-------------------------------------------------------------
----------------------- !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:    -3416.9885101944
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                173.9998834836 
   Number of Beta  Electrons                173.9998834836 
   Total number of  Electrons               347.9997669672 
   Exchange energy                         -243.7206584912 
   Correlation energy                       -12.1454030536 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.8660615448 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3416.9885101944 
# -----------------------------------------------------------
$ 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:        2154.8953913110
     Dielectric Energy:     -0.0310737580
# -----------------------------------------------------------
$ 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     6.0345     6.0000    -0.0345     3.8065     3.8065    -0.0000
  1   0     6.0470     6.0000    -0.0470     3.8322     3.8322    -0.0000
  2   0     6.0057     6.0000    -0.0057     3.8439     3.8439    -0.0000
  3   0     6.1261     6.0000    -0.1261     3.9062     3.9062    -0.0000
  4   0     6.0073     6.0000    -0.0073     3.8450     3.8450    -0.0000
  5   0     6.0466     6.0000    -0.0466     3.8323     3.8323    -0.0000
  6   0     5.9934     6.0000     0.0066     3.7771     3.7771    -0.0000
  7   0     5.9076     6.0000     0.0924     3.9577     3.9577    -0.0000
  8   0     6.0364     6.0000    -0.0364     3.7871     3.7871    -0.0000
  9   0     6.0362     6.0000    -0.0362     3.7868     3.7868     0.0000
 10   0     5.9063     6.0000     0.0937     3.9573     3.9573    -0.0000
 11   0     5.9955     6.0000     0.0045     3.7785     3.7785    -0.0000
 12   0     5.9044     6.0000     0.0956     3.9574     3.9574     0.0000
 13   0     7.3530     7.0000    -0.3530     3.2345     3.2345    -0.0000
 14   0     5.9066     6.0000     0.0934     3.9579     3.9579     0.0000
 15   0     5.9941     6.0000     0.0059     3.7772     3.7772     0.0000
 16   0     5.9065     6.0000     0.0935     3.9570     3.9570    -0.0000
 17   0     6.0360     6.0000    -0.0360     3.7873     3.7873    -0.0000
 18   0     6.0363     6.0000    -0.0363     3.7870     3.7870    -0.0000
 19   0     5.9068     6.0000     0.0932     3.9581     3.9581    -0.0000
 20   0     7.3554     7.0000    -0.3554     3.2245     3.2245    -0.0000
 21   0     5.9950     6.0000     0.0050     3.7777     3.7777     0.0000
 22   0     5.9068     6.0000     0.0932     3.9581     3.9581    -0.0000
 23   0     6.0358     6.0000    -0.0358     3.7868     3.7868     0.0000
 24   0     6.0359     6.0000    -0.0359     3.7864     3.7864     0.0000
 25   0     5.9061     6.0000     0.0939     3.9574     3.9574    -0.0000
 26   0     7.3516     7.0000    -0.3516     3.2351     3.2351    -0.0000
 27   0     6.1289     6.0000    -0.1289     3.9075     3.9075    -0.0000
 28   0     6.0051     6.0000    -0.0051     3.8432     3.8432     0.0000
 29   0     6.0466     6.0000    -0.0466     3.8320     3.8320     0.0000
 30   0     6.0346     6.0000    -0.0346     3.8066     3.8066     0.0000
 31   0     6.0466     6.0000    -0.0466     3.8319     3.8319    -0.0000
 32   0     6.0053     6.0000    -0.0053     3.8443     3.8443    -0.0000
 33   0     6.1276     6.0000    -0.1276     3.9069     3.9069    -0.0000
 34   0     6.0058     6.0000    -0.0058     3.8442     3.8442    -0.0000
 35   0     6.0471     6.0000    -0.0471     3.8322     3.8322    -0.0000
 36   0     6.0340     6.0000    -0.0340     3.8063     3.8063    -0.0000
 37   0     6.0466     6.0000    -0.0466     3.8320     3.8320    -0.0000
 38   0     6.0069     6.0000    -0.0069     3.8440     3.8440    -0.0000
 39   0     6.0356     6.0000    -0.0356     3.7869     3.7869     0.0000
 40   0     6.0359     6.0000    -0.0359     3.7872     3.7872    -0.0000
 41   0     6.1299     6.0000    -0.1299     3.9088     3.9088     0.0000
 42   0     6.0053     6.0000    -0.0053     3.8430     3.8430     0.0000
 43   0     6.0467     6.0000    -0.0467     3.8321     3.8321     0.0000
 44   0     6.0343     6.0000    -0.0343     3.8067     3.8067     0.0000
 45   0     6.0468     6.0000    -0.0468     3.8316     3.8316     0.0000
 46   0     6.0046     6.0000    -0.0046     3.8432     3.8432     0.0000
 47   0     7.3558     7.0000    -0.3558     3.2237     3.2237    -0.0000
 48   0     0.9491     1.0000     0.0509     0.9803     0.9803    -0.0000
 49   0     0.9501     1.0000     0.0499     0.9802     0.9802    -0.0000
 50   0     0.9586     1.0000     0.0414     0.9910     0.9910    -0.0000
 51   0     0.9589     1.0000     0.0411     0.9909     0.9909    -0.0000
 52   0     0.9500     1.0000     0.0500     0.9802     0.9802     0.0000
 53   0     0.9464     1.0000     0.0536     0.9968     0.9968     0.0000
 54   0     0.9465     1.0000     0.0535     0.9970     0.9970    -0.0000
 55   0     0.9467     1.0000     0.0533     0.9970     0.9970    -0.0000
 56   0    27.3597    28.0000     0.6403     2.5317     2.5317     0.0000
 57   0     0.9461     1.0000     0.0539     0.9965     0.9965     0.0000
 58   0     0.9459     1.0000     0.0541     0.9964     0.9964     0.0000
 59   0     0.9589     1.0000     0.0411     0.9910     0.9910     0.0000
 60   0     0.9500     1.0000     0.0500     0.9802     0.9802    -0.0000
 61   0     0.9491     1.0000     0.0509     0.9803     0.9803     0.0000
 62   0     0.9500     1.0000     0.0500     0.9802     0.9802     0.0000
 63   0     0.9590     1.0000     0.0410     0.9910     0.9910    -0.0000
 64   0     0.9588     1.0000     0.0412     0.9909     0.9909     0.0000
 65   0     0.9500     1.0000     0.0500     0.9802     0.9802    -0.0000
 66   0     0.9491     1.0000     0.0509     0.9803     0.9803    -0.0000
 67   0     0.9499     1.0000     0.0501     0.9802     0.9802    -0.0000
 68   0     0.9586     1.0000     0.0414     0.9909     0.9909     0.0000
 69   0     0.9462     1.0000     0.0538     0.9966     0.9966     0.0000
 70   0     0.9464     1.0000     0.0536     0.9966     0.9966     0.0000
 71   0     0.9588     1.0000     0.0412     0.9910     0.9910     0.0000
 72   0     0.9499     1.0000     0.0501     0.9802     0.9802     0.0000
 73   0     0.9490     1.0000     0.0510     0.9802     0.9802     0.0000
 74   0     0.9500     1.0000     0.0500     0.9802     0.9802     0.0000
 75   0     0.9591     1.0000     0.0409     0.9910     0.9910     0.0000
 76   0     0.9464     1.0000     0.0536     0.9972     0.9972    -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                1.376577
                0             6               5            6                1.376910
                0             6              48            1                0.991113
                1             6               2            6                1.378137
                1             6              49            1                0.988651
                2             6               3            6                1.374150
                2             6              50            1                0.992530
                3             6               4            6                1.374428
                3             6               6            6                0.991535
                4             6               5            6                1.378347
                4             6              51            1                0.992746
                5             6              52            1                0.988430
                6             6               7            6                1.318186
                6             6              25            6                1.314895
                7             6               8            6                1.161343
                7             6              47            7                1.258830
                8             6               9            6                1.535660
                8             6              76            1                0.988678
                9             6              10            6                1.161355
                9             6              53            1                0.988600
               10             6              11            6                1.317934
               10             6              47            7                1.258466
               11             6              12            6                1.316615
               11             6              41            6                0.991351
               12             6              13            7                1.261668
               12             6              40            6                1.160049
               13             7              14            6                1.262683
               13             7              56           28                0.562544
               14             6              15            6                1.315793
               14             6              39            6                1.159989
               15             6              16            6                1.317423
               15             6              33            6                0.991503
               16             6              17            6                1.160946
               16             6              20            7                1.259322
               17             6              18            6                1.536590
               17             6              54            1                0.988463
               18             6              19            6                1.160875
               18             6              55            1                0.988516
               19             6              20            7                1.259583
               19             6              21            6                1.318513
               20             7              56           28                0.561614
               21             6              22            6                1.315814
               21             6              27            6                0.991361
               22             6              23            6                1.160421
               22             6              26            7                1.262410
               23             6              24            6                1.537486
               23             6              57            1                0.988652
               24             6              25            6                1.160006
               24             6              58            1                0.988481
               25             6              26            7                1.262762
               26             7              56           28                0.562548
               27             6              28            6                1.374094
               27             6              32            6                1.375184
               28             6              29            6                1.377970
               28             6              59            1                0.992879
               29             6              30            6                1.376950
               29             6              60            1                0.988502
               30             6              31            6                1.376812
               30             6              61            1                0.991159
               31             6              32            6                1.378218
               31             6              62            1                0.988461
               32             6              63            1                0.992746
               33             6              34            6                1.374810
               33             6              38            6                1.373972
               34             6              35            6                1.378033
               34             6              64            1                0.992720
               35             6              36            6                1.377062
               35             6              65            1                0.988562
               36             6              37            6                1.376424
               36             6              66            1                0.991146
               37             6              38            6                1.378387
               37             6              67            1                0.988502
               38             6              68            1                0.992661
               39             6              40            6                1.537999
               39             6              69            1                0.988509
               40             6              70            1                0.988451
               41             6              42            6                1.374627
               41             6              46            6                1.375356
               42             6              43            6                1.378043
               42             6              71            1                0.992649
               43             6              44            6                1.376821
               43             6              72            1                0.988628
               44             6              45            6                1.377189
               44             6              73            1                0.990988
               45             6              46            6                1.377394
               45             6              74            1                0.988559
               46             6              75            1                0.992733
               47             7              56           28                0.562485
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.1197021537
# -----------------------------------------------------------
$ 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:    -3416.9947814587
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 2
   prop. index: 1
   Number of Alpha Electrons                173.9998789061 
   Number of Beta  Electrons                173.9998789061 
   Total number of  Electrons               347.9997578122 
   Exchange energy                         -243.7554373570 
   Correlation energy                       -12.1508083829 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9062457398 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3416.9947814587 
# -----------------------------------------------------------
$ 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:               4244
     Surface Area:        2148.7915188362
     Dielectric Energy:     -0.0308623260
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 2
   prop. index: 1
        Van der Waals Correction:       -0.1198953603
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 3
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 3
   prop. index: 1
        SCF Energy:    -3417.0017110263
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 3
   prop. index: 1
   Number of Alpha Electrons                173.9998563267 
   Number of Beta  Electrons                173.9998563267 
   Total number of  Electrons               347.9997126535 
   Exchange energy                         -243.7975600961 
   Correlation energy                       -12.1587721182 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9563322143 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0017110263 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 3
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4234
     Surface Area:        2140.6209248043
     Dielectric Energy:     -0.0307615799
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 3
   prop. index: 1
        Van der Waals Correction:       -0.1201117270
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 4
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 4
   prop. index: 1
        SCF Energy:    -3417.0037247908
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 4
   prop. index: 1
   Number of Alpha Electrons                173.9999161014 
   Number of Beta  Electrons                173.9999161014 
   Total number of  Electrons               347.9998322029 
   Exchange energy                         -243.8100717567 
   Correlation energy                       -12.1621535796 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9722253363 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0037247908 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 4
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4237
     Surface Area:        2139.5554233466
     Dielectric Energy:     -0.0307572851
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 4
   prop. index: 1
        Van der Waals Correction:       -0.1201057645
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 5
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 5
   prop. index: 1
        SCF Energy:    -3417.0041925661
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 5
   prop. index: 1
   Number of Alpha Electrons                173.9999666391 
   Number of Beta  Electrons                173.9999666391 
   Total number of  Electrons               347.9999332782 
   Exchange energy                         -243.8020564246 
   Correlation energy                       -12.1613114501 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9633678747 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0041925661 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 5
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4237
     Surface Area:        2141.5002086997
     Dielectric Energy:     -0.0307668745
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 5
   prop. index: 1
        Van der Waals Correction:       -0.1200612860
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 6
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 6
   prop. index: 1
        SCF Energy:    -3417.0043859109
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 6
   prop. index: 1
   Number of Alpha Electrons                173.9999780624 
   Number of Beta  Electrons                173.9999780624 
   Total number of  Electrons               347.9999561249 
   Exchange energy                         -243.7973786072 
   Correlation energy                       -12.1606514767 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9580300839 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0043859109 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 6
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4235
     Surface Area:        2142.5357856307
     Dielectric Energy:     -0.0307624318
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 6
   prop. index: 1
        Van der Waals Correction:       -0.1200517038
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 7
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 7
   prop. index: 1
        SCF Energy:    -3417.0045549446
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 7
   prop. index: 1
   Number of Alpha Electrons                173.9999948284 
   Number of Beta  Electrons                173.9999948284 
   Total number of  Electrons               347.9999896569 
   Exchange energy                         -243.7929004417 
   Correlation energy                       -12.1598852625 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9527857042 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0045549446 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 7
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4228
     Surface Area:        2143.7234008525
     Dielectric Energy:     -0.0307362043
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 7
   prop. index: 1
        Van der Waals Correction:       -0.1200617283
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 8
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 8
   prop. index: 1
        SCF Energy:    -3417.0045873392
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 8
   prop. index: 1
   Number of Alpha Electrons                173.9999991168 
   Number of Beta  Electrons                173.9999991168 
   Total number of  Electrons               347.9999982336 
   Exchange energy                         -243.7927666316 
   Correlation energy                       -12.1598630991 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9526297307 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0045873392 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 8
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4225
     Surface Area:        2143.9838715553
     Dielectric Energy:     -0.0307351467
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 8
   prop. index: 1
        Van der Waals Correction:       -0.1200762492
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 9
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 9
   prop. index: 1
        SCF Energy:    -3417.0046794068
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 9
   prop. index: 1
   Number of Alpha Electrons                174.0000054582 
   Number of Beta  Electrons                174.0000054582 
   Total number of  Electrons               348.0000109164 
   Exchange energy                         -243.7929901630 
   Correlation energy                       -12.1600927061 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9530828690 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0046794068 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 9
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4235
     Surface Area:        2145.1832442252
     Dielectric Energy:     -0.0307807915
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 9
   prop. index: 1
        Van der Waals Correction:       -0.1201560115
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 10
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 10
   prop. index: 1
        SCF Energy:    -3417.0047305049
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 10
   prop. index: 1
   Number of Alpha Electrons                174.0000164144 
   Number of Beta  Electrons                174.0000164144 
   Total number of  Electrons               348.0000328287 
   Exchange energy                         -243.7935338779 
   Correlation energy                       -12.1605538359 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9540877138 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0047305049 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 10
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4239
     Surface Area:        2145.3338927461
     Dielectric Energy:     -0.0308676917
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 10
   prop. index: 1
        Van der Waals Correction:       -0.1202225378
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 11
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 11
   prop. index: 1
        SCF Energy:    -3417.0047774052
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 11
   prop. index: 1
   Number of Alpha Electrons                174.0000167426 
   Number of Beta  Electrons                174.0000167426 
   Total number of  Electrons               348.0000334852 
   Exchange energy                         -243.7944908743 
   Correlation energy                       -12.1610923651 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9555832394 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0047774052 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 11
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4231
     Surface Area:        2144.5924627165
     Dielectric Energy:     -0.0309532066
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 11
   prop. index: 1
        Van der Waals Correction:       -0.1202565796
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 12
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 12
   prop. index: 1
        SCF Energy:    -3417.0048041003
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 12
   prop. index: 1
   Number of Alpha Electrons                174.0000077399 
   Number of Beta  Electrons                174.0000077399 
   Total number of  Electrons               348.0000154798 
   Exchange energy                         -243.7941919508 
   Correlation energy                       -12.1611347033 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9553266541 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0048041003 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 12
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4230
     Surface Area:        2144.2603802850
     Dielectric Energy:     -0.0309752517
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 12
   prop. index: 1
        Van der Waals Correction:       -0.1202448327
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 13
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 13
   prop. index: 1
        SCF Energy:    -3417.0048158781
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 13
   prop. index: 1
   Number of Alpha Electrons                174.0000029996 
   Number of Beta  Electrons                174.0000029996 
   Total number of  Electrons               348.0000059992 
   Exchange energy                         -243.7930987564 
   Correlation energy                       -12.1610487057 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9541474622 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0048158781 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 13
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4230
     Surface Area:        2144.2297501528
     Dielectric Energy:     -0.0309946151
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 13
   prop. index: 1
        Van der Waals Correction:       -0.1202422918
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 14
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 14
   prop. index: 1
        SCF Energy:    -3417.0048322553
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 14
   prop. index: 1
   Number of Alpha Electrons                173.9999927276 
   Number of Beta  Electrons                173.9999927276 
   Total number of  Electrons               347.9999854552 
   Exchange energy                         -243.7921074796 
   Correlation energy                       -12.1609735268 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9530810064 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0048322553 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 14
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4232
     Surface Area:        2144.0623435925
     Dielectric Energy:     -0.0310144768
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 14
   prop. index: 1
        Van der Waals Correction:       -0.1202400590
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 15
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 15
   prop. index: 1
        SCF Energy:    -3417.0048720662
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 15
   prop. index: 1
   Number of Alpha Electrons                173.9999645016 
   Number of Beta  Electrons                173.9999645016 
   Total number of  Electrons               347.9999290032 
   Exchange energy                         -243.7908111447 
   Correlation energy                       -12.1608777336 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9516888783 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0048720662 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 15
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4238
     Surface Area:        2143.6362886772
     Dielectric Energy:     -0.0310508733
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 15
   prop. index: 1
        Van der Waals Correction:       -0.1202370089
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 16
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 16
   prop. index: 1
        SCF Energy:    -3417.0049779059
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 16
   prop. index: 1
   Number of Alpha Electrons                173.9999290887 
   Number of Beta  Electrons                173.9999290887 
   Total number of  Electrons               347.9998581775 
   Exchange energy                         -243.7884674871 
   Correlation energy                       -12.1606900770 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9491575641 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0049779059 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 16
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4233
     Surface Area:        2143.1148707458
     Dielectric Energy:     -0.0311277240
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 16
   prop. index: 1
        Van der Waals Correction:       -0.1202290882
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 17
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 17
   prop. index: 1
        SCF Energy:    -3417.0050692698
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 17
   prop. index: 1
   Number of Alpha Electrons                173.9999514085 
   Number of Beta  Electrons                173.9999514085 
   Total number of  Electrons               347.9999028170 
   Exchange energy                         -243.7850227702 
   Correlation energy                       -12.1604043228 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9454270931 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050692698 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 17
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4233
     Surface Area:        2143.3878321632
     Dielectric Energy:     -0.0312227630
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 17
   prop. index: 1
        Van der Waals Correction:       -0.1202185928
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 18
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 18
   prop. index: 1
        SCF Energy:    -3417.0050984049
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 18
   prop. index: 1
   Number of Alpha Electrons                173.9999609996 
   Number of Beta  Electrons                173.9999609996 
   Total number of  Electrons               347.9999219993 
   Exchange energy                         -243.7853616615 
   Correlation energy                       -12.1603489721 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9457106336 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050984049 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 18
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4221
     Surface Area:        2143.9475752183
     Dielectric Energy:     -0.0312175048
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 18
   prop. index: 1
        Van der Waals Correction:       -0.1202073039
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 19
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 19
   prop. index: 1
        SCF Energy:    -3417.0050851339
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 19
   prop. index: 1
   Number of Alpha Electrons                173.9999440924 
   Number of Beta  Electrons                173.9999440924 
   Total number of  Electrons               347.9998881849 
   Exchange energy                         -243.7868040207 
   Correlation energy                       -12.1604985826 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9473026032 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050851339 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 19
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4233
     Surface Area:        2143.5659669306
     Dielectric Energy:     -0.0311968461
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 19
   prop. index: 1
        Van der Waals Correction:       -0.1202143808
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 20
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 20
   prop. index: 1
        SCF Energy:    -3417.0050872895
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 20
   prop. index: 1
   Number of Alpha Electrons                173.9999453127 
   Number of Beta  Electrons                173.9999453127 
   Total number of  Electrons               347.9998906253 
   Exchange energy                         -243.7866453383 
   Correlation energy                       -12.1605058264 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9471511648 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050872895 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 20
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4225
     Surface Area:        2143.4731087169
     Dielectric Energy:     -0.0312089128
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 20
   prop. index: 1
        Van der Waals Correction:       -0.1202164794
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 21
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 21
   prop. index: 1
        SCF Energy:    -3417.0050881216
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 21
   prop. index: 1
   Number of Alpha Electrons                173.9999450907 
   Number of Beta  Electrons                173.9999450907 
   Total number of  Electrons               347.9998901813 
   Exchange energy                         -243.7866731582 
   Correlation energy                       -12.1605003981 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9471735563 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050881216 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 21
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4226
     Surface Area:        2143.5027744010
     Dielectric Energy:     -0.0312086902
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 21
   prop. index: 1
        Van der Waals Correction:       -0.1202161871
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 22
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 22
   prop. index: 1
        SCF Energy:    -3417.0050894574
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 22
   prop. index: 1
   Number of Alpha Electrons                173.9999450378 
   Number of Beta  Electrons                173.9999450378 
   Total number of  Electrons               347.9998900757 
   Exchange energy                         -243.7866339925 
   Correlation energy                       -12.1604899302 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9471239227 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050894574 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 22
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4226
     Surface Area:        2143.5651841731
     Dielectric Energy:     -0.0312094897
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 22
   prop. index: 1
        Van der Waals Correction:       -0.1202154745
