.9974     0.0000
 56   0    27.4838    28.0000     0.5162     4.1275     2.7425     1.3850
 57   0     0.9511     1.0000     0.0489     0.9969     0.9969     0.0000
 58   0     0.9509     1.0000     0.0491     0.9968     0.9968     0.0000
 59   0     0.9602     1.0000     0.0398     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     0.9606     1.0000     0.0394     0.9913     0.9913     0.0000
 64   0     0.9603     1.0000     0.0397     0.9912     0.9912     0.0000
 65   0     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 66   0     0.9498     1.0000     0.0502     0.9803     0.9803     0.0000
 67   0     0.9505     1.0000     0.0495     0.9801     0.9801     0.0000
 68   0     0.9598     1.0000     0.0402     0.9912     0.9912     0.0000
 69   0     0.9512     1.0000     0.0488     0.9971     0.9971     0.0000
 70   0     0.9513     1.0000     0.0487     0.9970     0.9970     0.0000
 71   0     0.9600     1.0000     0.0400     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     0.9506     1.0000     0.0494     0.9802     0.9802     0.0000
 75   0     0.9606     1.0000     0.0394     0.9913     0.9913     0.0000
 76   0     0.9513     1.0000     0.0487     0.9976     0.9976     0.0000
 77   0     5.8042     6.0000     0.1958     3.2044     3.1993     0.0051
 78   0     7.9749     8.0000     0.0251     2.6226     2.6223     0.0003
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0             6               1            6                1.376670
                0             6               5            6                1.376828
                0             6              48            1                0.991167
                1             6               2            6                1.377289
                1             6              49            1                0.988585
                2             6               3            6                1.374624
                2             6              50            1                0.992697
                3             6               4            6                1.374349
                3             6               6            6                0.986502
                4             6               5            6                1.377601
                4             6              51            1                0.992595
                5             6              52            1                0.988339
                6             6               7            6                1.313592
                6             6              25            6                1.311110
                7             6               8            6                1.151189
                7             6              47            7                1.288115
                8             6               9            6                1.539573
                8             6              76            1                0.987963
                9             6              10            6                1.151176
                9             6              53            1                0.987889
               10             6              11            6                1.313273
               10             6              47            7                1.287977
               11             6              12            6                1.312688
               11             6              41            6                0.986346
               12             6              13            7                1.291888
               12             6              40            6                1.148976
               13             7              14            6                1.292961
               13             7              56           28                0.471245
               14             6              15            6                1.311859
               14             6              39            6                1.149059
               15             6              16            6                1.312747
               15             6              33            6                0.986421
               16             6              17            6                1.150694
               16             6              20            7                1.289106
               17             6              18            6                1.540596
               17             6              54            1                0.987761
               18             6              19            6                1.150711
               18             6              55            1                0.987802
               19             6              20            7                1.289218
               19             6              21            6                1.313853
               20             7              56           28                0.476808
               21             6              22            6                1.312025
               21             6              27            6                0.986270
               22             6              23            6                1.149330
               22             6              26            7                1.292450
               23             6              24            6                1.542548
               23             6              57            1                0.987896
               24             6              25            6                1.148966
               24             6              58            1                0.987690
               25             6              26            7                1.292718
               26             7              56           28                0.470839
               27             6              28            6                1.374557