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 23
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 23
   prop. index: 1
        SCF Energy:    -3417.0050899180
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 23
   prop. index: 1
   Number of Alpha Electrons                173.9999448358 
   Number of Beta  Electrons                173.9999448358 
   Total number of  Electrons               347.9998896715 
   Exchange energy                         -243.7866230774 
   Correlation energy                       -12.1604874715 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9471105489 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050899180 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 23
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4226
     Surface Area:        2143.5880163146
     Dielectric Energy:     -0.0312088560
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 23
   prop. index: 1
        Van der Waals Correction:       -0.1202149323
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 24
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 24
   prop. index: 1
        SCF Energy:    -3417.0050901572
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 24
   prop. index: 1
   Number of Alpha Electrons                173.9999443469 
   Number of Beta  Electrons                173.9999443469 
   Total number of  Electrons               347.9998886937 
   Exchange energy                         -243.7866076286 
   Correlation energy                       -12.1604894589 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9470970875 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050901572 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 24
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4227
     Surface Area:        2143.5928281283
     Dielectric Energy:     -0.0312084946
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 24
   prop. index: 1
        Van der Waals Correction:       -0.1202147725
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 25
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 25
   prop. index: 1
        SCF Energy:    -3417.0050903357
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 25
   prop. index: 1
   Number of Alpha Electrons                173.9999440399 
   Number of Beta  Electrons                173.9999440399 
   Total number of  Electrons               347.9998880799 
   Exchange energy                         -243.7865971451 
   Correlation energy                       -12.1604873568 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9470845019 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050903357 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 25
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4227
     Surface Area:        2143.6111328606
     Dielectric Energy:     -0.0312077564
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 25
   prop. index: 1
        Van der Waals Correction:       -0.1202144265
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 26
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 26
   prop. index: 1
        SCF Energy:    -3417.0050905793
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 26
   prop. index: 1
   Number of Alpha Electrons                173.9999440842 
   Number of Beta  Electrons                173.9999440842 
   Total number of  Electrons               347.9998881683 
   Exchange energy                         -243.7865554690 
   Correlation energy                       -12.1604913011 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9470467701 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050905793 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 26
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4224
     Surface Area:        2143.5793188820
     Dielectric Energy:     -0.0312081654
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 26
   prop. index: 1
        Van der Waals Correction:       -0.1202147447
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 27
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 27
   prop. index: 1
        SCF Energy:    -3417.0050904501
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 27
   prop. index: 1
   Number of Alpha Electrons                173.9999435819 
   Number of Beta  Electrons                173.9999435819 
   Total number of  Electrons               347.9998871638 
   Exchange energy                         -243.7865912925 
   Correlation energy                       -12.1604898625 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9470811550 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050904501 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 27
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4227
     Surface Area:        2143.5960566695
     Dielectric Energy:     -0.0312069773
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 27
   prop. index: 1
        Van der Waals Correction:       -0.1202146015
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 28
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 28
   prop. index: 1
        SCF Energy:    -3417.0050901599
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 28
   prop. index: 1
   Number of Alpha Electrons                173.9999422889 
   Number of Beta  Electrons                173.9999422889 
   Total number of  Electrons               347.9998845779 
   Exchange energy                         -243.7866828255 
   Correlation energy                       -12.1604852121 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9471680376 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050901599 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 28
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4228
     Surface Area:        2143.6463602220
     Dielectric Energy:     -0.0312040117
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 28
   prop. index: 1
        Van der Waals Correction:       -0.1202142458
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 29
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 29
   prop. index: 1
        SCF Energy:    -3417.0050899759
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 29
   prop. index: 1
   Number of Alpha Electrons                173.9999417968 
   Number of Beta  Electrons                173.9999417968 
   Total number of  Electrons               347.9998835937 
   Exchange energy                         -243.7867176370 
   Correlation energy                       -12.1604817071 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9471993442 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050899759 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 29
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4227
     Surface Area:        2143.6828604068
     Dielectric Energy:     -0.0312026441
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 29
   prop. index: 1
        Van der Waals Correction:       -0.1202138850
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 30
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 30
   prop. index: 1
        SCF Energy:    -3417.0050899533
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 30
   prop. index: 1
   Number of Alpha Electrons                173.9999413804 
   Number of Beta  Electrons                173.9999413804 
   Total number of  Electrons               347.9998827609 
   Exchange energy                         -243.7867537240 
   Correlation energy                       -12.1604781860 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9472319100 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050899533 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 30
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4228
     Surface Area:        2143.7174829160
     Dielectric Energy:     -0.0312013953
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 30
   prop. index: 1
        Van der Waals Correction:       -0.1202134894
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 31
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 31
   prop. index: 1
        SCF Energy:    -3417.0050900345
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 31
   prop. index: 1
   Number of Alpha Electrons                173.9999411407 
   Number of Beta  Electrons                173.9999411407 
   Total number of  Electrons               347.9998822815 
   Exchange energy                         -243.7867710146 
   Correlation energy                       -12.1604757409 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9472467555 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050900345 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 31
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4232
     Surface Area:        2143.7450521751
     Dielectric Energy:     -0.0312008735
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 31
   prop. index: 1
        Van der Waals Correction:       -0.1202131928
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 32
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 32
   prop. index: 1
        SCF Energy:    -3417.0050902309
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 32
   prop. index: 1
   Number of Alpha Electrons                173.9999411241 
   Number of Beta  Electrons                173.9999411241 
   Total number of  Electrons               347.9998822481 
   Exchange energy                         -243.7867795538 
   Correlation energy                       -12.1604733002 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9472528540 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050902309 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 32
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4233
     Surface Area:        2143.7621979738
     Dielectric Energy:     -0.0312007262
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 32
   prop. index: 1
        Van der Waals Correction:       -0.1202129147
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 33
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 33
   prop. index: 1
        SCF Energy:    -3417.0050903478
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 33
   prop. index: 1
   Number of Alpha Electrons                173.9999411878 
   Number of Beta  Electrons                173.9999411878 
   Total number of  Electrons               347.9998823756 
   Exchange energy                         -243.7867709480 
   Correlation energy                       -12.1604722952 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9472432433 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050903478 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 33
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4233
     Surface Area:        2143.7681439626
     Dielectric Energy:     -0.0312012881
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 33
   prop. index: 1
        Van der Waals Correction:       -0.1202127979
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 34
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 34
   prop. index: 1
        SCF Energy:    -3417.0050906961
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 34
   prop. index: 1
   Number of Alpha Electrons                173.9999416078 
   Number of Beta  Electrons                173.9999416078 
   Total number of  Electrons               347.9998832157 
   Exchange energy                         -243.7867510052 
   Correlation energy                       -12.1604716621 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9472226673 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050906961 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 34
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4232
     Surface Area:        2143.7559603200
     Dielectric Energy:     -0.0312024188
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 34
   prop. index: 1
        Van der Waals Correction:       -0.1202127422
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 35
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 35
   prop. index: 1
        SCF Energy:    -3417.0050909735
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 35
   prop. index: 1
   Number of Alpha Electrons                173.9999419572 
   Number of Beta  Electrons                173.9999419572 
   Total number of  Electrons               347.9998839144 
   Exchange energy                         -243.7867219413 
   Correlation energy                       -12.1604730247 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9471949660 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050909735 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 35
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4229
     Surface Area:        2143.7290611756
     Dielectric Energy:     -0.0312039177
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 35
   prop. index: 1
        Van der Waals Correction:       -0.1202129244
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 36
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 36
   prop. index: 1
        SCF Energy:    -3417.0050913576
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 36
   prop. index: 1
   Number of Alpha Electrons                173.9999426528 
   Number of Beta  Electrons                173.9999426528 
   Total number of  Electrons               347.9998853055 
   Exchange energy                         -243.7866832200 
   Correlation energy                       -12.1604741235 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9471573435 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050913576 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 36
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4226
     Surface Area:        2143.6898612784
     Dielectric Energy:     -0.0312056107
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 36
   prop. index: 1
        Van der Waals Correction:       -0.1202130746
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 37
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 37
   prop. index: 1
        SCF Energy:    -3417.0050915513
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 37
   prop. index: 1
   Number of Alpha Electrons                173.9999428948 
   Number of Beta  Electrons                173.9999428948 
   Total number of  Electrons               347.9998857895 
   Exchange energy                         -243.7866678332 
   Correlation energy                       -12.1604766778 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9471445110 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050915513 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 37
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4224
     Surface Area:        2143.6529673532
     Dielectric Energy:     -0.0312065998
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 37
   prop. index: 1
        Van der Waals Correction:       -0.1202133668
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 38
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 38
   prop. index: 1
        SCF Energy:    -3417.0050919705
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 38
   prop. index: 1
   Number of Alpha Electrons                173.9999433458 
   Number of Beta  Electrons                173.9999433458 
   Total number of  Electrons               347.9998866917 
   Exchange energy                         -243.7866557435 
   Correlation energy                       -12.1604788971 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9471346406 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050919705 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 38
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4224
     Surface Area:        2143.6102428800
     Dielectric Energy:     -0.0312074004
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 38
   prop. index: 1
        Van der Waals Correction:       -0.1202135614
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 39
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 39
   prop. index: 1
        SCF Energy:    -3417.0050921173
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 39
   prop. index: 1
   Number of Alpha Electrons                173.9999434969 
   Number of Beta  Electrons                173.9999434969 
   Total number of  Electrons               347.9998869939 
   Exchange energy                         -243.7866631558 
   Correlation energy                       -12.1604800658 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9471432216 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050921173 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 39
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4225
     Surface Area:        2143.5873524262
     Dielectric Energy:     -0.0312076245
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 39
   prop. index: 1
        Van der Waals Correction:       -0.1202136502
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 40
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 40
   prop. index: 1
        SCF Energy:    -3417.0050920147
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 40
   prop. index: 1
   Number of Alpha Electrons                173.9999432494 
   Number of Beta  Electrons                173.9999432494 
   Total number of  Electrons               347.9998864988 
   Exchange energy                         -243.7867222844 
   Correlation energy                       -12.1604811772 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9472034616 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050920147 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 40
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4224
     Surface Area:        2143.5874514405
     Dielectric Energy:     -0.0312059251
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 40
   prop. index: 1
        Van der Waals Correction:       -0.1202135516
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 41
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 41
   prop. index: 1
        SCF Energy:    -3417.0050925150
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 41
   prop. index: 1
   Number of Alpha Electrons                173.9999432737 
   Number of Beta  Electrons                173.9999432737 
   Total number of  Electrons               347.9998865474 
   Exchange energy                         -243.7867463904 
   Correlation energy                       -12.1604775056 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9472238961 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050925150 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 41
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4225
     Surface Area:        2143.6107104010
     Dielectric Energy:     -0.0312051038
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 41
   prop. index: 1
        Van der Waals Correction:       -0.1202129619
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 42
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 42
   prop. index: 1
        SCF Energy:    -3417.0050928443
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 42
   prop. index: 1
   Number of Alpha Electrons                173.9999432668 
   Number of Beta  Electrons                173.9999432668 
   Total number of  Electrons               347.9998865336 
   Exchange energy                         -243.7867724946 
   Correlation energy                       -12.1604765714 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9472490660 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050928443 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 42
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4226
     Surface Area:        2143.6247605436
     Dielectric Energy:     -0.0312046862
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 42
   prop. index: 1
        Van der Waals Correction:       -0.1202126928
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 43
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 43
   prop. index: 1
        SCF Energy:    -3417.0050931212
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 43
   prop. index: 1
   Number of Alpha Electrons                173.9999432438 
   Number of Beta  Electrons                173.9999432438 
   Total number of  Electrons               347.9998864876 
   Exchange energy                         -243.7868101531 
   Correlation energy                       -12.1604743429 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9472844960 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050931212 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 43
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4226
     Surface Area:        2143.6600774618
     Dielectric Energy:     -0.0312040237
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 43
   prop. index: 1
        Van der Waals Correction:       -0.1202121917
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 44
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 44
   prop. index: 1
        SCF Energy:    -3417.0050932846
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 44
   prop. index: 1
   Number of Alpha Electrons                173.9999432480 
   Number of Beta  Electrons                173.9999432480 
   Total number of  Electrons               347.9998864961 
   Exchange energy                         -243.7868359002 
   Correlation energy                       -12.1604730646 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9473089648 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050932846 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 44
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4226
     Surface Area:        2143.6895002357
     Dielectric Energy:     -0.0312035925
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 44
   prop. index: 1
        Van der Waals Correction:       -0.1202119070
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 45
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 45
   prop. index: 1
        SCF Energy:    -3417.0050933504
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 45
   prop. index: 1
   Number of Alpha Electrons                173.9999432470 
   Number of Beta  Electrons                173.9999432470 
   Total number of  Electrons               347.9998864941 
   Exchange energy                         -243.7868565174 
   Correlation energy                       -12.1604714854 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9473280028 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050933504 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 45
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4227
     Surface Area:        2143.7266747667
     Dielectric Energy:     -0.0312031743
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 45
   prop. index: 1
        Van der Waals Correction:       -0.1202116317
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 46
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 46
   prop. index: 1
        SCF Energy:    -3417.0050933312
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 46
   prop. index: 1
   Number of Alpha Electrons                173.9999432936 
   Number of Beta  Electrons                173.9999432936 
   Total number of  Electrons               347.9998865873 
   Exchange energy                         -243.7868629726 
   Correlation energy                       -12.1604706788 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9473336514 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050933312 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 46
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4229
     Surface Area:        2143.7543152592
     Dielectric Energy:     -0.0312030079
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 46
   prop. index: 1
        Van der Waals Correction:       -0.1202115339
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 47
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 47
   prop. index: 1
        SCF Energy:    -3417.0050933304
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 47
   prop. index: 1
   Number of Alpha Electrons                173.9999433527 
   Number of Beta  Electrons                173.9999433527 
   Total number of  Electrons               347.9998867054 
   Exchange energy                         -243.7868576907 
   Correlation energy                       -12.1604696050 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9473272957 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050933304 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 47
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4231
     Surface Area:        2143.7813199894
     Dielectric Energy:     -0.0312029945
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 47
   prop. index: 1
        Van der Waals Correction:       -0.1202114933
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 48
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 48
   prop. index: 1
        SCF Energy:    -3417.0050932046
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 48
   prop. index: 1
   Number of Alpha Electrons                173.9999434408 
   Number of Beta  Electrons                173.9999434408 
   Total number of  Electrons               347.9998868816 
   Exchange energy                         -243.7868384585 
   Correlation energy                       -12.1604692723 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9473077308 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050932046 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 48
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4230
     Surface Area:        2143.7929517456
     Dielectric Energy:     -0.0312031296
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 48
   prop. index: 1
        Van der Waals Correction:       -0.1202115877
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 49
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 49
   prop. index: 1
        SCF Energy:    -3417.0050931713
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 49
   prop. index: 1
   Number of Alpha Electrons                173.9999435212 
   Number of Beta  Electrons                173.9999435212 
   Total number of  Electrons               347.9998870424 
   Exchange energy                         -243.7868092245 
   Correlation energy                       -12.1604691222 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9472783467 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050931713 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 49
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4230
     Surface Area:        2143.7912622457
     Dielectric Energy:     -0.0312033724
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 49
   prop. index: 1
        Van der Waals Correction:       -0.1202117225
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 50
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 50
   prop. index: 1
        SCF Energy:    -3417.0050932209
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 50
   prop. index: 1
   Number of Alpha Electrons                173.9999435645 
   Number of Beta  Electrons                173.9999435645 
   Total number of  Electrons               347.9998871289 
   Exchange energy                         -243.7867922909 
   Correlation energy                       -12.1604695887 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9472618796 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050932209 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 50
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4227
     Surface Area:        2143.7772494004
     Dielectric Energy:     -0.0312035216
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 50
   prop. index: 1
        Van der Waals Correction:       -0.1202118186
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 51
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 51
   prop. index: 1
        SCF Energy:    -3417.0050934149
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 51
   prop. index: 1
   Number of Alpha Electrons                173.9999436008 
   Number of Beta  Electrons                173.9999436008 
   Total number of  Electrons               347.9998872016 
   Exchange energy                         -243.7867792760 
   Correlation energy                       -12.1604693760 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9472486520 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050934149 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 51
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4227
     Surface Area:        2143.7653048014
     Dielectric Energy:     -0.0312036014
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 51
   prop. index: 1
        Van der Waals Correction:       -0.1202118112
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 52
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 52
   prop. index: 1
        SCF Energy:    -3417.0050922375
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 52
   prop. index: 1
   Number of Alpha Electrons                173.9999426777 
   Number of Beta  Electrons                173.9999426777 
   Total number of  Electrons               347.9998853553 
   Exchange energy                         -243.7868369340 
   Correlation energy                       -12.1604734878 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9473104218 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050922375 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 52
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4229
     Surface Area:        2143.7479878938
     Dielectric Energy:     -0.0312014992
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 52
   prop. index: 1
        Van der Waals Correction:       -0.1202120591
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 53
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 53
   prop. index: 1
        SCF Energy:    -3417.0050919584
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 53
   prop. index: 1
   Number of Alpha Electrons                173.9999423623 
   Number of Beta  Electrons                173.9999423623 
   Total number of  Electrons               347.9998847246 
   Exchange energy                         -243.7868677749 
   Correlation energy                       -12.1604741546 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9473419295 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050919584 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 53
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4232
     Surface Area:        2143.7450320548
     Dielectric Energy:     -0.0312003574
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 53
   prop. index: 1
        Van der Waals Correction:       -0.1202119547
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 54
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 54
   prop. index: 1
        SCF Energy:    -3417.0050917272
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 54
   prop. index: 1
   Number of Alpha Electrons                173.9999417314 
   Number of Beta  Electrons                173.9999417314 
   Total number of  Electrons               347.9998834628 
   Exchange energy                         -243.7869266334 
   Correlation energy                       -12.1604726549 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9473992883 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0050917272 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 54
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4234
     Surface Area:        2143.7695991762
     Dielectric Energy:     -0.0311978650
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 54
   prop. index: 1
        Van der Waals Correction:       -0.1202114455
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 55
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 55
   prop. index: 1
        SCF Energy:    -3417.0051776453
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 55
   prop. index: 1
   Number of Alpha Electrons                173.9999892342 
   Number of Beta  Electrons                173.9999892342 
   Total number of  Electrons               347.9999784684 
   Exchange energy                         -243.7888083128 
   Correlation energy                       -12.1607204974 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9495288102 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0051776453 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 55
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4236
     Surface Area:        2144.8725679710
     Dielectric Energy:     -0.0312104573
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 55
   prop. index: 1
        Van der Waals Correction:       -0.1202210431
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 56
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 56
   prop. index: 1
        SCF Energy:    -3417.0054251852
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 56
   prop. index: 1
   Number of Alpha Electrons                174.0000413873 
   Number of Beta  Electrons                174.0000413873 
   Total number of  Electrons               348.0000827747 
   Exchange energy                         -243.7908005289 
   Correlation energy                       -12.1610070470 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9518075760 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0054251852 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 56
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4250
     Surface Area:        2145.7174456135
     Dielectric Energy:     -0.0312134686
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 56
   prop. index: 1
        Van der Waals Correction:       -0.1202207793
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 57
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 57
   prop. index: 1
        SCF Energy:    -3417.0056688570
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 57
   prop. index: 1
   Number of Alpha Electrons                174.0000964349 
   Number of Beta  Electrons                174.0000964349 
   Total number of  Electrons               348.0001928698 
   Exchange energy                         -243.7897812455 
   Correlation energy                       -12.1610116934 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9507929388 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0056688570 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 57
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4251
     Surface Area:        2146.9574222784
     Dielectric Energy:     -0.0312549683
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 57
   prop. index: 1
        Van der Waals Correction:       -0.1201735057
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 58
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 58
   prop. index: 1
        SCF Energy:    -3417.0058456196
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 58
   prop. index: 1
   Number of Alpha Electrons                174.0001182045 
   Number of Beta  Electrons                174.0001182045 
   Total number of  Electrons               348.0002364089 
   Exchange energy                         -243.7884630563 
   Correlation energy                       -12.1611049924 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9495680487 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0058456196 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 58
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4247
     Surface Area:        2146.6203670407
     Dielectric Energy:     -0.0313066065
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 58
   prop. index: 1
        Van der Waals Correction:       -0.1201219982
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 59
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 59
   prop. index: 1
        SCF Energy:    -3417.0059095625
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 59
   prop. index: 1
   Number of Alpha Electrons                174.0001243465 
   Number of Beta  Electrons                174.0001243465 
   Total number of  Electrons               348.0002486929 
   Exchange energy                         -243.7887566764 
   Correlation energy                       -12.1612288920 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9499855684 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0059095625 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 59
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4240
     Surface Area:        2145.8621256245
     Dielectric Energy:     -0.0312980642
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 59
   prop. index: 1
        Van der Waals Correction:       -0.1201141377
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 60
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 60
   prop. index: 1
        SCF Energy:    -3417.0059718407
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 60
   prop. index: 1
   Number of Alpha Electrons                174.0001247315 
   Number of Beta  Electrons                174.0001247315 
   Total number of  Electrons               348.0002494631 
   Exchange energy                         -243.7879787288 
   Correlation energy                       -12.1611905486 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9491692774 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0059718407 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 60
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4244
     Surface Area:        2145.8024469511
     Dielectric Energy:     -0.0313136031
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 60
   prop. index: 1
        Van der Waals Correction:       -0.1200917888
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 61
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 61
   prop. index: 1
        SCF Energy:    -3417.0059670900
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 61
   prop. index: 1
   Number of Alpha Electrons                174.0001239634 
   Number of Beta  Electrons                174.0001239634 
   Total number of  Electrons               348.0002479269 
   Exchange energy                         -243.7888096614 
   Correlation energy                       -12.1612671055 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9500767669 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0059670900 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 61
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4250
     Surface Area:        2145.5864651857
     Dielectric Energy:     -0.0312994581
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 61
   prop. index: 1
        Van der Waals Correction:       -0.1201037436
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 62
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 62
   prop. index: 1
        SCF Energy:    -3417.0059848594
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 62
   prop. index: 1
   Number of Alpha Electrons                174.0001225015 
   Number of Beta  Electrons                174.0001225015 
   Total number of  Electrons               348.0002450030 
   Exchange energy                         -243.7886884720 
   Correlation energy                       -12.1611704617 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9498589337 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0059848594 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 62
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4251
     Surface Area:        2146.2966559274
     Dielectric Energy:     -0.0312946819
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 62
   prop. index: 1
        Van der Waals Correction:       -0.1200961895
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 63
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 63
   prop. index: 1
        SCF Energy:    -3417.0059882568
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 63
   prop. index: 1
   Number of Alpha Electrons                174.0001178171 
   Number of Beta  Electrons                174.0001178171 
   Total number of  Electrons               348.0002356341 
   Exchange energy                         -243.7886291534 
   Correlation energy                       -12.1610977407 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9497268941 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0059882568 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 63
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4251
     Surface Area:        2146.8343112275
     Dielectric Energy:     -0.0312887776
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 63
   prop. index: 1
        Van der Waals Correction:       -0.1200957739
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 64
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 64
   prop. index: 1
        SCF Energy:    -3417.0059886209
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 64
   prop. index: 1
   Number of Alpha Electrons                174.0001162936 
   Number of Beta  Electrons                174.0001162936 
   Total number of  Electrons               348.0002325871 
   Exchange energy                         -243.7886019110 
   Correlation energy                       -12.1610686303 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9496705412 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0059886209 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 64
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4251
     Surface Area:        2146.9570299707
     Dielectric Energy:     -0.0312857468
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 64
   prop. index: 1
        Van der Waals Correction:       -0.1200965143
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 65
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 65
   prop. index: 1
        SCF Energy:    -3417.0059894142
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 65
   prop. index: 1
   Number of Alpha Electrons                174.0001144419 
   Number of Beta  Electrons                174.0001144419 
   Total number of  Electrons               348.0002288838 
   Exchange energy                         -243.7885840380 
   Correlation energy                       -12.1610584262 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9496424642 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0059894142 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 65
   prop. index: 1
     Epsilon:               78.3550000000
     Refrac:                 1.3328000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:               4250
     Surface Area:        2147.0378527499
     Dielectric Energy:     -0.0312845747
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 65
   prop. index: 1
        Van der Waals Correction:       -0.1200964427
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 66
   prop. index: 1
        Diskflag:     5
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 66
   prop. index: 1
        SCF Energy:    -3417.0059898138
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 66
   prop. index: 1
   Number of Alpha Electrons                174.0001132437 
   Number of Beta  Electrons                174.0001132437 
   Total number of  Electrons               348.0002264874 
   Exchange energy                         -243.7886123294 
   Correlation energy                       -12.1610651277 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy             -255.9496774570 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -3417.0059898138 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 66
   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:     -0.0312843033
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 66
   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     6.0339     6.0000    -0.0339     3.8070     3.8070     0.0000
  1   0     6.0459     6.0000    -0.0459     3.8330     3.8330    -0.0000
  2   0     6.0075     6.0000    -0.0075     3.8410     3.8410     0.0000
  3   0     6.1198     6.0000    -0.1198     3.8993     3.8993     0.0000
  4   0     6.0049     6.0000    -0.0049     3.8458     3.8458     0.0000
  5   0     6.0467     6.0000    -0.0467     3.8316     3.8316     0.0000
  6   0     6.0123     6.0000    -0.0123     3.8127     3.8127    -0.0000
  7   0     5.8821     6.0000     0.1179     3.9417     3.9417    -0.0000
  8   0     6.0454     6.0000    -0.0454     3.7932     3.7932     0.0000
  9   0     6.0366     6.0000    -0.0366     3.7895     3.7895    -0.0000
 10   0     5.8910     6.0000     0.1090     3.9509     3.9509     0.0000
 11   0     6.0120     6.0000    -0.0120     3.8132     3.8132    -0.0000
 12   0     5.8829     6.0000     0.1171     3.9408     3.9408     0.0000
 13   0     7.3714     7.0000    -0.3714     3.2342     3.2342    -0.0000
 14   0     5.8903     6.0000     0.1097     3.9507     3.9507    -0.0000
 15   0     6.0123     6.0000    -0.0123     3.8128     3.8128    -0.0000
 16   0     5.8833     6.0000     0.1167     3.9414     3.9414    -0.0000
 17   0     6.0453     6.0000    -0.0453     3.7933     3.7933     0.0000
 18   0     6.0372     6.0000    -0.0372     3.7898     3.7898     0.0000
 19   0     5.8898     6.0000     0.1102     3.9504     3.9504    -0.0000
 20   0     7.3709     7.0000    -0.3709     3.2345     3.2345    -0.0000
 21   0     6.0125     6.0000    -0.0125     3.8128     3.8128    -0.0000
 22   0     5.8829     6.0000     0.1171     3.9422     3.9422    -0.0000
 23   0     6.0454     6.0000    -0.0454     3.7932     3.7932    -0.0000
 24   0     6.0367     6.0000    -0.0367     3.7899     3.7899    -0.0000
 25   0     5.8913     6.0000     0.1087     3.9506     3.9506     0.0000
 26   0     7.3704     7.0000    -0.3704     3.2342     3.2342    -0.0000
 27   0     6.1210     6.0000    -0.1210     3.9005     3.9005    -0.0000
 28   0     6.0038     6.0000    -0.0038     3.8447     3.8447    -0.0000
 29   0     6.0470     6.0000    -0.0470     3.8318     3.8318    -0.0000
 30   0     6.0345     6.0000    -0.0345     3.8073     3.8073     0.0000
 31   0     6.0454     6.0000    -0.0454     3.8321     3.8321     0.0000
 32   0     6.0079     6.0000    -0.0079     3.8406     3.8406     0.0000
 33   0     6.1190     6.0000    -0.1190     3.8995     3.8995     0.0000
 34   0     6.0056     6.0000    -0.0056     3.8461     3.8461    -0.0000
 35   0     6.0469     6.0000    -0.0469     3.8322     3.8322    -0.0000
 36   0     6.0335     6.0000    -0.0335     3.8066     3.8066    -0.0000
 37   0     6.0468     6.0000    -0.0468     3.8329     3.8329    -0.0000
 38   0     6.0070     6.0000    -0.0070     3.8411     3.8411     0.0000
 39   0     6.0369     6.0000    -0.0369     3.7890     3.7890     0.0000
 40   0     6.0450     6.0000    -0.0450     3.7932     3.7932    -0.0000
 41   0     6.1191     6.0000    -0.1191     3.8996     3.8996    -0.0000
 42   0     6.0059     6.0000    -0.0059     3.8461     3.8461     0.0000
 43   0     6.0469     6.0000    -0.0469     3.8314     3.8314     0.0000
 44   0     6.0333     6.0000    -0.0333     3.8066     3.8066    -0.0000
 45   0     6.0464     6.0000    -0.0464     3.8328     3.8328     0.0000
 46   0     6.0074     6.0000    -0.0074     3.8416     3.8416     0.0000
 47   0     7.3712     7.0000    -0.3712     3.2339     3.2339    -0.0000
 48   0     0.9488     1.0000     0.0512     0.9802     0.9802    -0.0000
 49   0     0.9500     1.0000     0.0500     0.9803     0.9803    -0.0000
 50   0     0.9561     1.0000     0.0439     0.9905     0.9905    -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     0.9468     1.0000     0.0532     0.9955     0.9955     0.0000
 54   0     0.9462     1.0000     0.0538     0.9986     0.9986    -0.0000
 55   0     0.9470     1.0000     0.0530     0.9956     0.9956     0.0000
 56   0    27.3811    28.0000     0.6189     2.6513     2.6513    -0.0000
 57   0     0.9463     1.0000     0.0537     0.9985     0.9985     0.0000
 58   0     0.9469     1.0000     0.0531     0.9955     0.9955    -0.0000
 59   0     0.9598     1.0000     0.0402     0.9909     0.9909     0.0000
 60   0     0.9495     1.0000     0.0505     0.9801     0.9801    -0.0000
 61   0     0.9487     1.0000     0.0513     0.9802     0.9802    -0.0000
 62   0     0.9499     1.0000     0.0501     0.9803     0.9803    -0.0000
 63   0     0.9556     1.0000     0.0444     0.9905     0.9905    -0.0000
 64   0     0.9597     1.0000     0.0403     0.9909     0.9909    -0.0000
 65   0     0.9496     1.0000     0.0504     0.9801     0.9801     0.0000
 66   0     0.9487     1.0000     0.0513     0.9802     0.9802     0.0000
 67   0     0.9499     1.0000     0.0501     0.9803     0.9803    -0.0000
 68   0     0.9557     1.0000     0.0443     0.9905     0.9905     0.0000
 69   0     0.9468     1.0000     0.0532     0.9955     0.9955    -0.0000
 70   0     0.9461     1.0000     0.0539     0.9984     0.9984    -0.0000
 71   0     0.9596     1.0000     0.0404     0.9909     0.9909     0.0000
 72   0     0.9497     1.0000     0.0503     0.9802     0.9802    -0.0000
 73   0     0.9489     1.0000     0.0511     0.9803     0.9803    -0.0000
 74   0     0.9498     1.0000     0.0502     0.9803     0.9803     0.0000
 75   0     0.9558     1.0000     0.0442     0.9905     0.9905     0.0000
 76   0     0.9464     1.0000     0.0536     0.9986     0.9986    -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                1.376511
                0             6               5            6                1.377596
                0             6              48            1                0.990967
                1             6               2            6                1.377719
                1             6              49            1                0.988695
                2             6               3            6                1.369954
                2             6              50            1                0.991934
                3             6               4            6                1.379727
                3             6               6            6                0.989288
                4             6               5            6                1.377115
                4             6              51            1                0.993530
                5             6              52            1                0.988518
                6             6               7            6                1.338751
                6             6              25            6                1.317958
                7             6               8            6                1.168031
                7             6              47            7                1.229499
                8             6               9            6                1.528052
                8             6              76            1                0.989781
                9             6              10            6                1.169097
                9             6              53            1                0.990693
               10             6              11            6                1.318810
               10             6              47            7                1.245778
               11             6              12            6                1.337849
               11             6              41            6                0.989688
               12             6              13            7                1.229097
               12             6              40            6                1.168774
               13             7              14            6                1.245913
               13             7              56           28                0.586941
               14             6              15            6                1.317990
               14             6              39            6                1.169507
               15             6              16            6                1.338448
               15             6              33            6                0.989621
               16             6              17            6                1.168522
               16             6              20            7                1.229333
               17             6              18            6                1.527552
               17             6              54            1                0.989863
               18             6              19            6                1.169548
               18             6              55            1                0.991034
               19             6              20            7                1.246149
               19             6              21            6                1.318026
               20             7              56           28                0.586850
               21             6              22            6                1.339205
               21             6              27            6                0.989436
               22             6              23            6                1.168004
               22             6              26            7                1.229240
               23             6              24            6                1.528057
               23             6              57            1                0.989764
               24             6              25            6                1.169252
               24             6              58            1                0.990871
               25             6              26            7                1.246201
               26             7              56           28                0.586827
               27             6              28            6                1.379991
               27             6              32            6                1.370342
               28             6              29            6                1.376962
               28             6              59            1                0.993395
               29             6              30            6                1.378023
               29             6              60            1                0.988504
               30             6              31            6                1.376378
               30             6              61            1                0.990944
               31             6              32            6                1.377227
               31             6              62            1                0.988645
               32             6              63            1                0.991947
               33             6              34            6                1.379681
               33             6              38            6                1.370067
               34             6              35            6                1.377897
               34             6              64            1                0.993428
               35             6              36            6                1.377379
               35             6              65            1                0.988424
               36             6              37            6                1.376330
               36             6              66            1                0.991085
               37             6              38            6                1.377835
               37             6              67            1                0.988628
               38             6              68            1                0.991669
               39             6              40            6                1.527038
               39             6              69            1                0.991095
               40             6              70            1                0.989823
               41             6              42            6                1.379567
               41             6              46            6                1.369896
               42             6              43            6                1.377028
               42             6              71            1                0.993633
               43             6              44            6                1.377503
               43             6              72            1                0.988543
               44             6              45            6                1.376124
               44             6              73            1                0.991084
               45             6              46            6                1.378138
               45             6              74            1                0.988660
               46             6              75            1                0.991649
               47             7              56           28                0.586735
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 66
   prop. index: 1
        Van der Waals Correction:       -0.1200963675
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 66
   prop. index: 1
       Filename                          : /scratch/jalbertsma/NiTPP-LS-OPT/NiTPP-LS-OPT.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) :        0.0172048488
        Electronic Contribution:
                  0    
      0       0.044140
      1       0.001833
      2      -0.086432
        Nuclear Contribution:
                  0    
      0      -0.042724
      1      -0.001297
      2       0.093029
        Total Dipole moment:
                  0    
      0       0.001416
      1       0.000536
      2       0.006597
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     1 
    Coordinates:
               0 C     -1.351865745959   -0.142408128931    0.213979454465
               1 C     -0.824394974400    0.488112340014   -0.913146529442
               2 C      0.555721692807    0.597201082123   -1.073719451799
               3 C      1.430465591478    0.074171509534   -0.110871748334
               4 C      0.889755659005   -0.558277819112    1.017685865526
               5 C     -0.490390566327   -0.663650074091    1.179654963545
               6 C      2.904327867434    0.178047816821   -0.285987118630
               7 C      3.479375983705    1.459258545154   -0.304686495258
               8 C      2.737172701833    2.680048710419   -0.101554943676
               9 C      3.629494331321    3.703656060385   -0.206104007495
              10 C      4.916859040843    3.107634795494   -0.471001449058
              11 C      6.099928446463    3.842725588050   -0.649353020073
              12 C      7.367579335330    3.269202396877   -0.838098568927
              13 N      7.660265698077    1.934597784675   -0.805506909768
              14 C      9.007147451530    1.822450977313   -1.009681138643
              15 C      9.743923229176    0.627271766572   -1.033968348853
              16 C      9.178625494442   -0.654121637186   -0.930170539044
              17 C      9.947057375836   -1.875451008050   -0.898096733213
              18 C      9.053437095103   -2.899005767566   -0.805784793369
              19 C      7.739592754855   -2.302662548336   -0.780698235387
              20 N      7.844267476314   -0.940847546616   -0.848003169482
              21 C      6.545514452704   -3.036760737234   -0.699409732255
              22 C      5.267131820227   -2.462019501518   -0.616038778974
              23 C      4.039441954823   -3.221046476930   -0.632345213742
              24 C      3.022022436663   -2.323262176976   -0.517150224785
              25 C      3.628811579377   -1.016223998027   -0.429966494776
              26 N      4.987795105712   -1.127421698631   -0.520811375507
              27 C      6.638186060018   -4.522162841334   -0.707283870214
              28 C      7.124351067669   -5.202515019003   -1.832603891317
              29 C      7.208311649156   -6.593745572583   -1.839145332549
              30 C      6.811636484471   -7.325684182459   -0.719630865329
              31 C      6.327582924408   -6.658343754483    0.405799429468
              32 C      6.239069847077   -5.267396872950    0.411189478309
              33 C     11.220261739388    0.725538800364   -1.193375413244
              34 C     12.005766005426    1.341045166321   -0.208750902034
              35 C     13.388715989344    1.430419888286   -0.357385043477
              36 C     14.006970557192    0.909753988781   -1.494322435011
              37 C     13.234236491322    0.298034692671   -2.481684781431
              38 C     11.851746371455    0.204943426052   -2.331846795983
              39 C      9.582272027370    3.129579992194   -1.220638793281
              40 C      8.564147043330    4.027844481268   -1.114474779312
              41 C      6.003456307954    5.327847956198   -0.647729867380
              42 C      5.287319318795    5.996508985992   -1.650676961732
              43 C      5.200286258851    7.387484300969   -1.652998261399
              44 C      5.824469515096    8.130135029833   -0.650402051366
              45 C      6.538001115834    7.474471881742    0.353231922727
              46 C      6.629534720658    6.083624310209    0.353379284623
              47 N      4.799649888124    1.746170747739   -0.517352822005
              48 H     -2.433983409884   -0.227770961699    0.339754861035
              49 H     -1.491885250825    0.894783197238   -1.676874052487
              50 H      0.965784996557    1.084369767250   -1.961709949783
              51 H      1.561698430441   -0.964754430745    1.777632074650
              52 H     -0.894748334828   -1.155111929401    2.068008856593
              53 H      3.434362745400    4.768288305402   -0.099418917203
              54 H     11.032033406002   -1.942724602488   -0.929534720287
              55 H      9.267381995942   -3.963779299851   -0.747788131598
              56 Ni     6.346739519910    0.403144678523   -0.453902873335
              57 H      3.964444769824   -4.301064355477   -0.737236476559
              58 H      1.953717977296   -2.527046375882   -0.510970503627
              59 H      7.430678387726   -4.632019176659   -2.712814307346
              60 H      7.583350574517   -7.109223238411   -2.726723148137
              61 H      6.879197300089   -8.416296049535   -0.724448065623
              62 H      6.018585073901   -7.223855620639    1.288380973984
              63 H      5.864359560426   -4.746737168258    1.295882080986
              64 H     11.524968675534    1.744074958280    0.685965564520
              65 H     13.987267161833    1.906971694062    0.422886602523
              66 H     15.091113810991    0.980653145012   -1.611113428860
              67 H     13.709945026543   -0.107725479883   -3.377935464323
              68 H     11.248158107056   -0.269510816834   -3.109485249596
              69 H     10.627707817284    3.333158845601   -1.441334824660
              70 H      8.615990157789    5.107934011366   -1.231171499887
              71 H      4.802535590770    5.416147620654   -2.439567777476
              72 H      4.643703877770    7.894001328441   -2.445367339604
              73 H      5.754674427987    9.220637623064   -0.651292116036
              74 H      7.025855680325    8.049345457021    1.144253588557
              75 H      7.185385467364    5.571725633474    1.142735463604
              76 H      1.671739548509    2.746387598797    0.106560319372
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     2 
    Coordinates:
               0 C     -1.343325205402   -0.140870744376    0.218026078462
               1 C     -0.818331888333    0.490906745230   -0.909556618746
               2 C      0.561337742938    0.599559171543   -1.073297456281
               3 C      1.437671230088    0.074549168915   -0.113113329196
               4 C      0.899788342968   -0.559234595080    1.015912387290
               5 C     -0.479944854429   -0.663928243215    1.181001344475
               6 C      2.910994374296    0.178408762937   -0.291183070860
               7 C      3.490749558348    1.450348252210   -0.304541395092
               8 C      2.751389970828    2.668763203135   -0.096134891609
               9 C      3.642576472012    3.691326309789   -0.201082475373
              10 C      4.926716138580    3.097335196065   -0.471264905486
              11 C      6.099476214135    3.835261759553   -0.654525281335
              12 C      7.358322777584    3.257572339898   -0.842043795992
              13 N      7.647075212527    1.920676357823   -0.814335499436
              14 C      8.996282840302    1.812278369074   -1.013740372239
              15 C      9.736022850455    0.626516783430   -1.039135629654
              16 C      9.167318975363   -0.645682199283   -0.929553564563
              17 C      9.934125941300   -1.864648981147   -0.891881642756
              18 C      9.041571605727   -2.887109110727   -0.799396583037
              19 C      7.729706874284   -2.292789670667   -0.780028480835
              20 N      7.830547583103   -0.929723368839   -0.854912716375
              21 C      6.544680149920   -3.029736886340   -0.705003963782
              22 C      5.275151431423   -2.450876249634   -0.622114424791
              23 C      4.049605811420   -3.208059100041   -0.636790104027
              24 C      3.033383986424   -2.311324402398   -0.521451154055
              25 C      3.638439525082   -1.006497242918   -0.435647941820
              26 N      4.998630520985   -1.113987125884   -0.532425742321
              27 C      6.637569201573   -4.514923817478   -0.709287935120
              28 C      7.125906207814   -5.197580785645   -1.832140263097
              29 C      7.210251670733   -6.588695304687   -1.834854827262
              30 C      6.811985784178   -7.317737366525   -0.714004298266
              31 C      6.325849515651   -6.647755133500    0.408943344614
              32 C      6.236738404683   -5.256938570542    0.410590188154
              33 C     11.212548981566    0.725147456788   -1.194740767998
              34 C     11.994543284540    1.342089168662   -0.208374170671
              35 C     13.377803026905    1.431563256936   -0.353066897530
              36 C     13.999399488340    0.909769392896   -1.487649288524
              37 C     13.229842527891    0.296711161902   -2.476673071685
              38 C     11.847045069039    0.203296165845   -2.330837735316
              39 C      9.570038394617    3.117249147108   -1.222603839152
              40 C      8.553113356957    4.014443501416   -1.116354481828
              41 C      6.003620198935    5.320239810160   -0.649645048203
              42 C      5.286155435220    5.991042217411   -1.650086350335
              43 C      5.199821419544    7.381963515371   -1.649067919359
              44 C      5.825803362520    8.121955001362   -0.645616620264
              45 C      6.540539453604    7.463814316184    0.355525568044
              46 C      6.631630577631    6.073039235547    0.352350820415
              47 N      4.811648120001    1.734627149300   -0.525380196431
              48 H     -2.425164733238   -0.225792033879    0.346286450310
              49 H     -1.487404304199    0.898997725021   -1.671079370011
              50 H      0.969666163494    1.087791347917   -1.961508222167
              51 H      1.573389170532   -0.967018230409    1.773684089893
              52 H     -0.882442065005   -1.156322046748    2.069632462338
              53 H      3.448647856242    4.755801004574   -0.093217951435
              54 H     11.018964021500   -1.930756260361   -0.921778609558
              55 H      9.254631910603   -3.951696821588   -0.739518296533
              56 Ni     6.340753429943    0.402910560847   -0.508964632542
              57 H      3.975643116462   -4.287903636124   -0.741388411144
              58 H      1.965166912483   -2.514099154380   -0.514546904777
              59 H      7.433486706627   -4.629187230933   -2.713276846745
              60 H      7.586919249631   -7.106343492816   -2.720423415734
              61 H      6.879950497303   -8.408310834511   -0.715852516835
              62 H      6.015613262358   -7.211044377178    1.292461768718
              63 H      5.860389886649   -4.734024811600    1.293260083598
              64 H     11.510907682677    1.746041649028    0.684404625286
              65 H     13.973911968400    1.909161577462    0.428379130934
              66 H     15.083839553079    0.980855428822   -1.601341851493
              67 H     13.708282849648   -0.109891750730   -3.371031264038
              68 H     11.245771056352   -0.272203022848   -3.109631348860
              69 H     10.615493129128    3.319846803631   -1.442806863849
              70 H      8.604012589740    5.094398539291   -1.232232175282
              71 H      4.800027497832    5.412616171816   -2.439572934085
              72 H      4.642344176953    7.890509955634   -2.439447692199
              73 H      5.756477353088    9.212466346991   -0.643910338791
              74 H      7.029768959703    8.036648691893    1.147122027696
              75 H      7.188461533368    5.559043409691    1.139664537796
              76 H      1.686470668335    2.733930492379    0.113663539263
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     3 
    Coordinates:
               0 C     -1.328228604987   -0.140598219934    0.241390659020
               1 C     -0.815727609060    0.491094305397   -0.891926196645
               2 C      0.562043649442    0.600236736265   -1.070496214524
               3 C      1.448037924453    0.075468028065   -0.119476072208
               4 C      0.923268383479   -0.558136760561    1.015556360530
               5 C     -0.454597854417   -0.663112764422    1.195336631311
               6 C      2.919290715180    0.179664029261   -0.314232619452
               7 C      3.510408671884    1.437584998380   -0.325738944288