               27             6              32            6                1.375160
               28             6              29            6                1.377122
               28             6              59            1                0.993047
               29             6              30            6                1.377054
               29             6              60            1                0.988431
               30             6              31            6                1.376712
               30             6              61            1                0.991214
               31             6              32            6                1.377481
               31             6              62            1                0.988368
               32             6              63            1                0.992609
               33             6              34            6                1.374722
               33             6              38            6                1.374482
               34             6              35            6                1.377289
               34             6              64            1                0.992592
               35             6              36            6                1.376970
               35             6              65            1                0.988473
               36             6              37            6                1.376525
               36             6              66            1                0.991201
               37             6              38            6                1.377534
               37             6              67            1                0.988436
               38             6              68            1                0.992828
               39             6              40            6                1.543018
               39             6              69            1                0.987730
               40             6              70            1                0.987705
               41             6              42            6                1.375099
               41             6              46            6                1.375277
               42             6              43            6                1.377206
               42             6              71            1                0.992815
               43             6              44            6                1.376913
               43             6              72            1                0.988557
               44             6              45            6                1.377096
               44             6              73            1                0.991043
               45             6              46            6                1.376660
               45             6              74            1                0.988467
               46             6              75            1                0.992608
               47             7              56           28                0.477872
               56            28              77            6                0.581372
               77             6              78            8                2.586612
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.1244986450
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 1
   prop. index: 1
       Filename                          : /scratch/jalbertsma/NiTPP-HS-CO-NUMFREQ/NiTPP-HS-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) :        1.9174519136
        Electronic Contribution:
                  0    
      0       0.472617
      1       0.087584
      2       4.475289
        Nuclear Contribution:
                  0    
      0      -0.399573
      1      -0.090027
      2      -3.724469
        Total Dipole moment:
                  0    
      0       0.073044
      1      -0.002443
      2       0.750820
# -----------------------------------------------------------
$ 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:    -3530.3208938477
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 2
   prop. index: 1
   Number of Alpha Electrons                181.9998860045 
   Number of Beta  Electrons                179.9998869335 
   Total number of  Electrons               361.9997729380 
   Exchange energy                         -253.7709009432 
   Correlation energy                       -12.6159704925 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -266.3868714357 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3530.3208938477 
# -----------------------------------------------------------
$ 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:               4381
     Surface Area:        2236.8103451993
     Dielectric Energy:     -0.0316777730
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 2
   prop. index: 1
        Van der Waals Correction:       -0.1244986450
# -----------------------------------------------------------
$ 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                :          3.0000000000
        Electronic Energy (Hartree)    :      -3530.4453924928
        Translational Energy (Hartree) :          0.0014162714
        Rotational Energy (Hartree)    :          0.0014162714
        Vibrational Energy (Hartree)   :          0.0363937966
        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      14.614382
      7      19.182745
      8      19.913810
      9      29.860414
     10      40.259917
     11      46.352004
     12      46.884529
     13      53.162264
     14      54.638042
     15      59.371424
     16      61.006421
     17      69.746359
     18      75.698675
     19      86.020422
     20      98.632784
     21     104.206483
     22     111.085667
     23     121.172426
     24     149.285993
     25     158.751149
     26     198.781089
     27     202.016728