               8 C      2.776095396010    2.650986117589   -0.092559653926
               9 C      3.664938868744    3.671140157195   -0.197933489013
              10 C      4.940947500435    3.078751213647   -0.492979410057
              11 C      6.097873553168    3.825690248370   -0.678631031378
              12 C      7.342158018290    3.237460040807   -0.871411826178
              13 N      7.617779828400    1.892997318697   -0.857782373126
              14 C      8.974512147118    1.796907976633   -1.042900593652
              15 C      9.723488996716    0.626286355346   -1.062975900481
              16 C      9.144145034506   -0.631720632853   -0.949200744524
              17 C      9.911376193777   -1.845836562984   -0.886402014399
              18 C      9.020982948835   -2.865795080972   -0.794100065744
              19 C      7.711713226566   -2.272855646184   -0.799890176140
              20 N      7.799991054643   -0.905307644965   -0.890173059530
              21 C      6.541591927933   -3.018854867136   -0.729148638674
              22 C      5.285336825815   -2.429445429184   -0.653183469848
              23 C      4.063578391836   -3.187498675009   -0.651637779808
              24 C      3.049893013326   -2.292866470173   -0.535889114829
              25 C      3.654421919965   -0.989964371078   -0.466231724595
              26 N      5.018725520478   -1.084968370655   -0.579511984582
              27 C      6.636181914726   -4.503928256263   -0.716491607690
              28 C      7.126614257550   -5.197712146787   -1.831242699779
              29 C      7.212610804506   -6.588666360534   -1.818236078294
              30 C      6.814159725223   -7.305476777810   -0.689631452390
              31 C      6.326180478454   -6.623786356841    0.425402768633
              32 C      6.235251995072   -5.233168295429    0.411509020197
              33 C     11.201790703601    0.724088129569   -1.200545160353
              34 C     11.971452359825    1.340090591032   -0.204263487368
              35 C     13.356484608086    1.427587187624   -0.331796592307
              36 C     13.991252806618    0.904699944451   -1.458533845118
              37 C     13.233461893401    0.292433046400   -2.457044321753
              38 C     11.848845014775    0.200849339753   -2.328528868477
              39 C      9.551046887672    3.099919251845   -1.236138798154
              40 C      8.536576293428    3.995061805343   -1.130062607672
              41 C      6.003145363585    5.310505963291   -0.656764871443
              42 C      5.283809814656    5.991759561175   -1.648348806072
              43 C      5.197748052032    7.382554676019   -1.631468253365
              44 C      5.825584920770    8.110935696654   -0.620746758827
              45 C      6.541900079446    7.441658591792    0.371829968102
              46 C      6.632912309135    6.051041234456    0.352903740967
              47 N      4.835087129517    1.711768803925   -0.564214026746
              48 H     -2.408614994111   -0.225899498676    0.381200209091
              49 H     -1.493073162201    0.898748225848   -1.646317826398
              50 H      0.960913588370    1.088388856167   -1.963020090015
              51 H      1.605135297530   -0.965609676243    1.765998883453
              52 H     -0.847469031464   -1.155459521302    2.088282057885
              53 H      3.477372236896    4.734839394001   -0.073898582788
              54 H     10.996648615793   -1.907682439113   -0.899270471607
              55 H      9.231304535949   -3.929654939504   -0.716732024840
              56 Ni     6.328285559357    0.403702704436   -0.626725204519
              57 H      3.993050914431   -4.268653161936   -0.742344305967
              58 H      1.981711489899   -2.493865505394   -0.514000910194
              59 H      7.434450156905   -4.638657188951   -2.718232425932
              60 H      7.590827787187   -7.115748045955   -2.697546006494
              61 H      6.883500887997   -8.395926566687   -0.679237403755
              62 H      6.015834341516   -7.177603278735    1.314846077292
              63 H      5.857382663471   -4.700819075094    1.287809570674
              64 H     11.477117512987    1.744575208380    0.682344026855
              65 H     13.943499896333    1.904378658952    0.456969998524
              66 H     15.077132381524    0.974168725428   -1.558647880345
              67 H     13.722537216729   -0.115201415660   -3.345142477401
              68 H     11.256499111613   -0.274378214457   -3.114289663483
              69 H     10.599519629498    3.300642297759   -1.442350803752
              70 H      8.587083938887    5.076299240919   -1.231471960869
              71 H      4.796024365682    5.422102850936   -2.443171663533
              72 H      4.638854246999    7.900031794508   -2.415003302128
              73 H      5.756329071682    9.201353673669   -0.606592655251
              74 H      7.032391644139    8.005492142806    1.169058606284
              75 H      7.190793272284    5.527975082547    1.133413729935
              76 H      1.714611533064    2.711718030600    0.134448734428
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     4 
    Coordinates:
               0 C     -1.328238227305   -0.127470943770    0.216317173905
               1 C     -0.801050743434    0.495581020739   -0.914996290407
               2 C      0.579035169276    0.600120958004   -1.078080227531
               3 C      1.452003074545    0.078581779625   -0.113578438540
               4 C      0.912942840726   -0.545410876256    1.019906307639
               5 C     -0.467255921167   -0.645487164566    1.184175406442
               6 C      2.924969005900    0.179897127428   -0.292524399769
               7 C      3.526666855543    1.430616848930   -0.289016063352
               8 C      2.793676624644    2.640892867091   -0.045303512933
               9 C      3.681515186265    3.660523063540   -0.153731083287
              10 C      4.952609052265    3.067364192705   -0.460864684338
              11 C      6.099053569007    3.821714997422   -0.666762084757
              12 C      7.336149694902    3.224537553552   -0.864497235563
              13 N      7.604676115107    1.875005829295   -0.838254361710
              14 C      8.964064474929    1.788233627367   -1.035338862676
              15 C      9.721670351364    0.625449550737   -1.051649556596
              16 C      9.135611590091   -0.625819293431   -0.921585073388
              17 C      9.904119007255   -1.836812266902   -0.849509031997
              18 C      9.014209953777   -2.856175674234   -0.757953330512
              19 C      7.707069500047   -2.262461426289   -0.772902439907
              20 N      7.786951320687   -0.890771270404   -0.854563561601
              21 C      6.543227804141   -3.016007844084   -0.717659403704
              22 C      5.293189837498   -2.417776639415   -0.641888135772
              23 C      4.073416458162   -3.176107173119   -0.645282046171
              24 C      3.060945042028   -2.282294703985   -0.526722737337
              25 C      3.667255111758   -0.982296074736   -0.450400113907
              26 N      5.036651787909   -1.068295636485   -0.555380808112
              27 C      6.638158817168   -4.500568881120   -0.721126691128
              28 C      7.119606833499   -5.181333169817   -1.847514954417
              29 C      7.207448493637   -6.572287404799   -1.849964030422
              30 C      6.820485298283   -7.301382382635   -0.725280567252
              31 C      6.342620986546   -6.632216738038    0.401676384149
              32 C      6.249657813870   -5.241651376364    0.403356614109
              33 C     11.198655599782    0.722178515933   -1.198161933398
              34 C     11.975057241892    1.332396001384   -0.203723579681
              35 C     13.359602614088    1.416483266412   -0.338720552212
              36 C     13.986507355827    0.895561830111   -1.470769112967
              37 C     13.221694165256    0.288265923576   -2.466942200718
              38 C     11.837464050682    0.200093247470   -2.331148562862
              39 C      9.540524100313    3.088466527331   -1.235635999239
              40 C      8.526732370088    3.982649691540   -1.130450482852
              41 C      6.000604509739    5.305955193224   -0.660508953088
              42 C      5.280740562565    5.973631964904   -1.660674330666
              43 C      5.189413027296    7.364251788120   -1.658368381962
              44 C      5.811802159379    8.105256861584   -0.653488723650
              45 C      6.527581806814    7.449067196021    0.348178675225
              46 C      6.623933963668    6.058653033030    0.343980394050
              47 N      4.856932502617    1.696157984143   -0.523339343966
              48 H     -2.410405219589   -0.209074815713    0.344038432111
              49 H     -1.468509516817    0.900423274169   -1.679636164340
              50 H      0.989842438443    1.082551929965   -1.968294615134
              51 H      1.584928350980   -0.949091658040    1.781179234704
              52 H     -0.871930405316   -1.130595840148    2.075792951474
              53 H      3.498179177905    4.724777289361   -0.029005323395
              54 H     10.989515814966   -1.894708910241   -0.860206884973
              55 H      9.220677497220   -3.920503219428   -0.678237487656
              56 Ni     6.325414618187    0.403159339048   -0.654040225708
              57 H      4.005738164465   -4.256640347783   -0.742926108044
              58 H      1.992153705907   -2.479356347751   -0.508367368787
              59 H      7.419312175595   -4.612323241963   -2.730960476861
              60 H      7.578468975029   -7.089585796230   -2.738095809175
              61 H      6.891378074674   -8.391773284098   -0.727016786156
              62 H      6.041718641974   -7.195838175183    1.288189066434
              63 H      5.879698358256   -4.719021661756    1.288809093512
              64 H     11.486657312361    1.734978679059    0.687019306758
              65 H     13.952369844279    1.888974417389    0.448328639087
              66 H     15.072019257944    0.962249279308   -1.576595723865
              67 H     13.704899011871   -0.118451974605   -3.358655123739
              68 H     11.239397572405   -0.272120381264   -3.114357105531
              69 H     10.588566919609    3.285362229006   -1.446855697772
              70 H      8.572705800519    5.063460912046   -1.236901952028
              71 H      4.796436479052    5.393734176675   -2.450183651642
              72 H      4.630369559420    7.871526228863   -2.448436971291
              73 H      5.738369182825    9.195496067997   -0.650744727749
              74 H      7.013350922186    8.023002222371    1.141068513161
              75 H      7.181102038168    5.545607658793    1.131583508130
              76 H      1.733014202111    2.697600467837    0.186014437809
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     5 
    Coordinates:
               0 C     -1.331813202537   -0.117504038647    0.202001443769
               1 C     -0.793216589309    0.505881149947   -0.923725142621
               2 C      0.588558687045    0.606211699356   -1.075034023361
               3 C      1.451536226851    0.080386471759   -0.103966218229
               4 C      0.901215961775   -0.543920682387    1.023791436228
               5 C     -0.480671905655   -0.640069062507    1.176108820053
               6 C      2.925605033534    0.179258039887   -0.270410730815
               7 C      3.529884216431    1.430669837542   -0.256176895147
               8 C      2.795978584422    2.641017243928   -0.014905156033
               9 C      3.684106798077    3.661254588542   -0.126082014349
              10 C      4.954962554237    3.066839319566   -0.432224857920
              11 C      6.100368348379    3.822246709470   -0.652769089123
              12 C      7.337120481343    3.223397864567   -0.859727328570
              13 N      7.606620428793    1.873951258316   -0.820054455694
              14 C      8.964716530443    1.787726975345   -1.028382264543
              15 C      9.724942717251    0.624472946703   -1.035384567971
              16 C      9.138725430323   -0.627813089922   -0.895713562909
              17 C      9.907672747480   -1.838828988512   -0.827328782318
              18 C      9.016917792403   -2.858773333071   -0.737467491269
              19 C      7.710239337020   -2.263776535825   -0.749332037342
              20 N      7.789892962413   -0.891513955327   -0.822487017810
              21 C      6.544439816361   -3.018341632452   -0.704596842056
              22 C      5.292838513189   -2.418646959142   -0.634169677223
              23 C      4.072814982555   -3.176153234831   -0.650858179496
              24 C      3.060008771056   -2.281671786685   -0.529181882229
              25 C      3.668014553434   -0.983572407524   -0.438408602083
              26 N      5.038629452280   -1.069409030234   -0.532870962772
              27 C      6.639533916026   -4.502177670470   -0.722128671046
              28 C      7.122942395162   -5.171312825561   -1.854554518165
              29 C      7.212630825264   -6.562099143389   -1.870151843497
              30 C      6.825294595519   -7.302321269133   -0.752877993231
              31 C      6.345437812683   -6.644558661747    0.379981236050
              32 C      6.250942167016   -5.254177646398    0.394933648343
              33 C     11.200522219829    0.720688350751   -1.191266224385
              34 C     11.983195549151    1.331687136096   -0.202250640346
              35 C     13.366935773278    1.415059072978   -0.345894946208
              36 C     13.986584031274    0.892664281251   -1.481263602769
              37 C     13.215396412478    0.284744188797   -2.472119322009
              38 C     11.831940856187    0.197206958607   -2.327679739180
              39 C      9.539158012124    3.086135987715   -1.244809604227
              40 C      8.524457076097    3.980852798158   -1.141070809709
              41 C      5.999074006515    5.305887055120   -0.660800831042
              42 C      5.279237979671    5.962037749374   -1.668554392909
              43 C      5.184193647234    7.352437905574   -1.679570571489
              44 C      5.802984309126    8.104572386079   -0.680786624343
              45 C      6.518788978352    7.459836688187    0.328289208889
              46 C      6.618929680175    6.069673054184    0.337425725469
              47 N      4.861395234665    1.694827643374   -0.485142297550
              48 H     -2.415267320577   -0.195810913068    0.320520849254
              49 H     -1.452966251537    0.914652966134   -1.692963181734
              50 H      1.008520495284    1.089923963073   -1.960300247007
              51 H      1.565595072501   -0.951513703477    1.789690855013
              52 H     -0.894449939010   -1.125503156271    2.063359730232
              53 H      3.502355087956    4.726226965640   -0.004565224812
              54 H     10.993206726518   -1.895131436089   -0.839619004304
              55 H      9.221119239688   -3.923820484832   -0.660633711315
              56 Ni     6.326428065327    0.402099202343   -0.642681180113
              57 H      4.006289246862   -4.256085096935   -0.756562314379
              58 H      1.990594115074   -2.476144032555   -0.515739888131
              59 H      7.423983530847   -4.593266686058   -2.731667215952
              60 H      7.585683737303   -7.070452559693   -2.762582614428
              61 H      6.897500727668   -8.392558471954   -0.764941757224
              62 H      6.044220364710   -7.217025063126    1.260701141898
              63 H      5.879107480556   -4.740364976947    1.284781815447
              64 H     11.500320699388    1.736118418068    0.690681914288
              65 H     13.964770368998    1.888352766935    0.436840785845
              66 H     15.071449499167    0.958872009906   -1.593889796787
              67 H     13.693012413842   -0.123219076496   -3.366267567890
              68 H     11.228811494385   -0.276092371001   -3.106349116408
              69 H     10.586294879018    3.280530666136   -1.463052426660
              70 H      8.567194855618    5.061006037147   -1.255717040578
              71 H      4.797224817959    5.373275235647   -2.452884504250
              72 H      4.624883840961    7.850747468498   -2.475136808132
              73 H      5.726710013896    9.194603636197   -0.688537321146
              74 H      7.001828663369    8.042642224220    1.116385561967
              75 H      7.176589101637    5.565630497171    1.130494889932
              76 H      1.735102028731    2.696102582433    0.216116323067
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     6 
    Coordinates:
               0 C     -1.331486772271   -0.118542546638    0.209991151282
               1 C     -0.794054006780    0.510509688826   -0.913111083378
               2 C      0.587588004866    0.611243563188   -1.065493991435
               3 C      1.451505837970    0.080313669461   -0.098018299313
               4 C      0.902390507688   -0.550140300084    1.026808860709
               5 C     -0.479389080461   -0.646644840021    1.180224285726
               6 C      2.925249198774    0.179211709623   -0.266205544920
               7 C      3.529826393335    1.431493442273   -0.246215528426
               8 C      2.796967160601    2.641885783609    0.000124843258
               9 C      3.685239815174    3.662337301935   -0.113778004550
              10 C      4.954873866698    3.067574367497   -0.425815960560
              11 C      6.100233860929    3.822369659216   -0.655184989796
              12 C      7.336304076728    3.223508870910   -0.871758269333
              13 N      7.606955626576    1.874705609396   -0.827372774250
              14 C      8.964337363003    1.787750374807   -1.037996347478
              15 C      9.725571438545    0.624016262072   -1.034498875285
              16 C      9.140326986435   -0.629159410811   -0.889490799085
              17 C      9.909529838923   -1.840042694562   -0.816099625352
              18 C      9.018230154181   -2.860266657621   -0.727830226209
              19 C      7.711291824098   -2.265127090413   -0.745437852898
              20 N      7.791789538097   -0.893307676477   -0.818258835290
              21 C      6.543708172515   -3.019141799905   -0.707193806806
              22 C      5.290751311258   -2.419433705149   -0.644194767662
              23 C      4.070333537660   -3.176204530697   -0.667821312681
              24 C      3.057393788053   -2.281249648380   -0.543898995143
              25 C      3.666213098235   -0.984070915428   -0.444958158956
              26 N      5.036610608209   -1.070848799704   -0.537704627322
              27 C      6.638539983874   -4.502828279900   -0.725460483092
              28 C      7.128625599105   -5.170970849609   -1.855629236176
              29 C      7.218194079168   -6.561787615944   -1.871932547909
              30 C      6.823891535641   -7.302918583672   -0.757725006705
              31 C      6.336926215286   -6.646139565145    0.372652816162
              32 C      6.242534581315   -5.255724831840    0.388305053011
              33 C     11.201290872136    0.720923289067   -1.187381149102
              34 C     11.980647762401    1.338455634011   -0.199816942014
              35 C     13.364643555594    1.423087801859   -0.340605418121
              36 C     13.987766740279    0.895694141607   -1.471786064972
              37 C     13.219815209647    0.281749996078   -2.461436673279
              38 C     11.836113714803    0.192881087719   -2.319814392446
              39 C      9.537710128584    3.085392909504   -1.262400885070
              40 C      8.522324851038    3.980437965083   -1.160471112932
              41 C      5.999303387138    5.305936325729   -0.664044731388
              42 C      5.276258905057    5.961400365082   -1.669965412632
              43 C      5.181792940438    7.351877881096   -1.681983484974
              44 C      5.804571056597    8.104713719120   -0.686209985869
              45 C      6.524012097801    7.460648547746    0.320730902687
              46 C      6.623597305942    6.070407214735    0.330842648773
              47 N      4.860457703619    1.695922717106   -0.477517646168
              48 H     -2.414827688425   -0.197142446363    0.329375791593
              49 H     -1.454615157150    0.923400675578   -1.679453458552
              50 H      1.006695756394    1.099352844486   -1.948732565931
              51 H      1.567629223599   -0.962541641508    1.789385592379
              52 H     -0.892328691398   -1.136780763089    2.065252076233
              53 H      3.505327959282    4.727440789703    0.010154281607
              54 H     10.995280998469   -1.895275790549   -0.823720672791
              55 H      9.221389140293   -3.925342919698   -0.647656865809
              56 Ni     6.325355977654    0.401723076406   -0.652612630583
              57 H      4.004335338279   -4.255925162611   -0.776618633634
              58 H      1.987670175187   -2.474406944870   -0.531344560685
              59 H      7.435255770973   -4.592068251289   -2.730215407888
              60 H      7.596682113188   -7.069450321134   -2.762465733962
              61 H      6.896029126928   -8.393174925001   -0.770315371165
              62 H      6.030052434161   -7.219400707003    1.250873060298
              63 H      5.864951791450   -4.742577183313    1.276108370288
              64 H     11.494912399665    1.747313555381    0.689588831005
              65 H     13.959931923707    1.901393305814    0.441020814674
              66 H     15.072819918841    0.962908987757   -1.582187087960
              67 H     13.700208508382   -0.129938278910   -3.352424861960
              68 H     11.235480604435   -0.285233443783   -3.097472669459
              69 H     10.584878919301    3.278615769450   -1.481885779089
              70 H      8.563702793166    5.060412353085   -1.277948286266
              71 H      4.791004880327    5.372033716833   -2.451860702324
              72 H      4.619747000996    7.849705166258   -2.475950061318
              73 H      5.728732164646    9.194787736001   -0.694737528092
              74 H      7.010487902163    8.044065581020    1.106273478686
              75 H      7.184642771960    5.566918815635    1.121918567638
              76 H      1.737053332574    2.696066867811    0.236325350938
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     7 
    Coordinates:
               0 C     -1.328539001184   -0.117899552494    0.238166957472
               1 C     -0.796886594790    0.528623159287   -0.877715672611
               2 C      0.583948537187    0.629146429022   -1.037076048332
               3 C      1.452755191023    0.080373253682   -0.083964106546
               4 C      0.909416513465   -0.567788030272    1.033456037681
               5 C     -0.471597515776   -0.663887626087    1.193993398661
               6 C      2.925505811417    0.179203551137   -0.259841977002
               7 C      3.530742338531    1.432135299432   -0.227071325522
               8 C      2.801449339850    2.642668379561    0.032274249959
               9 C      3.689836021357    3.663099117106   -0.087866516878
              10 C      4.955687841702    3.067846163045   -0.416190160538
              11 C      6.099464850674    3.820552003487   -0.665895084889
              12 C      7.332983556048    3.222227359781   -0.903311305916
              13 N      7.606803180237    1.875457970351   -0.846359940848
              14 C      8.962335675412    1.786141300838   -1.061217000337
              15 C      9.725048545977    0.622441770119   -1.031303588929
              16 C      9.142226490341   -0.631387142972   -0.872173032431
              17 C      9.911404094277   -1.841853680346   -0.783432072707
              18 C      9.019054038297   -2.862396382430   -0.700408745577
              19 C      7.711677627429   -2.267471674387   -0.735357673776
              20 N      7.794435966546   -0.896923079535   -0.808785362735
              21 C      6.541024531924   -3.019724239820   -0.715467113833
              22 C      5.285767580878   -2.420474193679   -0.670856110297
              23 C      4.064023615318   -3.174808454267   -0.712030367417
              24 C      3.051290382575   -2.279078719975   -0.582156792769
              25 C      3.661940672575   -0.984180338362   -0.463636600786
              26 N      5.031520004557   -1.073859675417   -0.551848701222
              27 C      6.635766597577   -4.503206055212   -0.736614050462
              28 C      7.147600471766   -5.167797152484   -1.859306194537
              29 C      7.238474004970   -6.558490240356   -1.877809531858
              30 C      6.824007707963   -7.302936108566   -0.773191001074
              31 C      6.315260718140   -6.649771935727    0.349600932767
              32 C      6.219359064929   -5.259456836906    0.367345599191
              33 C     11.201382181391    0.721092135494   -1.175918579328
              34 C     11.970877347914    1.361611396018   -0.195305043746
              35 C     13.355534179503    1.449243765936   -0.327666091188
              36 C     13.989102990432    0.902044505797   -1.443544563405
              37 C     13.231015904949    0.265489966426   -2.426446703599
              38 C     11.846645221987    0.173650925889   -2.293221134813
              39 C      9.532779965253    3.081623432638   -1.306301835399
              40 C      8.516144248255    3.977182052620   -1.209755009075
              41 C      5.999473318161    5.304189649161   -0.675393603894
              42 C      5.263970079636    5.959152055985   -1.672553108454
              43 C      5.171177653118    7.349764811019   -1.685187069018
              44 C      5.807794520524    8.103102950856   -0.698626368769
              45 C      6.539588133048    7.459487049285    0.299618010782
              46 C      6.637756967609    6.069135368547    0.310095946328
              47 N      4.858681031502    1.697263297314   -0.466413030013
              48 H     -2.411245590632   -0.196132044407    0.363162134904
              49 H     -1.461422970867    0.955456569305   -1.632855566800
              50 H      0.998596969898    1.131199831406   -1.914525043000
              51 H      1.578666072616   -0.994475251414    1.784541678850
              52 H     -0.880138845190   -1.167800072072    2.073274148236
              53 H      3.514184240091    4.728313614082    0.041722420651
              54 H     10.997315550020   -1.894991238640   -0.778664573985
              55 H      9.219975090050   -3.927294512851   -0.612346196770
              56 Ni     6.322508600858    0.400653118630   -0.672613527242
              57 H      3.998524433550   -4.253507054552   -0.831119275333
              58 H      1.980932576581   -2.469193359106   -0.574268659359
              59 H      7.470311425641   -4.586003202619   -2.726130945903
              60 H      7.634016885250   -7.063500178130   -2.762408402587
              61 H      6.897514273534   -8.393075272648   -0.787325359728
              62 H      5.992679687246   -7.225808516203    1.220340205441
              63 H      5.825038573350   -4.748883141333    1.249317326806
              64 H     11.476715886257    1.786580468298    0.681833766812
              65 H     13.943123947765    1.945605169961    0.448482214788
              66 H     15.074651993442    0.971612702325   -1.547372549272
              67 H     13.719752580413   -0.161372733871   -3.305694687841
              68 H     11.253592869317   -0.321948616752   -3.065685486139
              69 H     10.579435108799    3.272017980602   -1.530984943804
              70 H      8.554330587842    5.056152395271   -1.337585246611
              71 H      4.767648401375    5.369308658087   -2.447058842790
              72 H      4.599466399993    7.847355113104   -2.472349264857
              73 H      5.733103204058    9.193232503751   -0.707529797815
              74 H      7.037173942531    8.043380710364    1.077787622463
              75 H      7.209357789447    5.566018018184    1.093808330398
              76 H      1.744276475849    2.695320359141    0.280749658681
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     8 
    Coordinates:
               0 C     -1.326359730972   -0.119321371009    0.254970504691
               1 C     -0.798476727397    0.536822992712   -0.857116769317
               2 C      0.581796476877    0.638084175768   -1.020648625815
               3 C      1.453885315048    0.080453554889   -0.075606788638
               4 C      0.914252570103   -0.577770181450    1.037763791426
               5 C     -0.466208616516   -0.674457274053    1.202617547515
               6 C      2.926194636328    0.179636856434   -0.255788190799
               7 C      3.532282308513    1.432010082814   -0.217566210144
               8 C      2.805649914727    2.642505676632    0.050265309512
               9 C      3.693552323639    3.662765551760   -0.074644785280
              10 C      4.957045190747    3.067631395553   -0.412699425461
              11 C      6.098989588638    3.819587294258   -0.672657166332
              12 C      7.330881458042    3.221180366195   -0.917712846263
              13 N      7.606012343278    1.875224388243   -0.853885294516
              14 C      8.960970273862    1.784853181165   -1.070215913836
              15 C      9.724296816603    0.621907057553   -1.027989269086
              16 C      9.141939476368   -0.631171248791   -0.861525720955
              17 C      9.910601810558   -1.841388156357   -0.763143791369
              18 C      9.017866671163   -2.861830205071   -0.683758379544
              19 C      7.710505511001   -2.267285265804   -0.729629658353
              20 N      7.794087915116   -0.897095440574   -0.804444421620
              21 C      6.539360065479   -3.018944408515   -0.720339197908
              22 C      5.283924428703   -2.419671736993   -0.683067049462
              23 C      4.061442098475   -3.172535452893   -0.732622501293
              24 C      3.049170387661   -2.276743456189   -0.599363785265
              25 C      3.660612686675   -0.983055031010   -0.470426359381
              26 N      5.029925633781   -1.073838681103   -0.557466451527
              27 C      6.634116952198   -4.502425658651   -0.744667663244
              28 C      7.158793952793   -5.163865284598   -1.863342036246
              29 C      7.250526255098   -6.554439301308   -1.884536125646
              30 C      6.823955596747   -7.301991334599   -0.786636560855
              31 C      6.302044283837   -6.652082028740    0.331987745754
              32 C      6.205364002474   -5.261851889579    0.352398894263
              33 C     11.201059637269    0.721087798253   -1.168550730462
              34 C     11.965558663094    1.375323877147   -0.192997657664
              35 C     13.350592419460    1.463563465441   -0.320729916702
              36 C     13.989604964360    0.903334075686   -1.426997977697
              37 C     13.236582471119    0.253399772844   -2.405037270763
              38 C     11.851831319454    0.160963850036   -2.276394012544
              39 C      9.529648972522    3.079081314337   -1.326688687128
              40 C      8.512609675490    3.974609274252   -1.233899855516
              41 C      5.999422003764    5.303395488864   -0.683655602592
              42 C      5.255840993875    5.957576311642   -1.675343144010
              43 C      5.163861492064    7.348242632409   -1.688941988954
              44 C      5.809252381290    8.102430828921   -0.708732030524
              45 C      6.549196603481    7.459624593932    0.284015104808
              46 C      6.646713516990    6.069232965930    0.295269814348
              47 N      4.858833184126    1.697309878818   -0.463389210137
              48 H     -2.408643958319   -0.198182544392    0.383228601557
              49 H     -1.465590203552    0.970552144586   -1.606047408924
              50 H      0.993470575251    1.147568867042   -1.895214512428
              51 H      1.586042169843   -1.011617222564    1.782472505328
              52 H     -0.871799769326   -1.186110101631    2.078803404397
              53 H      3.519573234313    4.727912930928    0.057672709397
              54 H     10.996482023385   -1.894058839635   -0.750808138324
              55 H      9.218036994139   -3.926524154823   -0.591477228711
              56 Ni     6.321481986184    0.400646815364   -0.676948733431
              57 H      3.995592338212   -4.250446752658   -0.858678109818
              58 H      1.978560142729   -2.465666181528   -0.595221470453
              59 H      7.491048163838   -4.579556116653   -2.724863432979
              60 H      7.656303847383   -7.056940236411   -2.765936068623
              61 H      6.898193810319   -8.392060113376   -0.802824173827
              62 H      5.969921186318   -7.230619527014    1.197468208927
              63 H      5.801091093562   -4.753770239145    1.231305082642
              64 H     11.467099195868    1.810237361666    0.676791884610
              65 H     13.934214498760    1.970564189923    0.451540733579
              66 H     15.075466957760    0.973365129183   -1.527239912438
              67 H     13.729656024708   -0.183448511370   -3.276921021478
              68 H     11.262692146252   -0.344840777610   -3.045215029113
              69 H     10.575581807958    3.268251359949   -1.555728509608
              70 H      8.549336761687    5.052681760070   -1.369644198889
              71 H      4.752594947840    5.367080876312   -2.444879149541
              72 H      4.585841197531    7.845252079125   -2.471868528795
              73 H      5.735178065624    9.192609819740   -0.718385586102
              74 H      7.053728479048    8.044188620683    1.057210906902
              75 H      7.224812745928    5.566717589586    1.074611403451
              76 H      1.750221132311    2.694916497904    0.306200183731
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     9 
    Coordinates:
               0 C     -1.315064615271   -0.125319925501    0.333931491102
               1 C     -0.804097358852    0.578789563995   -0.756685250568
               2 C      0.573436212477    0.683907376944   -0.939186204326
               3 C      1.460031877744    0.081798548512   -0.035481190022
               4 C      0.937021178694   -0.625255221291    1.055947560775
               5 C     -0.440693968726   -0.725222549722    1.240471606888
               6 C      2.929949817645    0.182344395706   -0.235569017662
               7 C      3.541685447771    1.430819752580   -0.172946290571
               8 C      2.828502387380    2.640874202559    0.132545733623