     28     203.756080
     29     206.250188
     30     213.129059
     31     224.607670
     32     225.028923
     33     233.697686
     34     240.450074
     35     245.523276
     36     254.029168
     37     265.769163
     38     272.507057
     39     291.153806
     40     298.136447
     41     302.797812
     42     304.722193
     43     317.087289
     44     323.921515
     45     332.347420
     46     336.809078
     47     347.608521
     48     389.983534
     49     410.689765
     50     413.193960
     51     415.802421
     52     420.583168
     53     421.629068
     54     422.291533
     55     422.794991
     56     453.480577
     57     453.816231
     58     457.124546
     59     465.885924
     60     511.933476
     61     536.219350
     62     538.133844
     63     559.350178
     64     581.684387
     65     581.726578
     66     582.525786
     67     587.589068
     68     630.396405
     69     630.529656
     70     632.350805
     71     633.734104
     72     650.664448
     73     676.676018
     74     677.036879
     75     693.452418
     76     696.597669
     77     702.391764
     78     705.341632
     79     712.440566
     80     727.623063
     81     742.236333
     82     743.922012
     83     745.651341
     84     761.126257
     85     762.808310
     86     770.393277
     87     775.981069
     88     786.145423
     89     792.033750
     90     797.751103
     91     804.774350
     92     841.569725
     93     846.103609
     94     848.969935
     95     849.878470
     96     851.158413
     97     855.776939
     98     858.023902
     99     872.622653
    100     873.977338
    101     874.186654
    102     874.322694
    103     874.674265
    104     892.009874
    105     905.515503
    106     905.847999
    107     914.758113
    108     958.968779
    109     969.407556
    110     971.161753
    111     971.785129
    112     981.129180
    113     982.256441
    114     983.399763
    115     984.476253
    116     1012.726673
    117     1013.907863
    118     1014.160035
    119     1014.368748
    120     1014.459198
    121     1014.736536
    122     1014.928096
    123     1015.972155
    124     1035.093694
    125     1035.759608
    126     1037.486515
    127     1039.625204
    128     1041.001114
    129     1049.035764
    130     1049.199505
    131     1049.797508
    132     1051.991334
    133     1052.608981
    134     1053.826813
    135     1055.709751
    136     1061.677079
    137     1065.488431
    138     1067.296638
    139     1073.642742
    140     1074.129181
    141     1075.866061
    142     1080.828782
    143     1087.745515
    144     1099.420790
    145     1100.834582
    146     1102.437114
    147     1104.311291
    148     1154.471600
    149     1158.125948
    150     1164.662286
    151     1171.642970
    152     1175.805691
    153     1177.405951
    154     1177.782822
    155     1186.279173
    156     1200.358139
    157     1247.319487
    158     1247.456764
    159     1292.139718
    160     1302.202667
    161     1302.629217
    162     1304.609249
    163     1318.111698
    164     1318.559460
    165     1321.317006
    166     1326.579265
    167     1337.615180
    168     1360.861050
    169     1362.315553
    170     1370.784186
    171     1382.779870
    172     1385.207918
    173     1386.029257
    174     1388.286691
    175     1389.894875
    176     1406.128895
    177     1406.929243
    178     1420.115409
    179     1428.097136
    180     1475.502106
    181     1476.658400
    182     1478.397677
    183     1481.538753
    184     1502.301894
    185     1502.871326
    186     1520.123750
    187     1526.302052
    188     1533.083306
    189     1535.216674
    190     1549.358771
    191     1553.390785
    192     1572.886732
    193     1584.899344
    194     1586.417938
    195     1594.518495
    196     1607.534976
    197     1607.860584
    198     1632.880609
    199     1647.063070
    200     1656.121217
    201     1656.604326
    202     1657.643785
    203     1661.051156
    204     1683.101002
    205     1683.306182
    206     1683.530612
    207     1683.872957
    208     2276.821806
    209     3206.725818
    210     3207.336488
    211     3207.418090
    212     3208.427937
    213     3211.337112
    214     3212.082798
    215     3212.411265
    216     3213.414124
    217     3218.663907
    218     3219.000756
    219     3219.115251
    220     3219.135604
    221     3224.368278
    222     3224.485685
    223     3224.700360
    224     3226.170361
    225     3232.773682
    226     3232.987871
    227     3233.066418
    228     3234.735900
    229     3273.492868
    230     3273.756267
    231     3274.055355
    232     3274.209227
    233     3289.933419
    234     3290.250608
    235     3290.455917
    236     3290.719842
        Zero Point Energy (Hartree)    :          0.6113898495
        Inner Energy (Hartree)         :      -3529.7947763039
        Enthalpy (Hartree)             :      -3529.7938320948
        Electronic entropy             :          0.0010372888
        Rotational entropy             :          0.0186770573
        Vibrational entropy            :          0.0645046502
        Translational entropy          :          0.0186770573
        Entropy                        :          0.1058450540
        Gibbs Energy (Hartree)         :      -3529.8996771489
        Is Linear                      :                 false
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     1 
    Coordinates:
               0 C     -1.351911056725   -0.142554287468    0.213312325347
               1 C     -0.824476579846    0.487983715085   -0.913821857193
               2 C      0.555631948419    0.597113417327   -1.074410686111