               9 C      3.714304709564    3.660202785289   -0.012449969984
              10 C      4.964948083082    3.065948010109   -0.398138332978
              11 C      6.096709093902    3.814801480400   -0.705845289074
              12 C      7.320592223562    3.214432270066   -0.982456294056
              13 N      7.601376555125    1.872426811025   -0.884945244236
              14 C      8.954076895649    1.776989240016   -1.107515637112
              15 C      9.720160258020    0.619119682929   -1.009481740005
              16 C      9.138005070150   -0.628908455822   -0.808789226914
              17 C      9.902688104230   -1.837445481944   -0.663309515813
              18 C      9.008254315052   -2.857483995139   -0.602365812911
              19 C      7.702469911522   -2.265140618490   -0.702160846136
              20 N      7.789735235524   -0.896310174763   -0.784890348094
              21 C      6.530843512912   -3.014746138320   -0.744070692980
              22 C      5.275725699475   -2.414004027370   -0.738567538877
              23 C      4.049771436129   -3.158485311086   -0.828415309933
              24 C      3.040024590588   -2.262988624538   -0.675226660054
              25 C      3.655220721168   -0.976040737623   -0.498733607855
              26 N      5.023551629149   -1.071816017986   -0.581312572824
              27 C      6.626768897038   -4.497904508306   -0.784986136777
              28 C      7.215544759709   -5.142633188480   -1.881514191594
              29 C      7.312831364896   -6.532418805088   -1.916939307788
              30 C      6.827671916424   -7.296293450039   -0.855181719372
              31 C      6.241161033223   -6.663547367250    0.241030151633
              32 C      6.139300836183   -5.273968349144    0.275538003171
              33 C     11.198531969991    0.720043392969   -1.132080410953
              34 C     11.941001994788    1.439133033995   -0.185038107721
              35 C     13.327529875117    1.529401352969   -0.292303548221
              36 C     13.990460226825    0.906607261470   -1.350041568503
              37 C     13.259845646640    0.193157437714   -2.300472529698
              38 C     11.873594495163    0.098813805882   -2.192079614443
              39 C      9.514512997872    3.063763816283   -1.417505634218
              40 C      8.495894349285    3.959165273141   -1.342645102007
              41 C      5.998616517806    5.299065401325   -0.725258620195
              42 C      5.212514010304    5.948402548760   -1.686909474818
              43 C      5.123320676368    7.339205540648   -1.705942621284
              44 C      5.813239629200    8.098505726035   -0.760554018020
              45 C      6.595544403125    7.460652340192    0.202504282779
              46 C      6.690837789812    6.070189521347    0.218338440401
              47 N      4.861133537173    1.696586528679   -0.452148256818
              48 H     -2.395275993659   -0.207267534379    0.477095542004
              49 H     -1.482591550532    1.046915565755   -1.474068084557
              50 H      0.971686034049    1.230595849055   -1.797376745704
              51 H      1.619964933387   -1.094194380923    1.768602255799
              52 H     -0.832961042764   -1.275021412914    2.099496953058
              53 H      3.547902567323    4.724892072385    0.132931071250
              54 H     10.987570847262   -1.888624946484   -0.613475614297
              55 H      9.204979329908   -3.920938105619   -0.489978990076
              56 Ni     6.317215306325    0.400792132479   -0.688278158909
              57 H      3.981229747074   -4.231616648753   -0.989459735768
              58 H      1.968438513505   -2.446528470101   -0.687543282105
              59 H      7.594130452382   -4.545261485920   -2.714536595720
              60 H      7.769343936865   -7.021523081998   -2.780916234754
              61 H      6.906689731169   -8.385836672894   -0.882145304061
              62 H      5.863256150897   -7.255125796707    1.078477689568
              63 H      5.686421056551   -4.779240503970    1.138203797793
              64 H     11.423627841511    1.921994924287    0.647571266926
              65 H     13.893551295689    2.086899595142    0.457988255264
              66 H     15.077596549597    0.978023469485   -1.434383991737
              67 H     13.771975945064   -0.291885342506   -3.135061422707
              68 H     11.301804326211   -0.455454277901   -2.940242134657
              69 H     10.556881445333    3.247006993059   -1.666887602193
              70 H      8.526731427059    5.032086205482   -1.515970872013
              71 H      4.674087801156    5.354107806050   -2.429263311665
              72 H      4.512185217101    7.832499697549   -2.465766130538
              73 H      5.741120807318    9.188809421926   -0.774365265421
              74 H      7.135066081405    8.049136577166    0.948669605368
              75 H      7.302322246176    5.571379735674    0.974282454078
              76 H      1.781760809586    2.692944480393    0.422070821319
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     10 
    Coordinates:
               0 C     -1.305658335333   -0.130923239842    0.388870880503
               1 C     -0.805830184308    0.608712561602   -0.683353054319
               2 C      0.569684530710    0.717545787187   -0.878271035686
               3 C      1.465572660160    0.083247510010   -0.006121514032
               4 C      0.953485636648   -0.659897070789    1.066615479843
               5 C     -0.422159019153   -0.763243512660    1.264038418359
               6 C      2.933338965837    0.184992363440   -0.219710637121
               7 C      3.550745437705    1.429754533993   -0.139863696683
               8 C      2.848843311486    2.638954207496    0.194146709648
               9 C      3.732309908606    3.657935128261    0.032242109276
              10 C      4.972453998421    3.064373216144   -0.386794708273
              11 C      6.095653443018    3.811206105974   -0.728781882215
              12 C      7.313476550976    3.207642295708   -1.024734542195
              13 N      7.597781776257    1.868785243971   -0.900735521858
              14 C      8.949313123826    1.769625280849   -1.126747334399
              15 C      9.717334844588    0.616704423192   -0.989505925786
              16 C      9.133275890666   -0.626444701642   -0.765072700651
              17 C      9.893298050566   -1.833163963625   -0.583886522795
              18 C      8.997596626819   -2.853012923460   -0.538150519276
              19 C      7.694839574266   -2.262538116673   -0.680257247129
              20 N      7.784845452309   -0.894484268648   -0.769120083367
              21 C      6.524422466117   -3.011117842459   -0.761765081037
              22 C      5.270566280693   -2.407780346709   -0.777480071732
              23 C      4.042406845323   -3.144974825408   -0.895946946176
              24 C      3.034571634343   -2.249802600780   -0.728371707472
              25 C      3.652556914165   -0.969408201168   -0.515765679281
              26 N      5.020434022935   -1.068458308366   -0.595194780001
              27 C      6.621701759612   -4.493501515135   -0.816286404852
              28 C      7.262229109651   -5.124628351684   -1.891733598283
              29 C      7.363939529390   -6.513650005249   -1.939087763831
              30 C      6.830997420655   -7.290763144692   -0.910401742849
              31 C      6.192095028316   -6.672002511017    0.164307090956
              32 C      6.086179183092   -5.283111114625    0.210709553538
              33 C     11.196289347681    0.717843758945   -1.101069748953
              34 C     11.926001780125    1.480291316357   -0.177823373346
              35 C     13.313118458471    1.572501019275   -0.274282321886
              36 C     13.989577433767    0.909655510314   -1.298688592604
              37 C     13.272030988382    0.153435458305   -2.225783046661
              38 C     11.885337874909    0.056540241704   -2.127545146399
              39 C      9.503996007586    3.049149739941   -1.475768429873
              40 C      8.483993183334    3.944269532635   -1.416640190370
              41 C      5.997823430019    5.295219990640   -0.757090344443
              42 C      5.170533348335    5.938439812791   -1.687818283490
              43 C      5.081950956896    7.329183870058   -1.713205599674
              44 C      5.814027314374    8.094836319424   -0.805382068915
              45 C      6.637524798821    7.463230477491    0.127000501826
              46 C      6.731709722755    6.072840520032    0.149195744364
              47 N      4.864660375285    1.695535265390   -0.444128556460
              48 H     -2.384318457035   -0.215783383087    0.541758100508
              49 H     -1.491624446498    1.101726547129   -1.376739987197
              50 H      0.959013243912    1.291520079197   -1.722625982196
              51 H      1.643545639730   -1.154002390222    1.754987809654
              52 H     -0.805615634456   -1.341225498381    2.108446744676
              53 H      3.571011345735    4.722178715892    0.186413280516
              54 H     10.976423386099   -1.883826416323   -0.504102940682
              55 H      9.191514391513   -3.915290992100   -0.410578403308
              56 Ni     6.315006812847    0.401036295599   -0.687371606144
              57 H      3.971161096550   -4.213714130320   -1.083145128831
              58 H      1.962461022140   -2.429370722238   -0.752909003057
              59 H      7.678498056560   -4.516776176634   -2.698799981287
              60 H      7.861623563777   -6.991707394159   -2.786353832559
              61 H      6.913663971806   -8.379782116862   -0.946427594024
              62 H      5.776759544834   -7.274138610999    0.976091904835
              63 H      5.593694583544   -4.799542695160    1.057805886509
              64 H     11.397738810684    1.995213381506    0.628268641451
              65 H     13.868859971350    2.163745543309    0.457654996460
              66 H     15.077176766584    0.982937087031   -1.375004390542
              67 H     13.794948447193   -0.362893196104   -3.034460341499
              68 H     11.323752280515   -0.530108899293   -2.858514992937
              69 H     10.543837793268    3.227845639391   -1.738742672624
              70 H      8.511335346215    5.012336556006   -1.618442425524
              71 H      4.599226136729    5.339592323393   -2.401394847367
              72 H      4.438358660245    7.817595586883   -2.449026014187
              73 H      5.742509692741    9.185118053588   -0.824386059340
              74 H      7.209890926327    8.056515251568    0.844338010360
              75 H      7.375079937094    5.578786226172    0.881428971180
              76 H      1.809387414450    2.691250427170    0.508905823717
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     11 
    Coordinates:
               0 C     -1.299128715909   -0.133540846281    0.419996795662
               1 C     -0.804919603092    0.629489959822   -0.638324120042
               2 C      0.569482050117    0.740211084160   -0.839975194587
               3 C      1.469816042850    0.084383601209    0.011384751205
               4 C      0.963263996252   -0.681991199775    1.070457776654
               5 C     -0.411204958923   -0.787544770155    1.274466022212
               6 C      2.935819024366    0.186738313005   -0.209500484336
               7 C      3.557058484455    1.429088635703   -0.122743486016
               8 C      2.860756929542    2.637455669415    0.223846704726
               9 C      3.743317807965    3.656277658936    0.055001832850
              10 C      4.976845890236    3.063432762523   -0.383410260589
              11 C      6.095200602445    3.809796471050   -0.743118820270
              12 C      7.310505497666    3.203011156976   -1.044567925954
              13 N      7.595758576179    1.865636942125   -0.903783781926
              14 C      8.947468112896    1.765070322775   -1.129458802923
              15 C      9.716567023912    0.615147518369   -0.972807779663
              16 C      9.129954743327   -0.625028276387   -0.738918215399
              17 C      9.886747106024   -1.830211083926   -0.538530090183
              18 C      8.990349647250   -2.850111431985   -0.503078435103
              19 C      7.690274825871   -2.260803433393   -0.669732341027
              20 N      7.781225461659   -0.892775654163   -0.762023127477
              21 C      6.521239382175   -3.009556350349   -0.772543555154
              22 C      5.268582810602   -2.403513267173   -0.795851762959
              23 C      4.039438842768   -3.135974992222   -0.930216599712
              24 C      3.032872272000   -2.241605784900   -0.750721740780
              25 C      3.652645760572   -0.965461561776   -0.520315690871
              26 N      5.020624535498   -1.065318158857   -0.599240401154
              27 C      6.619331322726   -4.490996241349   -0.836035533374
              28 C      7.282575377713   -5.113854166329   -1.902864214253
              29 C      7.385165595308   -6.502408816069   -1.959530410469
              30 C      6.830523197569   -7.287785863032   -0.948685616337
              31 C      6.169607238580   -6.677594998067    0.117718628670
              32 C      6.062136724035   -5.289226832707    0.172970872756
              33 C     11.195512663442    0.715655393244   -1.076754972803
              34 C     11.919539160899    1.495452319053   -0.163297063500
              35 C     13.306827243612    1.589516568371   -0.255172133914
              36 C     13.989310015288    0.912401564545   -1.266196901616
              37 C     13.277676886482    0.138342560432   -2.183129907774
              38 C     11.890981788913    0.038659928083   -2.088673854255
              39 C      9.499937450937    3.039445471186   -1.498964566709
              40 C      8.478925265933    3.934234999813   -1.452095327011
              41 C      5.996441144069    5.292924434922   -0.779203401241
              42 C      5.135334831734    5.929864734465   -1.683343626694
              43 C      5.045695237869    7.320362057132   -1.715191128674
              44 C      5.811345047066    8.092634121218   -0.841337149188
              45 C      6.668607917168    7.467611444214    0.064664903002
              46 C      6.762886619729    6.077466661323    0.093979174709
              47 N      4.867904232090    1.694485061209   -0.442101360875
              48 H     -2.376913155905   -0.219870449478    0.578039663639
              49 H     -1.494270506435    1.139379584415   -1.315759898849
              50 H      0.954254629747    1.331838540271   -1.674123362766
              51 H      1.656843754089   -1.192606117812    1.742983916506
              52 H     -0.790213524312   -1.383909645809    2.107996059415
              53 H      3.584179424750    4.719942162197    0.215266846734
              54 H     10.968402937246   -1.881182363167   -0.440573221779
              55 H      9.183095937872   -3.911571503105   -0.367370712077
              56 Ni     6.315058595923    0.401162965215   -0.679254108109
              57 H      3.965629536156   -4.201582897591   -1.133393678090
              58 H      1.960568675719   -2.419690759868   -0.779529793487
              59 H      7.715173089595   -4.499707603141   -2.696488624603
              60 H      7.900458178709   -6.973507158915   -2.800164348589
              61 H      6.914133366631   -8.376471738806   -0.991736689725
              62 H      5.737689348808   -7.286252308003    0.915941294494
              63 H      5.552555857266   -4.812985260335    1.014056605075
              64 H     11.386392245316    2.023172323285    0.631228132047
              65 H     13.857865751978    2.194384487373    0.469145348826
              66 H     15.076992248315    0.987775344337   -1.339410618557
              67 H     13.805301046396   -0.389734246785   -2.981083030224
              68 H     11.334321844755   -0.561885992669   -2.812109480482
              69 H     10.538946469142    3.215988738945   -1.766808354102
              70 H      8.505746800671    4.999014038457   -1.670478501639
              71 H      4.538499769928    5.326567680837   -2.371779973239
              72 H      4.375347592644    7.803472464346   -2.430310863714
              73 H      5.739290659399    9.182752465094   -0.865853000074
              74 H      7.266911353652    8.065846630758    0.756239864274
              75 H      7.431428368917    5.588542381435    0.806756641632
              76 H      1.825280356716    2.690404570590    0.551360260336
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     12 
    Coordinates:
               0 C     -1.298484469429   -0.132101480581    0.422973865216
               1 C     -0.804456811400    0.628684420812   -0.636969140644
               2 C      0.569900687478    0.738939073452   -0.839216211522
               3 C      1.470340820228    0.084948130128    0.013415348025
               4 C      0.963918908626   -0.678769025005    1.074539323788
               5 C     -0.410491112163   -0.784046993769    1.278880785121
               6 C      2.935872969523    0.187066473227   -0.208087302501
               7 C      3.557122000966    1.430012473740   -0.125833481824
               8 C      2.860004079143    2.638117494171    0.218876214950
               9 C      3.742036465774    3.657334648585    0.048291719320
              10 C      4.976147614801    3.064452478402   -0.387715393971
              11 C      6.095796887381    3.811525845328   -0.743977015308
              12 C      7.312727318555    3.203709058825   -1.039180337658
              13 N      7.596603079977    1.865678191151   -0.897838432774
              14 C      8.949128140068    1.765726405972   -1.120914708083
              15 C      9.718024027207    0.614980381429   -0.968817803759
              16 C      9.130582205770   -0.626030666690   -0.740786387198
              17 C      9.887537524597   -1.831517146143   -0.545672764072
              18 C      8.990816643462   -2.851556802627   -0.512832247977
              19 C      7.690971261429   -2.261369848569   -0.675041171420
              20 N      7.781418943704   -0.892920367710   -0.765048706013
              21 C      6.521571015856   -3.010413842777   -0.774691491885
              22 C      5.269021497919   -2.403544987355   -0.792480008018
              23 C      4.040225111825   -3.136667558221   -0.922375262820
              24 C      3.033738761999   -2.242043399605   -0.742696112979
              25 C      3.653812188213   -0.965970542441   -0.514739334851
              26 N      5.022029476848   -1.064696178258   -0.595964902486
              27 C      6.619235564868   -4.491436774248   -0.839070054413
              28 C      7.276769331154   -5.113796197284   -1.909739487323
              29 C      7.378276077136   -6.502381828058   -1.968143565612
              30 C      6.828741729476   -7.288364547444   -0.954990301666
              31 C      6.174464932297   -6.678622701023    0.115758562689
              32 C      6.067817728876   -5.290292748695    0.172637570200
              33 C     11.196742478603    0.714983827353   -1.071638261446
              34 C     11.921894636561    1.488550481785   -0.154015214294
              35 C     13.309224491507    1.582104746790   -0.246386335032
              36 C     13.990690071024    0.910278051112   -1.261621528292
              37 C     13.277843473260    0.142111412150   -2.182521918889
              38 C     11.891070099414    0.043082811486   -2.087715601256
              39 C      9.503390165533    3.039732342969   -1.486953160718
              40 C      8.482246801253    3.934747875777   -1.443123068651
              41 C      5.995682872066    5.293905164393   -0.782626793973
              42 C      5.132314874930    5.927977608038   -1.686888589922
              43 C      5.040616397455    7.318214494654   -1.721607783497
              44 C      5.805797221386    8.093576244627   -0.850089844247
              45 C      6.664844520032    7.471746218264    0.056402397121
              46 C      6.761357323550    6.081904219362    0.088513212537
              47 N      4.868444178911    1.695101349306   -0.445020876465
              48 H     -2.376227085882   -0.217970964515    0.581420307141
              49 H     -1.493865747134    1.137185907224   -1.315347619200
              50 H      0.954421078481    1.328293061815   -1.675032853917
              51 H      1.657622704074   -1.187446087217    1.748343330377
              52 H     -0.789382748967   -1.378389790442    2.113895813630
              53 H      3.581676736231    4.720811582933    0.208322534015
              54 H     10.969291556292   -1.883487764055   -0.449547443401
              55 H      9.184044269571   -3.913454860126   -0.381367953664
              56 Ni     6.316367292918    0.401269820038   -0.674303669587
              57 H      3.965596599353   -4.202571939429   -1.123654711360
              58 H      1.961578219806   -2.421015597288   -0.768811965510
              59 H      7.705403546482   -4.499358203920   -2.705269304650
              60 H      7.888737826465   -6.972936075221   -2.811983725178
              61 H      6.911522676861   -8.377054608192   -0.999381637762
              62 H      5.746891571387   -7.287627452582    0.916028395618
              63 H      5.562965781713   -4.814769173601    1.016952467963
              64 H     11.389676078242    2.012352639647    0.643776521868
              65 H     13.861158625410    2.182171852190    0.481189116500
              66 H     15.078381421224    0.985358400969   -1.335134993480
              67 H     13.804493970041   -0.381997270846   -2.983782996328
              68 H     11.333742852019   -0.553787001826   -2.813687761328
              69 H     10.543334286832    3.216775292366   -1.750950562478
              70 H      8.510858893928    4.999473217135   -1.661137832888
              71 H      4.536123244894    5.322754063749   -2.374104612871
              72 H      4.368754499433    7.798644773245   -2.437070965516
              73 H      5.731953779159    9.183499559140   -0.876767854813
              74 H      7.262673521282    8.072289280311    0.746387770152
              75 H      7.429987729775    5.595631497024    0.802926097056
              76 H      1.824634376015    2.691487573139    0.546671764608
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     13 
    Coordinates:
               0 C     -1.296162353332   -0.131744524753    0.437870442940
               1 C     -0.804295010161    0.631829203371   -0.621037241030
               2 C      0.569630503455    0.742232837098   -0.826112038399
               3 C      1.471829310212    0.085499259369    0.022610416212
               4 C      0.967490563558   -0.681054248819    1.082728956241
               5 C     -0.406472001941   -0.786404649635    1.289924466483
               6 C      2.936663734141    0.187560253131   -0.202201412496
               7 C      3.558437849193    1.430704458051   -0.121414459993
               8 C      2.862052903384    2.638983213515    0.223667199417
               9 C      3.743705842328    3.658274200300    0.049760317929
              10 C      4.976335744180    3.065128356949   -0.389862801828
              11 C      6.095751795915    3.811890504289   -0.749513379838
              12 C      7.312891608341    3.202969312280   -1.043298255199
              13 N      7.596638882360    1.865373701572   -0.897093602051
              14 C      8.949492183495    1.765002516092   -1.118104095158
              15 C      9.718446699311    0.614375561960   -0.962601464398
              16 C      9.130394904261   -0.627015797471   -0.736094224013
              17 C      9.886597247233   -1.832804115614   -0.540451380809
              18 C      8.989373507126   -2.852949906636   -0.512302011746
              19 C      7.690264183966   -2.262116715431   -0.677201404196
              20 N      7.781225008491   -0.893581807581   -0.764440557986
              21 C      6.520399555854   -3.010690838732   -0.780153799278
              22 C      5.267972506448   -2.402834428503   -0.796618489087
              23 C      4.038912327924   -3.134900968530   -0.928150145590
              24 C      3.032847521810   -2.240519427082   -0.742667025978
              25 C      3.653854776651   -0.965470914122   -0.512465092633
              26 N      5.021919070518   -1.064347158653   -0.595830485382
              27 C      6.617754452421   -4.491384792724   -0.848206666736
              28 C      7.277462188491   -5.110870156235   -1.919218223399
              29 C      7.379444229863   -6.499287870409   -1.981027140868
              30 C      6.828313395869   -7.288054028024   -0.970929221304
              31 C      6.171863904796   -6.681200546699    0.100106289737
              32 C      6.064867594371   -5.293045543977    0.160451719331
              33 C     11.197280382305    0.714699975754   -1.061705182396
              34 C     11.920090676516    1.489803329711   -0.143631444846
              35 C     13.307641265124    1.583354661842   -0.232871746669
              36 C     13.991672273189    0.910137134779   -1.245470362883
              37 C     13.281108244274    0.140672928263   -2.167051509740
              38 C     11.894109739596    0.041636464857   -2.075373766053
              39 C      9.504191129556    3.037548155605   -1.487733063944
              40 C      8.482726288148    3.932817613082   -1.448037768393
              41 C      5.994962434373    5.293761371704   -0.791885834535
              42 C      5.127594067320    5.924875136183   -1.694567018143
              43 C      5.034703147921    7.314902849093   -1.732897008673
              44 C      5.802737931209    8.093403077974   -0.866725240955
              45 C      6.665863864380    7.474767504716    0.038080994354
              46 C      6.763512002931    6.085154402172    0.073813908933
              47 N      4.868751658147    1.695708728526   -0.444977326578
              48 H     -2.373573539518   -0.217691332505    0.598513619946
              49 H     -1.495049397340    1.142491323682   -1.296413470154
              50 H      0.952373862194    1.333686414960   -1.661240255660
              51 H      1.662574467920   -1.191837977924    1.753504366248
              52 H     -0.783688968393   -1.382995084765    2.124084000839
              53 H      3.583481025914    4.721718142386    0.210091506698
              54 H     10.968038910138   -1.885328585683   -0.441231730474
              55 H      9.182114021033   -3.915123335107   -0.382173505226
              56 Ni     6.316541176296    0.401166643389   -0.673766299881
              57 H      3.963321414304   -4.200077407794   -1.132852650607
              58 H      1.960614171588   -2.419330926074   -0.766890551580
              59 H      7.707751239653   -4.494317105421   -2.712216256949
              60 H      7.891675865341   -6.967461478450   -2.825115633001
              61 H      6.911421707071   -8.376612683486   -1.017976839979
              62 H      5.743099155496   -7.292334441954    0.898106113276
              63 H      5.558530046449   -4.819983115443    1.005259485442
              64 H     11.385910511411    2.014736431850    0.652115812875
              65 H     13.857755905213    2.184475999660    0.495209245890
              66 H     15.079515696210    0.985337913100   -1.316527018673
              67 H     13.809683546281   -0.384390358392   -2.966429374011
              68 H     11.338683894173   -0.556347209010   -2.801868490394
              69 H     10.544521815569    3.214032919451   -1.750546399205
              70 H      8.511981260303    4.996822480177   -1.669466542819
              71 H      4.529252230310    5.317530259694   -2.378012831795
              72 H      4.359576003216    7.792662037296   -2.447064259633
              73 H      5.727996455263    9.183183366253   -0.896270305759
              74 H      7.266050917886    8.077666318579    0.723942677892
              75 H      7.435015738523    5.601524245537    0.787319319651
              76 H      1.827778895535    2.692788291842    0.554657499174
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     14 
    Coordinates:
               0 C     -1.290913004778   -0.131914606535    0.468652653763
               1 C     -0.804045184101    0.633962928167   -0.590868203950
               2 C      0.568886022960    0.744985903316   -0.802088538247
               3 C      1.475169863326    0.086670406087    0.041154716430
               4 C      0.975712412797   -0.682475611064    1.101747599932
               5 C     -0.397239407732   -0.788425380444    1.315085702502
               6 C      2.938701951503    0.188851457089   -0.190663975696
               7 C      3.560986251301    1.432422579624   -0.114395897485
               8 C      2.865960218674    2.641477792936    0.230398810394
               9 C      3.746122525618    3.660791604551    0.047163027149
              10 C      4.976894607296    3.066491798245   -0.395556245719
              11 C      6.096065458144    3.812161670831   -0.760137532652
              12 C      7.313786912186    3.201600430017   -1.049600940958
              13 N      7.597159017256    1.864759530439   -0.895507294717
              14 C      8.950792359441    1.763605881229   -1.111154818770
              15 C      9.719381749850    0.612982071924   -0.950557780237
              16 C      9.130229759163   -0.629178876430   -0.729034057582
              17 C      9.884973292685   -1.836058832143   -0.534910147056
              18 C      8.986888254724   -2.856083075879   -0.515975329377
              19 C      7.688952034014   -2.263634919759   -0.683475314957
              20 N      7.781078992936   -0.894954380868   -0.764168897808
              21 C      6.518153837933   -3.010840042117   -0.791075903969
              22 C      5.266088252668   -2.401434188389   -0.803080732494
              23 C      4.036221967589   -3.131959923370   -0.933713020703
              24 C      3.031297770419   -2.237635310761   -0.739411833333
              25 C      3.654234196955   -0.964292036742   -0.506181687177
              26 N      5.021850000059   -1.063657627677   -0.594866818920
              27 C      6.614596190541   -4.491051928313   -0.866548180245
              28 C      7.275870737785   -5.105172057439   -1.939716510306
              29 C      7.377974815700   -6.493262364910   -2.008440373180
              30 C      6.825438613968   -7.287212179705   -1.003204088020
              31 C      6.167343583044   -6.685743532407    0.069839411489
              32 C      6.060243462076   -5.297914083089    0.137100659546
              33 C     11.198570555367    0.713975236836   -1.042148339746
              34 C     11.916506862984    1.490126896878   -0.121241814813
              35 C     13.304437858161    1.584265487259   -0.203926208977
              36 C     13.993706554185    0.910876243122   -1.212837625224
              37 C     13.287961362171    0.140678593612   -2.137532096860
              38 C     11.900601552120    0.040909915728   -2.052340394126
              39 C      9.506930800608    3.034312648507   -1.484211358335
              40 C      8.484656623850    3.929546795906   -1.454123078157
              41 C      5.993849859828    5.293267965581   -0.810240041289
              42 C      5.122050093396    5.918276179798   -1.713119046620
              43 C      5.026603197815    7.307870456724   -1.758819391484
              44 C      5.796598379764    8.092547114525   -0.900011229326
              45 C      6.664186343427    7.480296704180    0.004901847906
              46 C      6.764225721283    6.091132089562    0.048038485321
              47 N      4.869529935280    1.697012727925   -0.445352473877
              48 H     -2.367559438132   -0.218377732220    0.634055221317
              49 H     -1.497937575196    1.145938419163   -1.262016243322
              50 H      0.947579061837    1.338020260040   -1.637912998086
              51 H      1.673997675969   -1.194776496991    1.768029255876
              52 H     -0.770550849129   -1.386998934962    2.149569905454
              53 H      3.585669831582    4.724588293524    0.204819127262
              54 H     10.965902251624   -1.889860080533   -0.430914225686
              55 H      9.178607822885   -3.918934196655   -0.389827976904
              56 Ni     6.317021350710    0.400993650025   -0.674008091388
              57 H      3.958727158102   -4.196098761414   -1.143020345794
              58 H      1.958887016153   -2.415900012362   -0.759865591636
              59 H      7.707598067804   -4.484683266131   -2.728859066660
              60 H      7.891523386560   -6.957031939864   -2.854167488504
              61 H      6.908582440998   -8.375522791003   -1.055659115301
              62 H      5.737477864116   -7.300860250878    0.864175470321
              63 H      5.552756467925   -4.829366951286    0.983737547680
              64 H     11.378252432229    2.015379315587    0.671541564296
              65 H     13.850728918131    2.186110106413    0.526442007844
              66 H     15.081824050626    0.986693512752   -1.278729529560
              67 H     13.820551866167   -0.384278876344   -2.934307048663
              68 H     11.349067936916   -0.557410116778   -2.781493450020
              69 H     10.548374482480    3.210064847028   -1.743013373521
              70 H      8.515095137617    4.992317544175   -1.681289457898
              71 H      4.522073100579    5.306481486268   -2.391152485562
              72 H      4.347798732703    7.780331332431   -2.473030579069
              73 H      5.719906587965    9.182020348965   -0.935312133704
              74 H      7.266032954471    8.087882244274    0.685149172236
              75 H      7.438944979969    5.612725019297    0.762051717562
              76 H      1.833590833657    2.696375893374    0.566996569893
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     15 
    Coordinates:
               0 C     -1.275272765471   -0.133517639563    0.555816689179
               1 C     -0.803435977221    0.636762777476   -0.507265679548
               2 C      0.566378287553    0.749947009507   -0.736547013159
               3 C      1.484740962010    0.089763348475    0.092259399120
               4 C      1.000095406888   -0.684373000623    1.156134997825
               5 C     -0.369711202759   -0.792511145123    1.387530764497
               6 C      2.944589668531    0.192673393014   -0.159634181064
               7 C      3.567505911090    1.437238711409   -0.097405891259
               8 C      2.875744100492    2.649087604103    0.243805097965
               9 C      3.751863899087    3.667716035289    0.035819343274
              10 C      4.977980390185    3.069779755839   -0.414186208099
              11 C      6.096555427317    3.811786299982   -0.790930648887
              12 C      7.316177541860    3.197577881431   -1.066369675759
              13 N      7.598491461277    1.862863643652   -0.892076062356
              14 C      8.954426679675    1.759754508899   -1.090841122622
              15 C      9.721207311594    0.609031500717   -0.917495679567
              16 C      9.129086968141   -0.634805951007   -0.711209237418
              17 C      9.879759720952   -1.845112155909   -0.523094634293
              18 C      8.979765222654   -2.864194088065   -0.529600783651
              19 C      7.684696706398   -2.267181466989   -0.701994954508
              20 N      7.780118610114   -0.898239164505   -0.764471967134
              21 C      6.511668609568   -3.010247599449   -0.820964229798
              22 C      5.260730099071   -2.397412219843   -0.819145881950
              23 C      4.028251126832   -3.123821413102   -0.945640767057
              24 C      3.027086502987   -2.230192528094   -0.726566895900
              25 C      3.655216988985   -0.960785550471   -0.487624309902
              26 N      5.021358867214   -1.061639274249   -0.592321028462
              27 C      6.605857530952   -4.489150192857   -0.917047710428
              28 C      7.268695821671   -5.088461626036   -1.997698792960
              29 C      7.370836509774   -6.475452325441   -2.085719650443
              30 C      6.816999704836   -7.283500671828   -1.092516020597
              31 C      6.157525556085   -6.696897568231   -0.012120298668
              32 C      6.050389844984   -5.310146870335    0.074430923145
              33 C     11.201347978391    0.711609262941   -0.988393823032
              34 C     11.905656437953    1.487898135662   -0.057261384653
              35 C     13.294421720534    1.584463535343   -0.121596266026
              36 C     13.998143431720    0.913724788642   -1.122187942436
              37 C     13.305989785311    0.143882871891   -2.057476995025
              38 C     11.917839046342    0.041463470110   -1.990552805191
              39 C      9.514741579070    3.026192117219   -1.471231339394
              40 C      8.490939077699    3.920938262321   -1.466814989393
              41 C      5.990953980888    5.291157168177   -0.861980576379
              42 C      5.112141808572    5.900049127771   -1.769436621589
              43 C      5.010653818711    7.288347617143   -1.835017551393
              44 C      5.781580500703    8.088740490186   -0.991702531788
              45 C      6.656153766169    7.493105836409   -0.082369666743
              46 C      6.762018610867    6.105243643639   -0.019420329810
              47 N      4.871305649127    1.700219228072   -0.447615276933
              48 H     -2.349508060330   -0.221763453875    0.735290235906
              49 H     -1.506699866021    1.150322053632   -1.167341382483
              50 H      0.933009629703    1.345759864378   -1.575702383379
              51 H      1.707882454653   -1.198878309950    1.810593252421
              52 H     -0.731237636083   -1.394873139438    2.224454442237
              53 H      3.590834045616    4.732738256926    0.184302388087
              54 H     10.959255825867   -1.902650048597   -0.406964757931
              55 H      9.168765330873   -3.928901703825   -0.415511031875
              56 Ni     6.317905017233    0.400684505961   -0.675314816788
              57 H      3.945470779509   -4.185062616209   -1.167202148428
              58 H      1.954255996408   -2.406970534218   -0.735916493883
              59 H      7.701935625417   -4.457247950893   -2.777475062937
              60 H      7.885639317788   -6.927138430809   -2.937226364839
              61 H      6.900177655525   -8.370983381800   -1.160016813360
              62 H      5.726802050776   -7.322882550642    0.773219110039
              63 H      5.542249205942   -4.853918565644    0.927381124630
              64 H     11.356072367544    2.011434853437    0.728843942925
              65 H     13.829947608610    2.186372772071    0.616669723228
              66 H     15.086881936563    0.991653486800   -1.173601716487
              67 H     13.849809548696   -0.378515937193   -2.848314143727
              68 H     11.377190622518   -0.555903910302   -2.728540313885
              69 H     10.559277537115    3.200144744498   -1.718444121145
              70 H      8.524745816390    4.980516215133   -1.707954691815
              71 H      4.511121812474    5.276560837368   -2.435806369082
              72 H      4.326083684130    7.747174308097   -2.552606456189
              73 H      5.700180927436    9.177262646672   -1.042390429678
              74 H      7.258854158288    8.112738296717    0.586165087651
              75 H      7.441497371989    5.640322699671    0.698996121688
              76 H      1.848128313538    2.707409436889    0.593998329872
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     16 
    Coordinates:
               0 C     -1.236542347787   -0.137165740181    0.746225092718
               1 C     -0.798468556449    0.638476111633   -0.327320297063
               2 C      0.563587362178    0.756597300183   -0.596458616024
               3 C      1.508236692148    0.096798345506    0.202970108417
               4 C      1.056973333576   -0.683819420655    1.276806503508
               5 C     -0.305032477589   -0.796994459237    1.548044031475
               6 C      2.959300009443    0.201468605362   -0.092651415334
               7 C      3.582133764310    1.448197974344   -0.063289333983
               8 C      2.896489457158    2.666795331453    0.266004463305
               9 C      3.762769865333    3.682404586414    0.003981641232
              10 C      4.980220237023    3.075654401896   -0.456658541062
              11 C      6.098251942749    3.808729497030   -0.856842360501
              12 C      7.322621674017    3.188234222831   -1.098662959715
              13 N      7.601762236392    1.858525734387   -0.883741125289
              14 C      8.962145891870    1.751769250264   -1.043837205732
              15 C      9.723622713601    0.600062421257   -0.846569063586
              16 C      9.125715227764   -0.647171708360   -0.676176743116
              17 C      9.867858505277   -1.865278656214   -0.505077559372
              18 C      8.964711637867   -2.880739363738   -0.565936973711
              19 C      7.675413262309   -2.273488547565   -0.744994393004
              20 N      7.777745075656   -0.904792064924   -0.766575460824
              21 C      6.497461678554   -3.006822024987   -0.885857312907
              22 C      5.249143844744   -2.387944537368   -0.850857988913
              23 C      4.010787251420   -3.106038215061   -0.964194342348
              24 C      3.019333336941   -2.214903272822   -0.691826311836
              25 C      3.658744452840   -0.953166425159   -0.444477451791
              26 N      5.020805759483   -1.057071981609   -0.585827088560
              27 C      6.586491080215   -4.482090866729   -1.026776556311
              28 C      7.248122395090   -5.049085266667   -2.125600665309
              29 C      7.349454223979   -6.432785363381   -2.255804974259
              30 C      6.796483735989   -7.270631922545   -1.287121574811
              31 C      6.138619160342   -6.716438234263   -0.188793721588
              32 C      6.032392565006   -5.332924056475   -0.060004327323
              33 C     11.204992841796    0.705783428111   -0.872387981842
              34 C     11.879044540580    1.477137354750    0.084677723886
              35 C     13.268738379370    1.579570713618    0.060828531675
              36 C     14.003572992473    0.920174747852   -0.924657563839
              37 C     13.341650088871    0.156184169133   -1.886416953882
              38 C     11.952647067433    0.047527278035   -1.859862680612
              39 C      9.532521704550    3.010374389621   -1.434265172558
              40 C      8.506818548602    3.902715101058   -1.485717834342
              41 C      5.985171325648    5.283651739824   -0.974405177409
              42 C      5.097208957013    5.856261455621   -1.897034330104
              43 C      4.982470221936    7.240629254473   -2.006740095472
              44 C      5.749102202922    8.074737776222   -1.192702334853
              45 C      6.632502374281    7.516157668688   -0.268361265030
              46 C      6.751249664162    6.132191118155   -0.161392365935
              47 N      4.875471784809    1.706606040455   -0.452920819446
              48 H     -2.304757002794   -0.229473480083    0.956819534665
              49 H     -1.522230104615    1.151928102921   -0.964915164699
              50 H      0.903210961830    1.355142109656   -1.444869754225
              51 H      1.785436497565   -1.199594444396    1.907162507478
              52 H     -0.640081843110   -1.404194921976    2.392433575161
              53 H      3.599757125387    4.750148527888    0.128939834440
              54 H     10.944022044307   -1.931723525776   -0.365382096824
              55 H      9.148316992012   -3.949056238188   -0.480064584004
              56 Ni     6.320009419499    0.400119670158   -0.677523719890
              57 H      3.916031031499   -4.160873246404   -1.210113505520
              58 H      1.946098430360   -2.388910153252   -0.675319696980
              59 H      7.681607869069   -4.395174550026   -2.886352610253
              60 H      7.863373995595   -6.858209211495   -3.121290109560
              61 H      6.879065703517   -8.355618225270   -1.387561302771
              62 H      5.708894821265   -7.365446722726    0.578198829691
              63 H      5.526475792672   -4.903394629387    0.807984671117
              64 H     11.304976280471    1.992393117755    0.858643223062
              65 H     13.780363663700    2.177600259746    0.818963480660
              66 H     15.092966052279    1.003065517519   -0.944216274329
              67 H     13.909797164610   -0.356397502418   -2.666480504851
              68 H     11.436140028287   -0.543919388826   -2.619514583274
              69 H     10.583672336263    3.181417880133   -1.653851459904
              70 H      8.548693143300    4.955458313468   -1.753921024524
              71 H      4.498805183781    5.207095526483   -2.540903908759
              72 H      4.290385289784    7.669333647750   -2.735667207981
              73 H      5.657364563326    9.160317003957   -1.277512259951
              74 H      7.231814320104    8.161882668344    0.378201163211
              75 H      7.436204801419    5.697252938137    0.570517127366
              76 H      1.878865516282    2.733547084526    0.642690715329
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     17 
    Coordinates:
               0 C     -1.191660177575   -0.140293767323    0.935557882226
               1 C     -0.787531437381    0.640972391442   -0.147147832069
               2 C      0.565585734177    0.763884312909   -0.455955449724
               3 C      1.535542059842    0.104068858508    0.312971751264
               4 C      1.117803511228   -0.683286106677    1.395479616860
               5 C     -0.235220388723   -0.801357520090    1.706370119543
               6 C      2.976483742258    0.210344493650   -0.026217856867
               7 C      3.598165175840    1.459247286912   -0.029477592042
               8 C      2.918595191973    2.684418166290    0.288029830161
               9 C      3.773658088859    3.695584342946   -0.027696370954
              10 C      4.982205276453    3.079923122056   -0.499077025809
              11 C      6.099974736320    3.803283667014   -0.922860969773
              12 C      7.328986268784    3.177558982503   -1.131245185929
              13 N      7.604195074404    1.854102007483   -0.875758416918
              14 C      8.967822189386    1.744024193621   -0.997149222039
              15 C      9.723233921671    0.591041207807   -0.775695627171
              16 C      9.120872641894   -0.659492290745   -0.641085683259
              17 C      9.854862347363   -1.884886624051   -0.486876404388
              18 C      8.949884034157   -2.895272990853   -0.602010297129
              19 C      7.666348656214   -2.277981326571   -0.787844606405
              20 N      7.775016650492   -0.910869007080   -0.768724267836
              21 C      6.483229841585   -3.000963922001   -0.950636770054
              22 C      5.237530463817   -2.377139814149   -0.882652558619
              23 C      3.993516080023   -3.087020050674   -0.982854822805
              24 C      3.013165302309   -2.199671129386   -0.657552671596
              25 C      3.663898540599   -0.945739677826   -0.401889313223
              26 N      5.020811860452   -1.052370114342   -0.579632080141
              27 C      6.566989358781   -4.471234633693   -1.136179153245
              28 C      7.227897927655   -5.005478048941   -2.251867169978
              29 C      7.328364053861   -6.384620596362   -2.424030887355
              30 C      6.775704546702   -7.251428453288   -1.481004668897
              31 C      6.118949918525   -6.730079245123   -0.366068719410
              32 C      6.013692261590   -5.351071355297   -0.195265219875
              33 C     11.204465703137    0.699721278131   -0.756314005997
              34 C     11.847374874382    1.466449118605    0.225382780574
              35 C     13.236801629296    1.574614377561    0.242127620697
              36 C     14.002421815678    0.926124313538   -0.726852119049
              37 C     13.371651772973    0.167696255871   -1.713780138862
              38 C     11.982989941036    0.052936342040   -1.727701106140
              39 C      9.548344716582    2.994646934642   -1.397527555134
              40 C      8.522347995686    3.883256878029   -1.504862145576
              41 C      5.979750087369    5.272286357357   -1.086646093624
              42 C      5.082556262485    5.808474021748   -2.022714750300
              43 C      4.954892162698    7.187427393106   -2.176205201027
              44 C      5.717621212573    8.053924767922   -1.392925348479
              45 C      6.609929523739    7.532547620769   -0.455358760740
              46 C      6.741229203319    6.153947414903   -0.304714253771
              47 N      4.879728614680    1.712482710210   -0.458444786488
              48 H     -2.252936295461   -0.236552890133    1.177124395946
              49 H     -1.531039114387    1.154637799924   -0.761398144701
              50 H      0.877997793061    1.365368991336   -1.312590522606
              51 H      1.866106963495   -1.200641803091    2.000834410764
              52 H     -0.543681666821   -1.413602798549    2.557201000571
              53 H      3.608161993371    4.765400918541    0.074194296110
              54 H     10.927056706190   -1.960819204356   -0.323663619428
              55 H      9.128861747753   -3.966277858883   -0.544145681276
              56 Ni     6.322002616305    0.399575462992   -0.679989695714
              57 H      3.886087868775   -4.134720246787   -1.252803213024
              58 H      1.940243714386   -2.371519681070   -0.615462302869
              59 H      7.662069899552   -4.329521007414   -2.992747273365
              60 H      7.841792278259   -6.783434284752   -3.302415455995
              61 H      6.857646756916   -8.332934114005   -1.614208031133
              62 H      5.689788343661   -7.401499552251    0.381716203444
              63 H      5.509619215436   -4.948658110432    0.686666569240
              64 H     11.249092516021    1.973787411117    0.986106828375
              65 H     13.723841190074    2.169008663193    1.019112296016
              66 H     15.091522042357    1.013870045567   -0.714469214884
              67 H     13.963915330802   -0.335393040760   -2.481973050036
              68 H     11.491389971324   -0.532781506731   -2.507962821588
              69 H     10.605221447135    3.163445821774   -1.589545515166
              70 H      8.573163530576    4.928380157268   -1.799897375637
              71 H      4.486445349056    5.134652595738   -2.642992860372
              72 H      4.255245246229    7.585893385261   -2.915010432574
              73 H      5.615800026752    9.135429974796   -1.511598594338
              74 H      7.206183058233    8.203369789633    0.168103056400
              75 H      7.431721039793    5.749194437401    0.439250211436
              76 H      1.911799225546    2.760388520028    0.690982094277
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     18 
    Coordinates:
               0 C     -1.176006504529   -0.139512211078    0.996106172863
               1 C     -0.783972602061    0.631946672357   -0.098059649832
               2 C      0.565946836503    0.755910016303   -0.420098031501
               3 C      1.545000888949    0.107408288078    0.347152645902
               4 C      1.139209587392   -0.670852066967    1.440685228583
               5 C     -0.210612315945   -0.789943097442    1.764857848967
               6 C      2.982560252890    0.213929764346   -0.006296980328
               7 C      3.601138536885    1.464261656365   -0.028441496425
               8 C      2.919935310126    2.692212552472    0.275269194903
               9 C      3.771683984655    3.701080241304   -0.056630685309
              10 C      4.980855804055    3.081858531287   -0.521122949343
              11 C      6.101559750582    3.801931123427   -0.942609132289
              12 C      7.333398939572    3.175752182387   -1.131452679792
              13 N      7.605663587512    1.853114872195   -0.868260329491
              14 C      8.970436214607    1.742304623838   -0.972820973941
              15 C      9.723164693892    0.586938711897   -0.754051922155
              16 C      9.120577917691   -0.665706157855   -0.641401968650
              17 C      9.853333465749   -1.894177829270   -0.505085932157
              18 C      8.947624324380   -2.901894112825   -0.636556967633
              19 C      7.664514462607   -2.280626767372   -0.812299156297
              20 N      7.774999256345   -0.914573072225   -0.774788825458
              21 C      6.478618558581   -3.000024803120   -0.970451793447
              22 C      5.234325519612   -2.375758304664   -0.882413990432
              23 C      3.988867059558   -3.085105836863   -0.967534653802
              24 C      3.013106207687   -2.198204608586   -0.627161546353
              25 C      3.667202319643   -0.944372808085   -0.380206965592
              26 N      5.021775107099   -1.051822616386   -0.572834480597
              27 C      6.559509578868   -4.468678445765   -1.170271045243
              28 C      7.204733952369   -4.992549801380   -2.299946500405
              29 C      7.304056359969   -6.370021765150   -2.485451856803
              30 C      6.765991346369   -7.245674531751   -1.542158124077
              31 C      6.124746958684   -6.734628088910   -0.413526924483
              32 C      6.020711921481   -5.357265423952   -0.229257023866
              33 C     11.204230902707    0.696888640826   -0.719602220940
              34 C     11.836677081792    1.452656799895    0.277131562381
              35 C     13.225678448749    1.563425992048    0.307459310354
              36 C     14.001232298350    0.928750894721   -0.662628460457
              37 C     13.380869509234    0.181784193156   -1.664834336778
              38 C     11.992679899501    0.064480376867   -1.692547795878
              39 C      9.556437979717    2.993296155274   -1.364329525795
              40 C      8.531599494102    3.881061351379   -1.489335491147
              41 C      5.979288314070    5.268856944452   -1.121399855507
              42 C      5.091098130723    5.792306394009   -2.073182525634
              43 C      4.958537055651    7.169069773674   -2.241183840282
              44 C      5.707526417368    8.046561807607   -1.456928595539
              45 C      6.590800446340    7.538076789421   -0.503858949895
              46 C      6.726773530857    6.161622618809   -0.338747743273
              47 N      4.880182047702    1.715458868408   -0.465391374318
              48 H     -2.234801987783   -0.236682246394    1.248064597487
              49 H     -1.534483971729    1.136889678617   -0.711069161539
              50 H      0.868684226235    1.349375692075   -1.285777159586
              51 H      1.894612778148   -1.180274909998    2.044044969811
              52 H     -0.509570879442   -1.394807676298    2.624340354061
              53 H      3.603035585559    4.771624643250    0.032130555483
              54 H     10.925121940921   -1.974074349309   -0.341417102771
              55 H      9.125775950515   -3.973815454948   -0.594220415052
              56 Ni     6.323079237129    0.399039339135   -0.683675671719
              57 H      3.876924583620   -4.132057563092   -1.238515446890
              58 H      1.940801021443   -2.370218309753   -0.571856417383
              59 H      7.627762007506   -4.309911990599   -3.041130697738
              60 H      7.805248585774   -6.760483024414   -3.374596030158
              61 H      6.847029207892   -8.325882437570   -1.685852012272
              62 H      5.707020336698   -7.412819709515    0.334616021714
              63 H      5.529152841677   -4.963310103445    0.663480688564
              64 H     11.230662410950    1.949465967938    1.038653940994
              65 H     13.704475808215    2.149299849464    1.095968138384
              66 H     15.089966124964    1.018555782281   -0.639383376474
              67 H     13.980863746640   -0.309937872105   -2.434355297234
              68 H     11.509376798038   -0.511011724333   -2.485466060882
              69 H     10.615851547389    3.162722292995   -1.541044382730
              70 H      8.587284967021    4.925370231796   -1.786425707268
              71 H      4.505130053806    5.110108881413   -2.694018325272
              72 H      4.265731255211    7.556852306183   -2.992008028319
              73 H      5.601947737347    9.126414707862   -1.586742640177
              74 H      7.176293148348    8.217307728211    0.120662726997
              75 H      7.410095800084    5.767368613778    0.417390696421
              76 H      1.914458062741    2.772117188072    0.680536631246
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     19 
    Coordinates:
               0 C     -1.184872840776   -0.139027743501    0.960954255679
               1 C     -0.787066616599    0.630297260298   -0.132683050686
               2 C      0.564518903120    0.753402992739   -0.448026010626
               3 C      1.539413304362    0.105691084057    0.325090110943
               4 C      1.127933740531   -0.670131273218    1.418255258512
               5 C     -0.223548705552   -0.788220933323    1.735841934063
               6 C      2.979012412948    0.212015247976   -0.020691742816
               7 C      3.597951803087    1.461717952098   -0.036407723839
               8 C      2.916339770360    2.688478346413    0.271462730419
               9 C      3.770203936211    3.698390651422   -0.050267469684
              10 C      4.980498725646    3.080954325467   -0.514603891671
              11 C      6.100707685399    3.802752949353   -0.932666225943
              12 C      7.331216940665    3.177227589436   -1.129307582715
              13 N      7.604532919143    1.853476215959   -0.873091555559
              14 C      8.968871639006    1.743128550870   -0.985228910128
              15 C      9.722929618002    0.588625605813   -0.769115340482
              16 C      9.121133627239   -0.663180903210   -0.648405140029
              17 C      9.855192587632   -1.890276592210   -0.506557802865
              18 C      8.950080768439   -2.899280769925   -0.628054538107
              19 C      7.665912437501   -2.280196135468   -0.804139108846
              20 N      7.775207261446   -0.913563334249   -0.775719934205
              21 C      6.481347439336   -3.001658332598   -0.958538651486
              22 C      5.236638330462   -2.378313987851   -0.877540167160
              23 C      3.992041006781   -3.089045170026   -0.965321985483
              24 C      3.013912485662   -2.201016847226   -0.636545998411
              25 C      3.665904037876   -0.945815751618   -0.390220941862
              26 N      5.021698105740   -1.053060165229   -0.575497910727
              27 C      6.563580397844   -4.471547587284   -1.149314829910
              28 C      7.209843067955   -5.002091029480   -2.275265324946
              29 C      7.309305717307   -6.380647502083   -2.452400989840
              30 C      6.770224286592   -7.250501771452   -1.504327444625
              31 C      6.127982045399   -6.732783463968   -0.379294651585
              32 C      6.023701705825   -5.354338163766   -0.203450681274
              33 C     11.204145342117    0.698478530134   -0.742048488271
              34 C     11.841274721385    1.458636408404    0.248470764769
              35 C     13.230420018584    1.568915118856    0.272450526550
              36 C     14.001590988384    0.929218138302   -0.697864865143
              37 C     13.376612363625    0.177464612543   -1.693587503401
              38 C     11.988269408816    0.060773080788   -1.714979953579
              39 C      9.552578814826    2.995267032232   -1.377001321853
              40 C      8.527570873187    3.883632115070   -1.491636577788
              41 C      5.980447950797    5.271397071728   -1.100572062977
              42 C      5.090555578542    5.804297199501   -2.045306656677
              43 C      4.961072074847    7.182708285194   -2.202076493530
              44 C      5.714921071742    8.052182137452   -1.413555987040
              45 C      6.600086672093    7.534063480258   -0.467540753009
              46 C      6.732973831933    6.155986220079   -0.313629242309
              47 N      4.879087494210    1.714065202323   -0.466619178939
              48 H     -2.244953591762   -0.235388073655    1.207764080049
              49 H     -1.534333975794    1.134365707539   -0.750360888113
              50 H      0.871869274626    1.345577527636   -1.313009035747
              51 H      1.880084857453   -1.178224837460    2.026752466143
              52 H     -0.526990804411   -1.391228054192    2.595075479550
              53 H      3.602303411040    4.768592097139    0.043729470832
              54 H     10.927605431640   -1.968134306702   -0.345812903195
              55 H      9.129117408248   -3.970758366138   -0.579217534311
              56 Ni     6.322378336488    0.398881089260   -0.685498394660
              57 H      3.882466301110   -4.137432284621   -1.231722625173
              58 H      1.941359847452   -2.373187408076   -0.587269998494
              59 H      7.633260900509   -4.323780360175   -3.020171478344
              60 H      7.811253083642   -6.776566246193   -3.338689201477
              61 H      6.851390208515   -8.331548042235   -1.641457720276
              62 H      5.709341235575   -7.406531100132    0.372334782800
              63 H      5.530921777662   -4.954818057627    0.686139941266
              64 H     11.238752300867    1.959389157522    1.010196959695
              65 H     13.712793155697    2.158332646706    1.056122855107
              66 H     15.090480048404    1.018524212181   -0.679619739322
              67 H     13.973172654593   -0.318536621131   -2.463041651067
              68 H     11.501345294007   -0.518599857283   -2.502866320758
              69 H     10.610854362903    3.164873562580   -1.560236291709
              70 H      8.581318723050    4.929075566659   -1.785048010334
              71 H      4.500880315535    5.128462783390   -2.669565250556
              72 H      4.266943498875    7.578171650952   -2.947642642119
              73 H      5.611693979028    9.133266394391   -1.534652355642
              74 H      7.189405202289    8.206927100839    0.160242169722
              75 H      7.417940939805    5.753933787053    0.436855460546
              76 H      1.909187836838    2.766594403142    0.673081535181
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     20 
    Coordinates:
               0 C     -1.181633508468   -0.139262442588    0.972603333943
               1 C     -0.786029493721    0.631480598538   -0.120842484121
               2 C      0.564896874088    0.754818547631   -0.438882170319
               3 C      1.541313175666    0.105789175814    0.331174331543
               4 C      1.132036814716   -0.671372630993    1.424220059392
               5 C     -0.218771842688   -0.789670318139    1.744541303555
               6 C      2.980239590074    0.212239344840   -0.017325444176
               7 C      3.599222622158    1.461836236536   -0.033819034923
               8 C      2.918662781637    2.688791824023    0.275615978812
               9 C      3.771607611157    3.698505091553   -0.049282799232
              10 C      4.980769114427    3.080832040036   -0.516494544177
              11 C      6.100332690321    3.801947847782   -0.937859469702
              12 C      7.330657524230    3.175869399842   -1.134366856951
              13 N      7.604037310633    1.852832088223   -0.874522564369
              14 C      8.968470817969    1.742146123166   -0.985358163328
              15 C      9.722380912900    0.588140535371   -0.765635920129
              16 C      9.120396972124   -0.663581013905   -0.645189585375
              17 C      9.853740837715   -1.890926161348   -0.501803029189
              18 C      8.948829398318   -2.899696067729   -0.626764636790
              19 C      7.665147046776   -2.280341477292   -0.805565470264
              20 N      7.774794156891   -0.913778847535   -0.776055715204
              21 C      6.480550180303   -3.001250174293   -0.962745136362
              22 C      5.236039654375   -2.377702181163   -0.880951760148
              23 C      3.990962158392   -3.087608409051   -0.969226414032
              24 C      3.013544868959   -2.199935563373   -0.637413279846
              25 C      3.666227962319   -0.945397264208   -0.389338145413
              26 N      5.021782716807   -1.052968262631   -0.576192575612
              27 C      6.562738569619   -4.470815943005   -1.155990376247
              28 C      7.211267805125   -4.999402128971   -2.281580310073
              29 C      7.310537458217   -6.377649115353   -2.461247991249
              30 C      6.769054547046   -7.249123450249   -1.516030649358
              31 C      6.124722767433   -6.733382389118   -0.391273602349
              32 C      6.020599706675   -5.355239581946   -0.212927357694
              33 C     11.203430529822    0.698522182025   -0.735150914900
              34 C     11.837699581026    1.461158139901    0.255384209611
              35 C     13.226710265539    1.572235936150    0.282775116698
              36 C     14.000775175234    0.930838579150   -0.684100985396
              37 C     13.378733573713    0.176564137923   -1.679780465260
              38 C     11.990527613310    0.059012925363   -1.704514688398
              39 C      9.552170571651    2.993153475336   -1.380892651948
              40 C      8.527106205527    3.880960231252   -1.499076171833
              41 C      5.980072245484    5.270354477205   -1.107792608969
              42 C      5.086217027679    5.802477306627   -2.049277151962
              43 C      4.956733558555    7.180751958065   -2.207362910261
              44 C      5.714424310346    8.051043012867   -1.423396534326
              45 C      6.603510169626    7.533770316088   -0.480578634675
              46 C      6.736397677533    6.155838350507   -0.325386751257
              47 N      4.879259082767    1.714021641143   -0.467299938896
              48 H     -2.241194917883   -0.235769501241    1.221546381221
              49 H     -1.534513540676    1.136503964898   -0.736247585503
              50 H      0.870480157453    1.348169871031   -1.303685407430
              51 H      1.885404846237   -1.180325458469    2.030464186787
              52 H     -0.520471466404   -1.393777024481    2.603604235044
              53 H      3.603737105785    4.768687273513    0.044582250916
              54 H     10.925678277393   -1.969252795519   -0.338103376949
              55 H      9.127668563384   -3.971198671974   -0.578305336654
              56 Ni     6.322354266376    0.398633835708   -0.686053819136
              57 H      3.880453545754   -4.135369316959   -1.237714631828
              58 H      1.940990294288   -2.371943034530   -0.587403798443
              59 H      7.636487698650   -4.319750171941   -3.024243138117
              60 H      7.814209727758   -6.772028795482   -3.347246913382
              61 H      6.850090987051   -8.329940149178   -1.655108541631
              62 H      5.704221687309   -7.408448204319    0.358131312351
              63 H      5.526066173605   -4.957283481993    0.676394484544
              64 H     11.232987312573    1.963243835591    1.014493758259
              65 H     13.706691038554    2.163618957532    1.066445217505
              66 H     15.089568901761    1.020798056616   -0.663211938039
              67 H     13.977541107390   -0.320797058572   -2.446606103415
              68 H     11.506082364251   -0.522277013233   -2.492518443427
              69 H     10.610423258870    3.162357516972   -1.564636392001
              70 H      8.581109356101    4.925304147999   -1.796268760332
              71 H      4.493556964483    5.126269840949   -2.670314050093
              72 H      4.259534508338    7.575434602940   -2.950494099775
              73 H      5.611126001515    9.132017568081   -1.545513550493
              74 H      7.195839373185    8.207167990044    0.143827331463
              75 H      7.424139649848    5.754514153323    0.422951282867
              76 H      1.912637130604    2.767390981079    0.680051057348
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     21 
    Coordinates:
               0 C     -1.181485966713   -0.139264996795    0.973386533396
               1 C     -0.786068920481    0.630953622923   -0.120491585638
               2 C      0.564818317687    0.754247186896   -0.438734188764
               3 C      1.541352972365    0.105781273238    0.331601559822
               4 C      1.132294852603   -0.670856804383    1.425076503111
               5 C     -0.218475049286   -0.789141598994    1.745581491854
               6 C      2.980281282386    0.212229349653   -0.017006373045
               7 C      3.599008273041    1.461900661091   -0.034117567145
               8 C      2.918180108757    2.688888746386    0.274548033981
               9 C      3.771170993903    3.698564850465   -0.050260887339