               3 C      1.430395849033    0.074108918720   -0.111559634269
               4 C      0.889725523639   -0.558358988670    1.017002361060
               5 C     -0.490417849528   -0.663773658454    1.178979076372
               6 C      2.904256860168    0.178038723040   -0.286666962933
               7 C      3.479305101152    1.459249093492   -0.305219998234
               8 C      2.737076171445    2.680015323389   -0.102052629149
               9 C      3.629385463407    3.703650769729   -0.206395266646
              10 C      4.916809790228    3.107684564898   -0.471049172329
              11 C      6.099922022539    3.842768565453   -0.649167169798
              12 C      7.367553565634    3.269236244729   -0.838037829127
              13 N      7.660235037620    1.934620832516   -0.805586711620
              14 C      9.007095510460    1.822469790992   -1.009893455079
              15 C      9.743887134142    0.627311056984   -1.034476422344
              16 C      9.178611230460   -0.654083260768   -0.930699003288
              17 C      9.947065051708   -1.875396140449   -0.898834718075
              18 C      9.053512952191   -2.898958623953   -0.806081562322
              19 C      7.739648164306   -2.302680284063   -0.780866683007
              20 N      7.844271592777   -0.940852801738   -0.848278247895
              21 C      6.545579159273   -3.036770370177   -0.699327892361
              22 C      5.267180341628   -2.462001374799   -0.616173962772
              23 C      4.039507290997   -3.221050661062   -0.632440807900
              24 C      3.022056153810   -2.323279377602   -0.517529861640
              25 C      3.628796950976   -1.016217658059   -0.430508884547
              26 N      4.987786809163   -1.127375492118   -0.521345863352
              27 C      6.638224715656   -4.522168322360   -0.706747296447
              28 C      7.124453290151   -5.202963668122   -1.831773739174
              29 C      7.208397933746   -6.594194238801   -1.837780184964
              30 C      6.811640288569   -7.325703337860   -0.718012732274
              31 C      6.327497846018   -6.657934161427    0.407121356467
              32 C      6.238999996137   -5.266984893354    0.411976151893
              33 C     11.220213979044    0.725623403117   -1.193968465724
              34 C     12.005748728368    1.341054539570   -0.209323588277
              35 C     13.388689251195    1.430465277831   -0.358020077127
              36 C     14.006889195888    0.909901337770   -1.495031502702
              37 C     13.234127291099    0.298235824547   -2.482404805248
              38 C     11.851646094185    0.205108583997   -2.332506349233
              39 C      9.582187572277    3.129606559527   -1.220880543368
              40 C      8.564122709927    4.027889110192   -1.114349843524
              41 C      6.003563520923    5.327898244788   -0.647140810951
              42 C      5.287284693093    5.996885220263   -1.649777943145
              43 C      5.200352636807    7.387866723991   -1.651705492159
              44 C      5.824763676917    8.130203007932   -0.649016019571
              45 C      6.538432736859    7.474214032691    0.354307155249
              46 C      6.629870944994    6.083361842646    0.354054508465
              47 N      4.799621382876    1.746214765191   -0.517608636265
              48 H     -2.434024940746   -0.227942933979    0.339104793641
              49 H     -1.491993370938    0.894627395554   -1.677540324989
              50 H      0.965702777589    1.084267580613   -1.962404184329
              51 H      1.561696431594   -0.964796732111    1.776943175530
              52 H     -0.894760464580   -1.155249909214    2.067331543352
              53 H      3.434231780459    4.768272640445   -0.099644996694
              54 H     11.032038183479   -1.942616039411   -0.930524472598
              55 H      9.267504031366   -3.963715234835   -0.747965270127
              56 Ni     6.346696594847    0.403153154249   -0.454127866842
              57 H      3.964573837686   -4.301089456973   -0.737157086392
              58 H      1.953753172977   -2.527068281441   -0.511392096535
              59 H      7.430802268330   -4.632819301168   -2.712204165203
              60 H      7.583483936801   -7.110015467857   -2.725138020776
              61 H      6.879211374700   -8.416316450397   -0.722406842740
              62 H      6.018420933730   -7.223109948889    1.289890263156
              63 H      5.864235022624   -4.745984432128    1.296443664242
              64 H     11.524973253692    1.743996520109    0.685443983627
              65 H     13.987281051111    1.906961137133    0.422254271622
              66 H     15.091026271611    0.980823594845   -1.611871157275
              67 H     13.709804755939   -0.107444951275   -3.378707433258
              68 H     11.248010522876   -0.269295766371   -3.110138096252
              69 H     10.627594613553    3.333163987686   -1.441728594596
              70 H      8.615956101415    5.107996349533   -1.230894951331
              71 H      4.802327788153    5.416780268613   -2.438749623408
              72 H      4.643678072816    7.894637089987   -2.443848247362
              73 H      5.755043124337    9.220710483013   -0.649593340125
              74 H      7.026465925569    8.048836514248    1.145400427540
              75 H      7.185842900177    5.571220252558    1.143168605111
              76 H      1.671616380410    2.746292397448    0.105943001647
              77 C      6.555530829767    0.407116185006    1.540872579652
              78 O      6.670139164849    0.414443465906    2.660094839000
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    79 
    Geometry Index:     2 
    Coordinates:
               0 C     -1.351911056725   -0.142554287468    0.213312325347