              10 C      4.980566378189    3.080885521555   -0.516902517077
              11 C      6.100288997440    3.801911623816   -0.937910221953
              12 C      7.330659761648    3.175772701047   -1.133870311826
              13 N      7.603972778120    1.852727213969   -0.873802938045
              14 C      8.968422800155    1.741952632340   -0.984566572788
              15 C      9.722352723865    0.587923326450   -0.765260621485
              16 C      9.120414422302   -0.663849829027   -0.645468612952
              17 C      9.853761709647   -1.891290567548   -0.502955574399
              18 C      8.948817067169   -2.899964769726   -0.628161426322
              19 C      7.665078929445   -2.280533916115   -0.806397526380
              20 N      7.774791395670   -0.913985444467   -0.776329534628
              21 C      6.480409329286   -3.001402631350   -0.963056780637
              22 C      5.235951156514   -2.377939997684   -0.880377214588
              23 C      3.990814518817   -3.087877466794   -0.967895548253
              24 C      3.013586100777   -2.200201234649   -0.635682099439
              25 C      3.666317436157   -0.945488964625   -0.388511707745
              26 N      5.021818163146   -1.053123145862   -0.575841597803
              27 C      6.562523481467   -4.470974403721   -1.156540559486
              28 C      7.210111617370   -4.999351531355   -2.282758643546
              29 C      7.309296439776   -6.377578500161   -2.462690317204
              30 C      6.768699536661   -7.249185549512   -1.517087180321
              31 C      6.125354433605   -6.733642544954   -0.391677020859
              32 C      6.021324222695   -5.355519681905   -0.213054648168
              33 C     11.203364772878    0.698525771801   -0.734659442213
              34 C     11.837274153481    1.461045894099    0.256211817248
              35 C     13.226229724633    1.572599281823    0.283857008342
              36 C     14.000678969234    0.931770872450   -0.683089131489
              37 C     13.379009812168    0.177656439809   -1.679117399652
              38 C     11.990852154036    0.059652979126   -1.704110714783
              39 C      9.552221325403    2.992969032334   -1.379947708384
              40 C      8.527238204652    3.880767243872   -1.498392792959
              41 C      5.980178121868    5.270308161566   -1.108188594391
              42 C      5.087094949656    5.802461524805   -2.050400298077
              43 C      4.958000375015    7.180746488493   -2.208787126721
              44 C      5.715233189807    8.051046714696   -1.424366971665
              45 C      6.603475459187    7.533750965158   -0.480737352784
              46 C      6.736009216177    6.155810771312   -0.325261970262
              47 N      4.879073599621    1.714089377823   -0.467495574570
              48 H     -2.241015579099   -0.235759859690    1.222470962150
              49 H     -1.534664713886    1.135588388355   -0.736078411298
              50 H      0.870268935288    1.347248648482   -1.303824801938
              51 H      1.885779997011   -1.179465456356    2.031467067079
              52 H     -0.520024119032   -1.392840173384    2.604978404007
              53 H      3.603102948573    4.768751383720    0.043231654783
              54 H     10.925725033928   -1.969771380412   -0.339550442228
              55 H      9.127671850431   -3.971493582357   -0.580336219383
              56 Ni     6.322354458596    0.398480989959   -0.685848420291
              57 H      3.880121988954   -4.135712856300   -1.236018876794
              58 H      1.941069616265   -2.372280580393   -0.584992476252
              59 H      7.634653733271   -4.319538193332   -3.025665347533
              60 H      7.812210210911   -6.771841148501   -3.349171992180
              61 H      6.849670430237   -8.329984764088   -1.656373593505
              62 H      5.705611959004   -7.408840845685    0.358037187427
              63 H      5.527639717519   -4.957666163939    0.676783233300
              64 H     11.232324429789    1.962659445779    1.015442795704
              65 H     13.705859194166    2.163901439725    1.067799030404
              66 H     15.089430208561    1.022115737839   -0.662021001985
              67 H     13.978079557876   -0.319232634150   -2.446043087365
              68 H     11.506778486784   -0.521483874441   -2.492455025238
              69 H     10.610491085010    3.162157545360   -1.563654930121
              70 H      8.581396927908    4.925052419829   -1.795763774892
              71 H      4.494790203729    5.126342439357   -2.671879075275
              72 H      4.261442574759    7.575410366188   -2.952538372671
              73 H      5.612213501869    9.132023296103   -1.546737289678
              74 H      7.195443834623    8.207119257336    0.144059982122
              75 H      7.423047315504    5.754482180486    0.423728068975
              76 H      1.911979683008    2.767591343594    0.678490711210
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     22 
    Coordinates:
               0 C     -1.180912099281   -0.139308826436    0.975960323287
               1 C     -0.786079657276    0.629957142507   -0.118795321624
               2 C      0.564669341629    0.753294975735   -0.437627732174
               3 C      1.541618374624    0.105864519419    0.333019348030
               4 C      1.133168232547   -0.669859802186    1.427362040120
               5 C     -0.217463477842   -0.788186434333    1.748448054608
               6 C      2.980437373332    0.212319542532   -0.016159211640
               7 C      3.598902535634    1.462128399073   -0.034222484639
               8 C      2.917907114003    2.689233896503    0.273618712258
               9 C      3.770841006053    3.698801979766   -0.051699804621
              10 C      4.980356342586    3.080973438204   -0.517810426558
              11 C      6.100232772226    3.801802204340   -0.938698321169
              12 C      7.330661988960    3.175559203338   -1.133978969941
              13 N      7.603883105180    1.852563264658   -0.873346038743
              14 C      8.968358917091    1.741718411787   -0.983701083537
              15 C      9.722280556187    0.587659969122   -0.764439477005
              16 C      9.120338920177   -0.664198619756   -0.645555012799
              17 C      9.853639755633   -1.891768428067   -0.503935179487
              18 C      8.948662811949   -2.900311913591   -0.629999025841
              19 C      7.664914212223   -2.280712710267   -0.807645608224
              20 N      7.774716829437   -0.914204116852   -0.776708863833
              21 C      6.480130692121   -3.001482998474   -0.963980554432
              22 C      5.235717314900   -2.378066378498   -0.880166396213
              23 C      3.990510941517   -3.088014339685   -0.966665101099
              24 C      3.013552444689   -2.200295781230   -0.633810404232
              25 C      3.666447094554   -0.945513306579   -0.387335308690
              26 N      5.021829790100   -1.053211530257   -0.575566249717
              27 C      6.562148404588   -4.470995866898   -1.158104538718
              28 C      7.208771051046   -4.998838034421   -2.285115721005
              29 C      7.307944644551   -6.376991437874   -2.465664807597
              30 C      6.768313708450   -7.249006114465   -1.519886669919
              31 C      6.125954259057   -6.733984054434   -0.393680028837
              32 C      6.021951214173   -5.355936287543   -0.214420599426
              33 C     11.203242941972    0.698482022073   -0.733200682419
              34 C     11.836421793433    1.460917165787    0.258218170037
              35 C     13.225315942956    1.572935081386    0.286633814642
              36 C     14.000507184028    0.932631437819   -0.680075060784
              37 C     13.379580573101    0.178595692940   -1.676617776926
              38 C     11.991471467999    0.060157388620   -1.702387233363
              39 C      9.552326441372    2.992659818974   -1.379066407533
              40 C      8.527424322386    3.880469912168   -1.498039819968
              41 C      5.980242175620    5.270122970997   -1.109568926392
              42 C      5.087753220155    5.802068637468   -2.052442518954
              43 C      4.958927121278    7.180325892719   -2.211340674713
              44 C      5.715825917729    8.050799819664   -1.426796459341
              45 C      6.603452885424    7.533704065078   -0.482457532613
              46 C      6.735711157219    6.155799773490   -0.326450468846
              47 N      4.878904301135    1.714220381034   -0.467805447364
              48 H     -2.240332503602   -0.235841561278    1.225495381529
              49 H     -1.535025221726    1.133794327154   -0.734610081862
              50 H      0.869666599264    1.345530956190   -1.303399016279
              51 H      1.886997783580   -1.177748178195    2.033931610089
              52 H     -0.518559227297   -1.391144623492    2.608526452191
              53 H      3.602640919715    4.769035424853    0.041205545065
              54 H     10.925594284108   -1.970453498583   -0.340556870243
              55 H      9.127477867895   -3.971896390262   -0.583065031918
              56 Ni     6.322338997780    0.398336880856   -0.685865977514
              57 H      3.879551330489   -4.135885106010   -1.234538582289
              58 H      1.941079751666   -2.372380642861   -0.582307343745
              59 H      7.632587088474   -4.318646977482   -3.028091290039
              60 H      7.810093503123   -6.770886398765   -3.352742690184
              61 H      6.849255388475   -8.329744332445   -1.659672436510
              62 H      5.707028336623   -7.409533716237    0.356174819820
              63 H      5.529137012767   -4.958435693762    0.676054052195
              64 H     11.230951078893    1.962115773433    1.017309843200
              65 H     13.704302641433    2.164199302100    1.070995180494
              66 H     15.089213435613    1.023347337589   -0.658425156550
              67 H     13.979192911125   -0.317893467127   -2.443380334744
              68 H     11.508070563924   -0.520915558509   -2.491193040705
              69 H     10.610663267010    3.161837817142   -1.562407665580
              70 H      8.581786434040    4.924713956863   -1.795547149081
              71 H      4.495634783722    5.125887727862   -2.674031674568
              72 H      4.262804070379    7.574801972275   -2.955597959937
              73 H      5.613018816406    9.131744586093   -1.549609282064
              74 H      7.195177186512    8.207180900510    0.142449775224
              75 H      7.422277046569    5.754633561271    0.423061113767
              76 H      1.911659655972    2.768145613915    0.677379348694
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     23 
    Coordinates:
               0 C     -1.181045598363   -0.139241816053    0.975507113347
               1 C     -0.786180394024    0.629561876312   -0.119559274376
               2 C      0.564591381287    0.752868172346   -0.438324871328
               3 C      1.541502736321    0.105836079539    0.332688636016
               4 C      1.133036086740   -0.669419150843    1.427357582640
               5 C     -0.217617916052   -0.787698877882    1.748375563483
               6 C      2.980351989762    0.212272077187   -0.016408428205
               7 C      3.598736561083    1.462129615945   -0.034547986906
               8 C      2.917637891054    2.689221679166    0.273100786827
               9 C      3.770666777920    3.698792761977   -0.051980350906
              10 C      4.980277566206    3.080959109473   -0.517822254516
              11 C      6.100198998818    3.801795120184   -0.938546119563
              12 C      7.330591756169    3.175526622886   -1.134009347942
              13 N      7.603832872375    1.852496121433   -0.873490558122
              14 C      8.968290029676    1.741680368443   -0.984042753567
              15 C      9.722286504920    0.587651064028   -0.764764919798
              16 C      9.120347484410   -0.664202326092   -0.645757185260
              17 C      9.853686787838   -1.891750328944   -0.504167956982
              18 C      8.948698020134   -2.900310685268   -0.630072572087
              19 C      7.664930449521   -2.280723558766   -0.807637793237
              20 N      7.774706530261   -0.914207330168   -0.776754205375
              21 C      6.480164873593   -3.001563317104   -0.963799523830
              22 C      5.235727482093   -2.378189024718   -0.879926770418
              23 C      3.990550849723   -3.088208151563   -0.966167001835
              24 C      3.013599084678   -2.200456454343   -0.633382959501
              25 C      3.666462709533   -0.945576397034   -0.387308615015
              26 N      5.021850179746   -1.053273645604   -0.575587631389
              27 C      6.562208935479   -4.471087935348   -1.157838310977
              28 C      7.208504037525   -4.998953615572   -2.285023229595
              29 C      7.307674507231   -6.377113980443   -2.465523616157
              30 C      6.768356166909   -7.249086429977   -1.519530010362
              31 C      6.126318445296   -6.734034189382   -0.393154733348
              32 C      6.022319041383   -5.355981040822   -0.213937644216
              33 C     11.203236853603    0.698515375206   -0.733596584737
              34 C     11.836354564979    1.461137821790    0.257731309081
              35 C     13.225237331598    1.573238079365    0.286186396464
              36 C     14.000504077871    0.932833142951   -0.680405369877
              37 C     13.379643166027    0.178607582325   -1.676838848686
              38 C     11.991536238067    0.060085321968   -1.702640270776
              39 C      9.552207753523    2.992623139921   -1.379446583538
              40 C      8.527270036628    3.880413335547   -1.498357417375
              41 C      5.980307913058    5.270152297670   -1.109195892476
              42 C      5.088148503570    5.802346616427   -2.052215205493
              43 C      4.959482752268    7.180657213225   -2.210844190609
              44 C      5.716200451152    8.050893602232   -1.425875932131
              45 C      6.603493787664    7.533531294081   -0.481367172241
              46 C      6.735605727866    6.155583977061   -0.325630829943
              47 N      4.878823187579    1.714201899069   -0.467862387900
              48 H     -2.240482221328   -0.235738486812    1.224989400509
              49 H     -1.535116765487    1.133072624476   -0.735652551854
              50 H      0.869631628484    1.344766189626   -1.304314090172
              51 H      1.886848641584   -1.176981424620    2.034218933116
              52 H     -0.518748408533   -1.390290658886    2.608698942016
              53 H      3.602502491952    4.769033379968    0.040905466349
              54 H     10.925660267718   -1.970404892480   -0.340892894104
              55 H      9.127492996453   -3.971899797890   -0.583106071624
              56 Ni     6.322331731760    0.398281761851   -0.685911440149
              57 H      3.879615667547   -4.136148930610   -1.233774666416
              58 H      1.941135665204   -2.372547952397   -0.581708881046
              59 H      7.632057596789   -4.318761391512   -3.028145664643
              60 H      7.809563978819   -6.771063140143   -3.352724213617
              61 H      6.849279673331   -8.329828666955   -1.659290352362
              62 H      5.707637756588   -7.409572106288    0.356845833985
              63 H      5.529750775017   -4.958412990340    0.676642787868
              64 H     11.230846982085    1.962418488395    1.016739237549
              65 H     13.704151650655    2.164649621693    1.070481349198
              66 H     15.089205120115    1.023615765903   -0.658741620575
              67 H     13.979297059041   -0.317973768963   -2.443509389370
              68 H     11.508224125031   -0.521150543708   -2.491381828924
              69 H     10.610522081376    3.161805938247   -1.562899133830
              70 H      8.581548438477    4.924660301533   -1.795862782555
              71 H      4.496137995645    5.126356659130   -2.674113377392
              72 H      4.263612540066    7.575353340322   -2.955220669552
              73 H      5.613513730747    9.131872110225   -1.548494301748
              74 H      7.195067584646    8.206827577548    0.143875455893
              75 H      7.421918594313    5.754190955422    0.423987891111
              76 H      1.911275210761    2.768116943889    0.676588605578
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     24 
    Coordinates:
               0 C     -1.181147738002   -0.139179679810    0.975263109818
               1 C     -0.786274108069    0.629216390273   -0.120084215641
               2 C      0.564514193995    0.752485798999   -0.438819273050
               3 C      1.541403732064    0.105792510377    0.332502398042
               4 C      1.132939630159   -0.669046361474    1.427468935983
               5 C     -0.217729175203   -0.787275039996    1.748450086623
               6 C      2.980259928160    0.212214017116   -0.016576358417
               7 C      3.598574345366    1.462130852247   -0.034776918871
               8 C      2.917410676089    2.689213580679    0.272739993799
               9 C      3.770521574292    3.698783467107   -0.052205132381
              10 C      4.980182454641    3.080916109929   -0.517856608945
              11 C      6.100127812049    3.801729526471   -0.938585382654
              12 C      7.330468544436    3.175423717702   -1.134301427449
              13 N      7.603755614567    1.852395777786   -0.873756745593
              14 C      8.968187726181    1.741631623403   -0.984490413105
              15 C      9.722256799116    0.587652076832   -0.764970782459
              16 C      9.120296512862   -0.664184723387   -0.645687476802
              17 C      9.853639792310   -1.891708301343   -0.503916972337
              18 C      8.948645943354   -2.900291298734   -0.629773776151
              19 C      7.664901249905   -2.280705338188   -0.807446571826
              20 N      7.774648927967   -0.914187517171   -0.776636256890
              21 C      6.480172447518   -3.001613025618   -0.963648987386
              22 C      5.235695635406   -2.378263541070   -0.879870751245
              23 C      3.990555210431   -3.088346468884   -0.965897844790
              24 C      3.013598449382   -2.200555306717   -0.633175019514
              25 C      3.666453716289   -0.945629353367   -0.387335424341
              26 N      5.021839419789   -1.053316142756   -0.575695918359
              27 C      6.562284313586   -4.471124612228   -1.157686733835
              28 C      7.208532041717   -4.998920760268   -2.284932232783
              29 C      7.307757089321   -6.377069103965   -2.465473701606
              30 C      6.768537404089   -7.249085954583   -1.519467980975
              31 C      6.126550443939   -6.734099753151   -0.393034671135
              32 C      6.022492688403   -5.356059639194   -0.213772870936
              33 C     11.203193791676    0.698545419950   -0.733825392665
              34 C     11.836242556185    1.461531050342    0.257284794174
              35 C     13.225114835503    1.573683254182    0.285785258894
              36 C     14.000457678018    0.932991100158   -0.680564269617
              37 C     13.379670899328    0.178431488260   -1.676783697571
              38 C     11.991563538559    0.059842901099   -1.702620956086
              39 C      9.552032091094    2.992508916891   -1.380147348013
              40 C      8.527047924468    3.880311270623   -1.498890513577
              41 C      5.980371995288    5.270127569630   -1.108992830353
              42 C      5.088237616426    5.802608264170   -2.051845834242
              43 C      4.959730688446    7.180980107915   -2.210151857974
              44 C      5.716594412482    8.050934966306   -1.425032137445
              45 C      6.603911540137    7.533265282750   -0.480716163809
              46 C      6.735877070898    6.155270196793   -0.325308882906
              47 N      4.878723508633    1.714158462740   -0.467871565258
              48 H     -2.240595731270   -0.235642594716    1.224714726859
              49 H     -1.535216024129    1.132443523952   -0.736404168013
              50 H      0.869586783126    1.344097170645   -1.304997655102
              51 H      1.886746738174   -1.176315792995    2.034579069672
              52 H     -0.518883050332   -1.389546995776    2.608988218608
              53 H      3.602437903553    4.769032786855    0.040647070600
              54 H     10.925602428158   -1.970322002276   -0.340567082823
              55 H      9.127383564398   -3.971882712018   -0.582693965851
              56 Ni     6.322305662349    0.398214975421   -0.685939199992
              57 H      3.879654942136   -4.136336755740   -1.233324296404
              58 H      1.941137600315   -2.372622633132   -0.581370032542
              59 H      7.631993598914   -4.318662487964   -3.028044003137
              60 H      7.809606902550   -6.770997378613   -3.352705237675
              61 H      6.849499431369   -8.329819315158   -1.659266622264
              62 H      5.707938651626   -7.409696167884    0.356949290129
              63 H      5.529934998550   -4.958500543168    0.676818273133
              64 H     11.230691956221    1.963051035657    1.016096750811
              65 H     13.703957965692    2.165362979288    1.069922128042
              66 H     15.089154849761    1.023817150583   -0.658879760829
              67 H     13.979364238367   -0.318365948231   -2.443281634173
              68 H     11.508347120288   -0.521645906991   -2.491234717098
              69 H     10.610317854608    3.161671400464   -1.563770287677
              70 H      8.581201616032    4.924565246148   -1.796391952744
              71 H      4.496096473141    5.126827020119   -2.673844171131
              72 H      4.263865375163    7.575937939424   -2.954393854894
              73 H      5.614026749147    9.131953244931   -1.547408073058
              74 H      7.195609641544    8.206359594014    0.144625275682
              75 H      7.422245036738    5.753602439323    0.424112014593
              76 H      1.910961044118    2.768086967465    0.676031269437
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     25 
    Coordinates:
               0 C     -1.181252899583   -0.139165254963    0.974964033920
               1 C     -0.786342458389    0.628942196328   -0.120573423972
               2 C      0.564463597589    0.752209063726   -0.439232063061
               3 C      1.541333616511    0.105791784639    0.332355497680
               4 C      1.132829469029   -0.668766136945    1.427504857104
               5 C     -0.217857332581   -0.786982053300    1.748413834565
               6 C      2.980201823368    0.212214477190   -0.016674432648
               7 C      3.598486713204    1.462154443796   -0.034924962737
               8 C      2.917297662483    2.689235246266    0.272548731130
               9 C      3.770442247497    3.698804939582   -0.052322577414
              10 C      4.980131637342    3.080923971693   -0.517896299390
              11 C      6.100109666337    3.801732758731   -0.938565587312
              12 C      7.330442863263    3.175424225907   -1.134343714676
              13 N      7.603743897629    1.852386852013   -0.873878721710
              14 C      8.968170560018    1.741655066267   -0.984644765815
              15 C      9.722242705185    0.587677744953   -0.765067183408
              16 C      9.120272693296   -0.664140273703   -0.645648970991
              17 C      9.853619825050   -1.891652267797   -0.503791602364
              18 C      8.948633081452   -2.900248215112   -0.629610346557
              19 C      7.664888283969   -2.280669918083   -0.807280636374
              20 N      7.774618058088   -0.914151434810   -0.776536487338
              21 C      6.480180318549   -3.001611213273   -0.963482787220
              22 C      5.235689605299   -2.378267670068   -0.879794961536
              23 C      3.990568626729   -3.088381477932   -0.965778826610
              24 C      3.013592232440   -2.200575881824   -0.633123402897
              25 C      3.666436535601   -0.945632801286   -0.387346701767
              26 N      5.021820801786   -1.053303994321   -0.575732920002
              27 C      6.562342804292   -4.471118990894   -1.157500027746
              28 C      7.208570613551   -4.998888499555   -2.284774277257
              29 C      7.307868458635   -6.377028696688   -2.465312132239
              30 C      6.768749165641   -7.249074760301   -1.519275447657
              31 C      6.126780725420   -6.734117329886   -0.392818404129
              32 C      6.022646678166   -5.356085258706   -0.213561022097
              33 C     11.203184997932    0.698534237566   -0.734000092186
              34 C     11.836338231734    1.461582122340    0.256998566931
              35 C     13.225219901039    1.573650706647    0.285395954257
              36 C     14.000458869668    0.932813488712   -0.680939188198
              37 C     13.379569407114    0.178187668773   -1.677042821625
              38 C     11.991451868324    0.059679296516   -1.702782080520
              39 C      9.551995822470    2.992526294860   -1.380325828347
              40 C      8.526986181894    3.880325853742   -1.499001678110
              41 C      5.980404676508    5.270162328937   -1.108817498577
              42 C      5.088351977600    5.802774297683   -2.051674827751
              43 C      4.959852468994    7.181170442392   -2.209793189846
              44 C      5.716644865405    8.051008097678   -1.424476223768
              45 C      6.603892000404    7.533207186488   -0.480169642151
              46 C      6.735851030481    6.155191532218   -0.324954741562
              47 N      4.878668834831    1.714164817430   -0.467897444683
              48 H     -2.240715158959   -0.235628250631    1.224354109885
              49 H     -1.535271434028    1.131936503958   -0.737098840270
              50 H      0.869575790972    1.343589671714   -1.305551532550
              51 H      1.886622132859   -1.175809525029    2.034822683948
              52 H     -0.519048431294   -1.389031491363    2.609096184079
              53 H      3.602392201885    4.769059109542    0.040525042598
              54 H     10.925581918385   -1.970234965194   -0.340423198196
              55 H      9.127349642643   -3.971838466559   -0.582473810721
              56 Ni     6.322301306900    0.398206904157   -0.685956603809
              57 H      3.879703704154   -4.136383796659   -1.233170601518
              58 H      1.941129986985   -2.372627363646   -0.581314399951
              59 H      7.631958860606   -4.318607336553   -3.027907312569
              60 H      7.809700974290   -6.770938904475   -3.352561947223
              61 H      6.849780399798   -8.329803404377   -1.659064930571
              62 H      5.708244481529   -7.409740440042    0.357183919475
              63 H      5.530099623843   -4.958544312980    0.677043713884
              64 H     11.230863593656    1.963218942695    1.015794121345
              65 H     13.704152230391    2.165377619838    1.069444503224
              66 H     15.089164678597    1.023562925812   -0.659324160710
              67 H     13.979176937661   -0.318726569350   -2.443531223125
              68 H     11.508160067813   -0.521852064910   -2.491315760434
              69 H     10.610271844281    3.161678745571   -1.564011562111
              70 H      8.581073559241    4.924579591210   -1.796508130634
              71 H      4.496291539945    5.127070231295   -2.673833486975
              72 H      4.264063773624    7.576242032661   -2.954046623131
              73 H      5.614070849231    9.132044605989   -1.546688673231
              74 H      7.195524756332    8.206222692329    0.145318472249
              75 H      7.422165931368    5.753401959305    0.424448401870
              76 H      1.910818589585    2.768086360519    0.675772164336
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     26 
    Coordinates:
               0 C     -1.180791248169   -0.139232287541    0.976849738430
               1 C     -0.786190740941    0.629191783573   -0.118577782286
               2 C      0.564516462653    0.752508342984   -0.437604003327
               3 C      1.541619369533    0.105851686915    0.333526184789
               4 C      1.133403328404   -0.669023222198    1.428548718317
               5 C     -0.217188690092   -0.787316386659    1.749811022202
               6 C      2.980348264388    0.212334431754   -0.016001445993
               7 C      3.598619980003    1.462312099783   -0.034523910984
               8 C      2.917538017249    2.689455631622    0.272961459797
               9 C      3.770559698220    3.698969894120   -0.052477324436
              10 C      4.980113655101    3.080972116826   -0.518286338180
              11 C      6.100091368580    3.801631915927   -0.939353012485
              12 C      7.330450262287    3.175254463288   -1.134935733180
              13 N      7.603752936275    1.852326265856   -0.874028548427
              14 C      8.968198237611    1.741628269994   -0.984382644381
              15 C      9.722156588627    0.587663729164   -0.764170382791
              16 C      9.120101659534   -0.664113118566   -0.644694148069
              17 C      9.853313358660   -1.891676459981   -0.502572510620
              18 C      8.948349309925   -2.900235371880   -0.628995125774
              19 C      7.664717188889   -2.280571651352   -0.807137627208
              20 N      7.774480070754   -0.914079501929   -0.776115682606
              21 C      6.480018356440   -3.001435797681   -0.963984044339
              22 C      5.235541836005   -2.378013759594   -0.880364455519
              23 C      3.990383181078   -3.088043352838   -0.966383845001
              24 C      3.013489540815   -2.200293987206   -0.633201421901
              25 C      3.666459517525   -0.945485617509   -0.387098140840
              26 N      5.021780015816   -1.053153340641   -0.575857100193
              27 C      6.562256049474   -4.470846441968   -1.158543784283
              28 C      7.208974568129   -4.998110527826   -2.285792573322
              29 C      7.308447335099   -6.376153478017   -2.466888803495
              30 C      6.769020997510   -7.248665345817   -1.521453931892
              31 C      6.126552684998   -6.734225274340   -0.395045626607
              32 C      6.022241478032   -5.356287984516   -0.215235213364
              33 C     11.203100314886    0.698440969192   -0.732691697626
              34 C     11.836173205768    1.461721918794    0.258171720628
              35 C     13.225073941348    1.573582502193    0.286754126161
              36 C     14.000369539997    0.932331464522   -0.679247352560
              37 C     13.379561634186    0.177479217759   -1.675233484621
              38 C     11.991431240498    0.059157324711   -1.701165720097
              39 C      9.552088297323    2.992352550414   -1.380371918187
              40 C      8.527013090707    3.880044645871   -1.499709705866
              41 C      5.980347413953    5.270018596034   -1.109991459077
              42 C      5.087770896478    5.802321475644   -2.052561418766
              43 C      4.959061614764    7.180657664362   -2.211012091801
              44 C      5.716193691917    8.050776418404   -1.426325178721
              45 C      6.603981248174    7.533313366713   -0.482348221211
              46 C      6.736113490537    6.155358996625   -0.326795645919
              47 N      4.878652746013    1.714236078102   -0.467885371181
              48 H     -2.240180954483   -0.235753750442    1.226518954228
              49 H     -1.535298104614    1.132369509779   -0.734733216374
              50 H      0.869400350748    1.344114974009   -1.303840386669
              51 H      1.887377629722   -1.176251419718    2.035487096875
              52 H     -0.518156593129   -1.389640787061    2.610377955324
              53 H      3.602558197471    4.769247830185    0.040174878151
              54 H     10.925190522267   -1.970294977365   -0.338654312211
              55 H      9.126957154659   -3.971841732678   -0.581896033309
              56 Ni     6.322347071999    0.398181138985   -0.685938932815
              57 H      3.879445091241   -4.135920301015   -1.234236158090
              58 H      1.941023900145   -2.372272356958   -0.581222208711
              59 H      7.632622569749   -4.317494575307   -3.028471070825
              60 H      7.810668742238   -6.769639869627   -3.354107467724
              61 H      6.850217282124   -8.329325119193   -1.661659338851
              62 H      5.707761071613   -7.410208183924    0.354488350967
              63 H      5.529287496835   -4.959188993343    0.675339506135
              64 H     11.230622307318    1.963706303692    1.016678665269
              65 H     13.703977825368    2.165483083090    1.070693666368
              66 H     15.089089143595    1.022902871779   -0.657448592158
              67 H     13.979208229613   -0.319754838910   -2.441482401440
              68 H     11.508203561731   -0.522507594693   -2.489633069866
              69 H     10.610400408354    3.161446998177   -1.563896843055
              70 H      8.581045304480    4.924149002633   -1.797734056364
              71 H      4.495531193046    5.126367906489   -2.674283209785
              72 H      4.262891672811    7.575470617686   -2.955047696927
              73 H      5.613442723008    9.131772704842   -1.548751633740
              74 H      7.195866343044    8.206579363789    0.142631074766
              75 H      7.422833521209    5.753803113740    0.422359576871
              76 H      1.911207096433    2.768348186726    0.676542411267
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     27 
    Coordinates:
               0 C     -1.181078205523   -0.139249789783    0.975865854670
               1 C     -0.786335099889    0.628802712718   -0.119775555136
               2 C      0.564420139740    0.752115477686   -0.438591420068
               3 C      1.541433423952    0.105812517380    0.332947289859
               4 C      1.133077967460   -0.668683302042    1.428181745624
               5 C     -0.217563475169   -0.786958478531    1.749249411244
               6 C      2.980225926262    0.212302119650   -0.016347598739
               7 C      3.598437787509    1.462285856483   -0.034930108536
               8 C      2.917238123188    2.689416062505    0.272361733239
               9 C      3.770312433664    3.698941981206   -0.052828820588
              10 C      4.980020545315    3.080985525339   -0.518304530805