               1 C     -0.824476579846    0.487983715085   -0.913821857193
               2 C      0.555631948419    0.597113417327   -1.074410686111
               3 C      1.430395849033    0.074108918720   -0.111559634269
               4 C      0.889725523639   -0.558358988670    1.017002361060
               5 C     -0.490417849528   -0.663773658454    1.178979076372
               6 C      2.904256860168    0.178038723040   -0.286666962933
               7 C      3.479305101152    1.459249093492   -0.305219998234
               8 C      2.737076171445    2.680015323389   -0.102052629149
               9 C      3.629385463407    3.703650769729   -0.206395266646
              10 C      4.916809790228    3.107684564898   -0.471049172329
              11 C      6.099922022539    3.842768565453   -0.649167169798
              12 C      7.367553565634    3.269236244729   -0.838037829127
              13 N      7.660235037620    1.934620832516   -0.805586711620
              14 C      9.007095510460    1.822469790992   -1.009893455079
              15 C      9.743887134142    0.627311056984   -1.034476422344
              16 C      9.178611230460   -0.654083260768   -0.930699003288
              17 C      9.947065051708   -1.875396140449   -0.898834718075
              18 C      9.053512952191   -2.898958623953   -0.806081562322
              19 C      7.739648164306   -2.302680284063   -0.780866683007
              20 N      7.844271592777   -0.940852801738   -0.848278247895
              21 C      6.545579159273   -3.036770370177   -0.699327892361
              22 C      5.267180341628   -2.462001374799   -0.616173962772
              23 C      4.039507290997   -3.221050661062   -0.632440807900
              24 C      3.022056153810   -2.323279377602   -0.517529861640
              25 C      3.628796950976   -1.016217658059   -0.430508884547
              26 N      4.987786809163   -1.127375492118   -0.521345863352
              27 C      6.638224715656   -4.522168322360   -0.706747296447
              28 C      7.124453290151   -5.202963668122   -1.831773739174
              29 C      7.208397933746   -6.594194238801   -1.837780184964
              30 C      6.811640288569   -7.325703337860   -0.718012732274
              31 C      6.327497846018   -6.657934161427    0.407121356467
              32 C      6.238999996137   -5.266984893354    0.411976151893
              33 C     11.220213979044    0.725623403117   -1.193968465724
              34 C     12.005748728368    1.341054539570   -0.209323588277
              35 C     13.388689251195    1.430465277831   -0.358020077127
              36 C     14.006889195888    0.909901337770   -1.495031502702
              37 C     13.234127291099    0.298235824547   -2.482404805248
              38 C     11.851646094185    0.205108583997   -2.332506349233
              39 C      9.582187572277    3.129606559527   -1.220880543368
              40 C      8.564122709927    4.027889110192   -1.114349843524
              41 C      6.003563520923    5.327898244788   -0.647140810951
              42 C      5.287284693093    5.996885220263   -1.649777943145
              43 C      5.200352636807    7.387866723991   -1.651705492159
              44 C      5.824763676917    8.130203007932   -0.649016019571
              45 C      6.538432736859    7.474214032691    0.354307155249
              46 C      6.629870944994    6.083361842646    0.354054508465
              47 N      4.799621382876    1.746214765191   -0.517608636265
              48 H     -2.434024940746   -0.227942933979    0.339104793641
              49 H     -1.491993370938    0.894627395554   -1.677540324989
              50 H      0.965702777589    1.084267580613   -1.962404184329
              51 H      1.561696431594   -0.964796732111    1.776943175530
              52 H     -0.894760464580   -1.155249909214    2.067331543352
              53 H      3.434231780459    4.768272640445   -0.099644996694
              54 H     11.032038183479   -1.942616039411   -0.930524472598
              55 H      9.267504031366   -3.963715234835   -0.747965270127
              56 Ni     6.346696594847    0.403153154249   -0.454127866842
              57 H      3.964573837686   -4.301089456973   -0.737157086392
              58 H      1.953753172977   -2.527068281441   -0.511392096535
              59 H      7.430802268330   -4.632819301168   -2.712204165203
              60 H      7.583483936801   -7.110015467857   -2.725138020776
              61 H      6.879211374700   -8.416316450397   -0.722406842740
              62 H      6.018420933730   -7.223109948889    1.289890263156
              63 H      5.864235022624   -4.745984432128    1.296443664242
              64 H     11.524973253692    1.743996520109    0.685443983627
              65 H     13.987281051111    1.906961137133    0.422254271622
              66 H     15.091026271611    0.980823594845   -1.611871157275
              67 H     13.709804755939   -0.107444951275   -3.378707433258
              68 H     11.248010522876   -0.269295766371   -3.110138096252
              69 H     10.627594613553    3.333163987686   -1.441728594596
              70 H      8.615956101415    5.107996349533   -1.230894951331
              71 H      4.802327788153    5.416780268613   -2.438749623408
              72 H      4.643678072816    7.894637089987   -2.443848247362
              73 H      5.755043124337    9.220710483013   -0.649593340125
              74 H      7.026465925569    8.048836514248    1.145400427540
              75 H      7.185842900177    5.571220252558    1.143168605111
              76 H      1.671616380410    2.746292397448    0.105943001647
              77 C      6.555530829767    0.407116185006    1.540872579652
              78 O      6.670139164849    0.414443465906    2.660094839000