              11 C      6.100081136142    3.801680696818   -0.939008288939
              12 C      7.330463669690    3.175346900487   -1.134468539576
              13 N      7.603774411092    1.852368937266   -0.873800745044
              14 C      8.968226699905    1.741691298560   -0.984227990099
              15 C      9.722193279596    0.587698602116   -0.764346783370
              16 C      9.120169121728   -0.664073124091   -0.644844589230
              17 C      9.853433822506   -1.891622891219   -0.502859882091
              18 C      8.948476501115   -2.900198416834   -0.629005525314
              19 C      7.664786442283   -2.280582501835   -0.806951301066
              20 N      7.774516348803   -0.914077381084   -0.775986616299
              21 C      6.480101938275   -3.001494214095   -0.963561655562
              22 C      5.235631712184   -2.378123281770   -0.879892376178
              23 C      3.990507772300   -3.088243924332   -0.965766438969
              24 C      3.013570576793   -2.200485413971   -0.632825033658
              25 C      3.666450208100   -0.945553494614   -0.387056233859
              26 N      5.021799489618   -1.053206033179   -0.575665653197
              27 C      6.562343102443   -4.470934035462   -1.157971403161
              28 C      7.208776645796   -4.998307475025   -2.285330151425
              29 C      7.308211372066   -6.376369294094   -2.466312368583
              30 C      6.769018624423   -7.248787948165   -1.520656162704
              31 C      6.126822140848   -6.734235327392   -0.394143818051
              32 C      6.022550092384   -5.356276282302   -0.214449099926
              33 C     11.203154417877    0.698462190299   -0.733210949999
              34 C     11.836509780537    1.461479105729    0.257664680836
              35 C     13.225420169413    1.573333199193    0.285875850597
              36 C     14.000441460951    0.932331880023   -0.680507522906
              37 C     13.379346817056    0.177751899434   -1.676523277246
              38 C     11.991210452436    0.059446094529   -1.702088598324
              39 C      9.552099414284    2.992508339119   -1.379977583508
              40 C      8.527060903694    3.880254995505   -1.498938262211
              41 C      5.980402968413    5.270097998386   -1.109439999682
              42 C      5.088193528573    5.802585480787   -2.052257141202
              43 C      4.959576559379    7.180946209893   -2.210525383124
              44 C      5.716432426826    8.050922032300   -1.425404293950
              45 C      6.603859556281    7.533278228194   -0.481185761851
              46 C      6.735907174293    6.155292752978   -0.325824913794
              47 N      4.878562314631    1.714241730670   -0.468003728313
              48 H     -2.240505369348   -0.235757564681    1.225383167950
              49 H     -1.535369850660    1.131693910395   -0.736254645998
              50 H      0.869422088470    1.343426594359   -1.304993398498
              51 H      1.886985153326   -1.175626526744    2.035443109390
              52 H     -0.518638814612   -1.388975184219    2.609994526637
              53 H      3.602240909526    4.769211960991    0.039773827409
              54 H     10.925348045836   -1.970207410733   -0.339180966821
              55 H      9.127123155094   -3.971798791670   -0.581906107492
              56 Ni     6.322379606893    0.398144509381   -0.685827761182
              57 H      3.879641623563   -4.136194142258   -1.233367362087
              58 H      1.941114663817   -2.372515365949   -0.580828661536
              59 H      7.632232904710   -4.317767459961   -3.028187717988
              60 H      7.810209404433   -6.769941180726   -3.353619632340
              61 H      6.850174507511   -8.329462642375   -1.660776644040
              62 H      5.708205873150   -7.410141605156    0.355557207226
              63 H      5.529795647832   -4.959088580911    0.676199465690
              64 H     11.231176454248    1.963252742531    1.016482372253
              65 H     13.704549108712    2.165031565021    1.069828289030
              66 H     15.089165178631    1.022906124954   -0.658997463096
              67 H     13.978770270709   -0.319283503659   -2.443075963003
              68 H     11.507750917427   -0.522011761443   -2.490569012126
              69 H     10.610401452887    3.161636539517   -1.563523966186
              70 H      8.581100161901    4.924448949324   -1.796658511128
              71 H      4.496153111539    5.126750793300   -2.674297259517
              72 H      4.263677999150    7.575898072202   -2.954739880163
              73 H      5.613753962897    9.131941062618   -1.547686491735
              74 H      7.195537054365    8.206427958466    0.144116395180
              75 H      7.422333284589    5.753584604658    0.423522388517
              76 H      1.910796637717    2.768278135790    0.675674286374
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     28 
    Coordinates:
               0 C     -1.181903000182   -0.139222388509    0.973131723720
               1 C     -0.786735960847    0.627830700369   -0.123070067088
               2 C      0.564159984025    0.751117718755   -0.441282020660
               3 C      1.540897252316    0.105752614991    0.331376435006
               4 C      1.132133184473   -0.667717559986    1.427172194484
               5 C     -0.218653358144   -0.785932793350    1.747676210672
               6 C      2.979877346477    0.212235186130   -0.017232354952
               7 C      3.597955058177    1.462219382771   -0.035921227475
               8 C      2.916426792475    2.689316808720    0.270815028957
               9 C      3.769693720770    3.698874003113   -0.053566967503
              10 C      4.979773201197    3.081029691164   -0.518279743694
              11 C      6.100040198609    3.801820735309   -0.938045876089
              12 C      7.330476516769    3.175588012221   -1.133239253682
              13 N      7.603812824504    1.852474089865   -0.873236959639
              14 C      8.968279310850    1.741836217016   -0.983914825296
              15 C      9.722250187760    0.587779561162   -0.764860958331
              16 C      9.120288735866   -0.663952405727   -0.645197776603
              17 C      9.853700291165   -1.891449317464   -0.503554441069
              18 C      8.948769652217   -2.900073323132   -0.628978063764
              19 C      7.664918543369   -2.280602259871   -0.806341752667
              20 N      7.774551538259   -0.914054154111   -0.775632979388
              21 C      6.480293198134   -3.001653347829   -0.962357886605
              22 C      5.235828464055   -2.378414201290   -0.878634691080
              23 C      3.990772374652   -3.088738570676   -0.964230482934
              24 C      3.013721324342   -2.200929231129   -0.632020020418
              25 C      3.666381745947   -0.945714938498   -0.386951986165
              26 N      5.021807850646   -1.053338161326   -0.575162179391
              27 C      6.562602853185   -4.471168160149   -1.156376873144
              28 C      7.208438532738   -4.998784916195   -2.283953723681
              29 C      7.307872149213   -6.376892648778   -2.464630597435
              30 C      6.769282040418   -7.249098038151   -1.518427132367
              31 C      6.127710424091   -6.734292882984   -0.391673107264
              32 C      6.023441898060   -5.356280123027   -0.212289010719
              33 C     11.203260872769    0.698462995904   -0.734690939251
              34 C     11.837421276626    1.460845616421    0.256121618716
              35 C     13.226362878893    1.572649975290    0.283284507745
              36 C     14.000602486489    0.932197070149   -0.684082297692
              37 C     13.378686987875    0.178232325331   -1.680059147609
              38 C     11.990530435394    0.060011834701   -1.704584248024
              39 C      9.552109451106    2.992932452078   -1.378927214180
              40 C      8.527150058317    3.880768208930   -1.497069519621
              41 C      5.980534075576    5.270320296079   -1.107904674540
              42 C      5.089382696208    5.803319830041   -2.051436742769
              43 C      4.961013653278    7.181749558938   -2.209180396632
              44 C      5.717055105899    8.051325929724   -1.422810734600
              45 C      6.603421510702    7.533176742765   -0.477867577800
              46 C      6.735235909327    6.155103634766   -0.323045526438
              47 N      4.878305474818    1.714263539196   -0.468297983832
              48 H     -2.241439558348   -0.235687708630    1.222206800891
              49 H     -1.535551321712    1.129967486392   -0.740434197045
              50 H      0.869516250619    1.341653657539   -1.308102261882
              51 H      1.885836907666   -1.173911008189    2.035316012148
              52 H     -0.520045830424   -1.387118109865    2.608891808035
              53 H      3.601454315230    4.769124741516    0.038983256015
              54 H     10.925721811555   -1.969924381413   -0.340549474504
              55 H      9.127528445310   -3.971658299171   -0.581898204890
              56 Ni     6.322467210491    0.398010625744   -0.685544611865
              57 H      3.880089037278   -4.136874604976   -1.231179217500
              58 H      1.941280162010   -2.373062687267   -0.580080927115
              59 H      7.631424071739   -4.318419760749   -3.027241410994
              60 H      7.809385198986   -6.770652511226   -3.352128310665
              61 H      6.850417266443   -8.329807418619   -1.658313635744
              62 H      5.709582256730   -7.410021438999    0.358463430317
              63 H      5.531181948285   -4.958896866190    0.678551209292
              64 H     11.232700450081    1.962162509254    1.015726630227
              65 H     13.706136380176    2.163881383690    1.067187896438
              66 H     15.089340224720    1.022759505061   -0.663393763140
              67 H     13.977481883703   -0.318394912490   -2.447370219977
              68 H     11.506394694224   -0.521019135676   -2.492972658071
              69 H     10.610398656873    3.162172579590   -1.562453487172
              70 H      8.581205334002    4.925188311572   -1.794018016011
              71 H      4.497923539757    5.127817593778   -2.674388684515
              72 H      4.265902078458    7.577091392005   -2.953920154260
              73 H      5.614583563687    9.132408242284   -1.544693069012
              74 H      7.194473560231    8.205998474002    0.148380549461
              75 H      7.420795188849    5.752973911722    0.426879141541
              76 H      1.909676288077    2.768093138046    0.673371863291
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     29 
    Coordinates:
               0 C     -1.182240882475   -0.139257592371    0.971968631176
               1 C     -0.786924157963    0.627304511365   -0.124526071946
               2 C      0.564026730618    0.750607681223   -0.442491335787
               3 C      1.540665891702    0.105736914912    0.330690249776
               4 C      1.131762652289   -0.667242405209    1.426775329694
               5 C     -0.219081126032   -0.785457439529    1.747048838617
               6 C      2.979721499972    0.212222224887   -0.017638481494
               7 C      3.597741522706    1.462208931610   -0.036386184410
               8 C      2.916078846576    2.689293878388    0.270140132577
               9 C      3.769398253349    3.698863929920   -0.053993818737
              10 C      4.979656030761    3.081059215488   -0.518312846434
              11 C      6.100018932576    3.801893981152   -0.937660948835
              12 C      7.330486950850    3.175708857593   -1.132715494095
              13 N      7.603841776520    1.852536414898   -0.873021461491
              14 C      8.968317876620    1.741932481712   -0.983774194397
              15 C      9.722280675451    0.587846065707   -0.765046371153
              16 C      9.120329957660   -0.663861143784   -0.645276217500
              17 C      9.853810896627   -1.891322476555   -0.503734665333
              18 C      8.948892189899   -2.899978453883   -0.628816782859
              19 C      7.664978876338   -2.280580425376   -0.805998850603
              20 N      7.774556259463   -0.914006766178   -0.775411771633
              21 C      6.480387897571   -3.001703920400   -0.961799005797
              22 C      5.235917507179   -2.378527902247   -0.878070734687
              23 C      3.990891850132   -3.088937810887   -0.963571240431
              24 C      3.013793443470   -2.201117994091   -0.631627028629
              25 C      3.666352692358   -0.945775393061   -0.386901522756
              26 N      5.021813971883   -1.053386588212   -0.574912972849
              27 C      6.562737715878   -4.471245936436   -1.155672857720
              28 C      7.208285120925   -4.998938914305   -2.283373603460
              29 C      7.307710512644   -6.377062144653   -2.463955544185
              30 C      6.769393551537   -7.249195598627   -1.517528349440
              31 C      6.128105597610   -6.734309130207   -0.390650410771
              32 C      6.023844636621   -5.356278160301   -0.211362886430
              33 C     11.203318696089    0.698452835056   -0.735320123236
              34 C     11.837882296352    1.460450299243    0.255514111316
              35 C     13.226843687120    1.572179128526    0.282191323333
              36 C     14.000688794705    0.932021370357   -0.685685650037
              37 C     13.378360514037    0.178420453704   -1.681684672360
              38 C     11.990190632761    0.060287789433   -1.705723754470
              39 C      9.552121052981    2.993149631236   -1.378478997400
              40 C      8.527188108907    3.881020407599   -1.496264731866
              41 C      5.980581215249    5.270429893488   -1.107272099338
              42 C      5.089937331706    5.803643677411   -2.051157375389
              43 C      4.961663591461    7.182105726233   -2.208659966231
              44 C      5.717286718818    8.051506568599   -1.421689085724
              45 C      6.603138017680    7.533139241582   -0.476380808092
              46 C      6.734865087322    6.155028207302   -0.321803931774
              47 N      4.878191213500    1.714288452335   -0.468447521053
              48 H     -2.241819757510   -0.235730336037    1.220859928018
              49 H     -1.535665017093    1.129047832477   -0.742300020647
              50 H      0.869515079333    1.340771152366   -1.309521350834
              51 H      1.885397994122   -1.173054891134    2.035321613872
              52 H     -0.520584969893   -1.386242720409    2.608504489283
              53 H      3.601072079567    4.769108995186    0.038484358602
              54 H     10.925879095402   -1.969731571587   -0.341002787150
              55 H      9.127698367292   -3.971555649219   -0.581685986152
              56 Ni     6.322541693705    0.397932245352   -0.685407914116
              57 H      3.880295864030   -4.137156795774   -1.230232576232
              58 H      1.941358915546   -2.373299039623   -0.579681626011
              59 H      7.631053324662   -4.318635455117   -3.026841440661
              60 H      7.808998746612   -6.770878202498   -3.351555017798
              61 H      6.850507744746   -8.329915766765   -1.657345940386
              62 H      5.710191702940   -7.409975138570    0.359661878112
              63 H      5.531804845752   -4.958836480203    0.679573377307
              64 H     11.233463600078    1.961527938106    1.015517953053
              65 H     13.706946718749    2.163117997746    1.066112408350
              66 H     15.089437115163    1.022538868498   -0.665379532242
              67 H     13.976846278503   -0.317989593425   -2.449377997472
              68 H     11.505703183284   -0.520488130449   -2.494086668463
              69 H     10.610406429269    3.162445399066   -1.561980116550
              70 H      8.581242471469    4.925545860717   -1.792848450247
              71 H      4.498782249610    5.128279821847   -2.674547656766
              72 H      4.266938599832    7.577620165985   -2.953668358555
              73 H      5.614896935606    9.132616557624   -1.543388789547
              74 H      7.193861629796    8.205818010064    0.150330556528
              75 H      7.420014348938    5.752716995971    0.428400063566
              76 H      1.909201384043    2.768029373609    0.672391407983
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     30 
    Coordinates:
               0 C     -1.182530035462   -0.139241578760    0.970992956896
               1 C     -0.787106893145    0.626771373488   -0.125848936235
               2 C      0.563889239869    0.750075315811   -0.443626528590
               3 C      1.540451870352    0.105727804709    0.330064971338
               4 C      1.131458916561   -0.666695634736    1.426506353998
               5 C     -0.219430170908   -0.784887258150    1.746609578931
               6 C      2.979577820278    0.212196768755   -0.018018700183
               7 C      3.597531330565    1.462186375570   -0.036884176731
               8 C      2.915700024094    2.689263607378    0.269331453657
               9 C      3.769087163089    3.698844369945   -0.054529615411
              10 C      4.979515556446    3.081069139573   -0.518462831251
              11 C      6.099982618692    3.801954063253   -0.937368354722
              12 C      7.330497666724    3.175825524264   -1.132211716372
              13 N      7.603867746897    1.852598347270   -0.872816320151
              14 C      8.968357386674    1.742032678913   -0.983597239910
              15 C      9.722305161423    0.587913102607   -0.765204391117
              16 C      9.120357098745   -0.663774030143   -0.645354686437
              17 C      9.853918080674   -1.891194020777   -0.503939844183
              18 C      8.949014515969   -2.899886026591   -0.628720435351
              19 C      7.665036408277   -2.280566538860   -0.805668523945
              20 N      7.774549321310   -0.913961662348   -0.775187041965
              21 C      6.480483729808   -3.001767831474   -0.961249538100
              22 C      5.235999804382   -2.378669804126   -0.877491265504
              23 C      3.991005620630   -3.089169692138   -0.962858476672
              24 C      3.013859327768   -2.201320404340   -0.631224694019
              25 C      3.666324827947   -0.945861959956   -0.386813570994
              26 N      5.021817383283   -1.053464853652   -0.574636422779
              27 C      6.562878572229   -4.471332480753   -1.155015914732
              28 C      7.208154438018   -4.999071318845   -2.282841247094
              29 C      7.307557396857   -6.377208055356   -2.463366098927
              30 C      6.769485104608   -7.249286147787   -1.516749416682
              31 C      6.128472387443   -6.734345913955   -0.389740781562
              32 C      6.024231619091   -5.356299761191   -0.210510703579
              33 C     11.203371707556    0.698430581833   -0.735909215150
              34 C     11.838317809248    1.459974092208    0.255012287457
              35 C     13.227297307760    1.571635638306    0.281232190186
              36 C     14.000762720710    0.931852587908   -0.687198255846
              37 C     13.378038624429    0.178689401904   -1.683285433915
              38 C     11.989857586955    0.060633600730   -1.706862700847
              39 C      9.552149573877    2.993389060193   -1.377912726309
              40 C      8.527239902258    3.881282628393   -1.495415524932
              41 C      5.980611093893    5.270527398303   -1.106740700529
              42 C      5.090587725726    5.803949522529   -2.051079035173
              43 C      4.962414722242    7.182448121919   -2.208331971244
              44 C      5.717507147894    8.051668136679   -1.420652006795
              45 C      6.602733433452    7.533078725008   -0.474878158468
              46 C      6.734374951449    6.154928269380   -0.320554401651
              47 N      4.878068646568    1.714299811687   -0.468668599930
              48 H     -2.242141947726   -0.235705752636    1.219748041380
              49 H     -1.535795893658    1.128093739221   -0.744027606604
              50 H      0.869478338713    1.339837491216   -1.310898044643
              51 H      1.885046811252   -1.172092814330    2.035455787027
              52 H     -0.521009313031   -1.385219385322    2.608355128080
              53 H      3.600663509751    4.769083699806    0.037859844278
              54 H     10.926036778307   -1.969531713128   -0.341506851833
              55 H      9.127880637496   -3.971454403320   -0.581578591412
              56 Ni     6.322635152784    0.397812257460   -0.685294009520
              57 H      3.880492789192   -4.137483033235   -1.229186760185
              58 H      1.941430930419   -2.373544196489   -0.579284586292
              59 H      7.630726998910   -4.318814334304   -3.026462344662
              60 H      7.808632909226   -6.771056364798   -3.351070605087
              61 H      6.850563007160   -8.330014503244   -1.656530597112
              62 H      5.710750548255   -7.409961482342    0.360723205720
              63 H      5.532398696854   -4.958821359747    0.680523575399
              64 H     11.234185405673    1.960756019904    1.015439396387
              65 H     13.707717697506    2.162222620708    1.065222085458
              66 H     15.089520080188    1.022336082778   -0.667259059531
              67 H     13.976238406988   -0.317435464039   -2.451386948907
              68 H     11.505014357790   -0.519837549156   -2.495235298795
              69 H     10.610444469708    3.162758844348   -1.561300096444
              70 H      8.581314443705    4.925923744346   -1.791592732788
              71 H      4.499814230944    5.128727876012   -2.674983526727
              72 H      4.268163335708    7.578139653173   -2.953687330945
              73 H      5.615202493120    9.132806320532   -1.542166417541
              74 H      7.193040915841    8.205605532190    0.152388329506
              75 H      7.419034593714    5.752440896066    0.430003472173
              76 H      1.908683385562    2.767966522205    0.671243005649
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     31 
    Coordinates:
               0 C     -1.182663104076   -0.139272936422    0.970522471818
               1 C     -0.787230145589    0.626432440565   -0.126529306362
               2 C      0.563781148595    0.749763986811   -0.444243714349
               3 C      1.540331297417    0.105740473484    0.329712548745
               4 C      1.131341156581   -0.666389360280    1.426363741672
               5 C     -0.219561550222   -0.784590892035    1.746411603245
               6 C      2.979492595070    0.212202165376   -0.018256554277
               7 C      3.597422945389    1.462188031734   -0.037183594327
               8 C      2.915517952239    2.689266730259    0.268901012931
               9 C      3.768914614767    3.698849993236   -0.054906110258
              10 C      4.979438806908    3.081079286259   -0.518601040663
              11 C      6.099962768079    3.801997457937   -0.937259970638
              12 C      7.330509665331    3.175902403112   -1.131959337084
              13 N      7.603883804848    1.852646912814   -0.872731124898
              14 C      8.968382904140    1.742103328098   -0.983496688719
              15 C      9.722307609485    0.587965264186   -0.765269426514
              16 C      9.120341250487   -0.663702885193   -0.645351726086
              17 C      9.853953855375   -1.891089310015   -0.503998207156
              18 C      8.949055386769   -2.899808130975   -0.628573823588
              19 C      7.665046494651   -2.280543205060   -0.805422946096
              20 N      7.774515722328   -0.913911366308   -0.775019957855
              21 C      6.480526294947   -3.001797638549   -0.960909056468
              22 C      5.236024476865   -2.378750314780   -0.877166301781
              23 C      3.991038813807   -3.089270518462   -0.962555062788
              24 C      3.013871527707   -2.201410047707   -0.631048432610
              25 C      3.666290841223   -0.945899177746   -0.386793850760
              26 N      5.021803494174   -1.053512411438   -0.574464737390
              27 C      6.562962887727   -4.471371553956   -1.154640383100
              28 C      7.208106362534   -4.999109036596   -2.282535216249
              29 C      7.307504919203   -6.377251496947   -2.463051592105
              30 C      6.769564713762   -7.249314767758   -1.516347746216
              31 C      6.128696837987   -6.734370709251   -0.389259261962
              32 C      6.024455893496   -5.356319305430   -0.210037077863
              33 C     11.203393356306    0.698397464481   -0.736230996220
              34 C     11.838566722196    1.459648984521    0.254760917832
              35 C     13.227558172354    1.571250448275    0.280723932232
              36 C     14.000793683070    0.931688456363   -0.688040128263
              37 C     13.377832510192    0.178800514901   -1.684189154750
              38 C     11.989644038161    0.060810477176   -1.707506160525
              39 C      9.552176688513    2.993537422192   -1.377586694801
              40 C      8.527282224590    3.881445901415   -1.494946265276
              41 C      5.980622554069    5.270593817533   -1.106502529766
              42 C      5.090960652915    5.804133289388   -2.051099208254
              43 C      4.962841219939    7.182658359166   -2.208187536148
              44 C      5.717613859140    8.051766013671   -1.420081372355
              45 C      6.602471984212    7.533041582907   -0.474035416780
              46 C      6.734072107359    6.154866363480   -0.319873832965
              47 N      4.878004382562    1.714316992840   -0.468834784624
              48 H     -2.242284379285   -0.235755667226    1.219230411696
              49 H     -1.535917787359    1.127497926467   -0.744917610315
              50 H      0.869387699083    1.339303811829   -1.311661360916
              51 H      1.884927318697   -1.171544887172    2.035514862294
              52 H     -0.521142763600   -1.384674912659    2.608329455541
              53 H      3.600423696538    4.769087204888    0.037400480113
              54 H     10.926104064543   -1.969376379685   -0.341749148707
              55 H      9.127963753638   -3.971369156209   -0.581392401316
              56 Ni     6.322709654770    0.397715036852   -0.685232740012
              57 H      3.880560619449   -4.137625543574   -1.228732164241
              58 H      1.941443017043   -2.373650290090   -0.579132094754
              59 H      7.630573667061   -4.318864729529   -3.026227647870
              60 H      7.808474830431   -6.771093640590   -3.350818180415
              61 H      6.850629492129   -8.330045008961   -1.656127103309
              62 H      5.711085612944   -7.409969316188    0.361282115884
              63 H      5.532739764946   -4.958843886563    0.681062103866
              64 H     11.234601406391    1.960261138689    1.015433758749
              65 H     13.708172689452    2.161609685847    1.064765241951
              66 H     15.089557814002    1.022135660090   -0.668311419849
              67 H     13.975874791796   -0.317154468333   -2.452523857890
              68 H     11.504567820940   -0.519473947207   -2.495875151034
              69 H     10.610481809801    3.162950995686   -1.560883419485
              70 H      8.581385168541    4.926158023470   -1.790869415598
              71 H      4.500411363063    5.128998769086   -2.675309403768
              72 H      4.268868295376    7.578460141863   -2.953744122868
              73 H      5.615352780124    9.132921500166   -1.541476061290
              74 H      7.192527421905    8.205469580948    0.153574065278
              75 H      7.418450270793    5.752281528988    0.430887843780
              76 H      1.908441472759    2.767961350297    0.670667115397
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     32 
    Coordinates:
               0 C     -1.182671518908   -0.139295008723    0.970451718424
               1 C     -0.787305972520    0.626191804310   -0.126773088228
               2 C      0.563698238070    0.749550057336   -0.444530488035
               3 C      1.540283047529    0.105754873721    0.329546857663
               4 C      1.131374907058   -0.666165920856    1.426381805508
               5 C     -0.219516842367   -0.784375858065    1.746476206989
               6 C      2.979458300422    0.212202091440   -0.018396823074
               7 C      3.597366201260    1.462183985292   -0.037432929619
               8 C      2.915382409274    2.689271041973    0.268468552961
               9 C      3.768785381629    3.698852457330   -0.055322821682
              10 C      4.979370133562    3.081071063104   -0.518853385906
              11 C      6.099942546189    3.802023070083   -0.937314388120
              12 C      7.330533232161    3.175964074475   -1.131818822019
              13 N      7.603904682118    1.852694098256   -0.872694858796
              14 C      8.968416409391    1.742170493744   -0.983375431687
              15 C      9.722311413367    0.588014083202   -0.765265232359
              16 C      9.120314105154   -0.663642749482   -0.645323209451
              17 C      9.853970575721   -1.890999265060   -0.504012759389
              18 C      8.949079029624   -2.899741780285   -0.628481561352
              19 C      7.665047969099   -2.280524892159   -0.805237984984
              20 N      7.774476750075   -0.913863434171   -0.774860087924
              21 C      6.480559317026   -3.001824813990   -0.960677195412
              22 C      5.236034860826   -2.378835667308   -0.876926169407
              23 C      3.991056990916   -3.089368928086   -0.962300528790
              24 C      3.013874761057   -2.201477326155   -0.630927086498
              25 C      3.666273421848   -0.945947152422   -0.386747385626
              26 N      5.021797616433   -1.053581816146   -0.574294304583
              27 C      6.563024263611   -4.471398925216   -1.154434288656
              28 C      7.208105622591   -4.999103213881   -2.282371739304
              29 C      7.307465895922   -6.377247583753   -2.462933758631
              30 C      6.769544144311   -7.249317576924   -1.516230148160
              31 C      6.128735517206   -6.734400052212   -0.389097454983
              32 C      6.024528918010   -5.356348434118   -0.209826937241
              33 C     11.203413819880    0.698363615286   -0.736392861135
              34 C     11.838726093676    1.459295763756    0.254752296900
              35 C     13.227724626924    1.570857466205    0.280572461880
              36 C     14.000811564790    0.931569425919   -0.688496394567
              37 C     13.377702080916    0.178992661449   -1.684788719735
              38 C     11.989510558820    0.061043176951   -1.707958507367
              39 C      9.552228212574    2.993669435108   -1.377256406530
              40 C      8.527343246077    3.881579314142   -1.494587604463
              41 C      5.980611662036    5.270635658086   -1.106490102838
              42 C      5.091317115374    5.804240667380   -2.051375211120
              43 C      4.963229524284    7.182788751015   -2.208340098219
              44 C      5.717650886079    8.051820320392   -1.419821636472
              45 C      6.602136532260    7.533006610947   -0.473474437089
              46 C      6.733720909272    6.154813351638   -0.319431274231
              47 N      4.877964123148    1.714322835498   -0.469044318587
              48 H     -2.242283476364   -0.235792550107    1.219194820078
              49 H     -1.536031989734    1.127074612062   -0.745262744400
              50 H      0.869257351407    1.338943142789   -1.312065343512
              51 H      1.884996591532   -1.171148551592    2.035630412527
              52 H     -0.521038709228   -1.384281363947    2.608539584605
              53 H      3.600225733662    4.769088157765    0.036888922596
              54 H     10.926144842258   -1.969245642994   -0.341901474256
              55 H      9.128035862555   -3.971295138128   -0.581289724084
              56 Ni     6.322805397204    0.397590483076   -0.685202583420
              57 H      3.880590064875   -4.137762988471   -1.228332779063
              58 H      1.941444159256   -2.373723444832   -0.579048771215
              59 H      7.630553703107   -4.318852329993   -3.026068082417
              60 H      7.808392617532   -6.771057201921   -3.350738464502
              61 H      6.850565489555   -8.330046015313   -1.656053122938
              62 H      5.711134714897   -7.409997821874    0.361449313207
              63 H      5.532851135842   -4.958899395395    0.681303555615
              64 H     11.234861405948    1.959696912686    1.015644590433
              65 H     13.708465997218    2.160960278504    1.064728443991
              66 H     15.089579716062    1.021994551791   -0.668893336851
              67 H     13.975665683547   -0.316738664413   -2.453329507376
              68 H     11.504257167715   -0.519016915106   -2.496385508717
              69 H     10.610550775025    3.163127305000   -1.560417186470
              70 H      8.581495435685    4.926345581709   -1.790310225680
              71 H      4.501014690812    5.129167144491   -2.675883318925
              72 H      4.269542086044    7.578665370727   -2.954123359987
              73 H      5.615411866799    9.132987484879   -1.541130452819
              74 H      7.191916821195    8.205358895999    0.154475129945
              75 H      7.417816928595    5.752180102240    0.431559657162
              76 H      1.908262416780    2.767976169795    0.670124148920
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     33 
    Coordinates:
               0 C     -1.182521722979   -0.139346753529    0.970958075669
               1 C     -0.787321808300    0.626162690044   -0.126305636669
               2 C      0.563642055331    0.749564104394   -0.444241422606
               3 C      1.540332629490    0.105785871063    0.329699363386
               4 C      1.131596864993   -0.666178826160    1.426576562303
               5 C     -0.219249734497   -0.784422286856    1.746845691191
               6 C      2.979481446464    0.212231876976   -0.018365687600
               7 C      3.597401541347    1.462206096194   -0.037478374998
               8 C      2.915431643714    2.689312783409    0.268400967230
               9 C      3.768781862789    3.698881237989   -0.055592669258
              10 C      4.979357306483    3.081066709126   -0.519099155196
              11 C      6.099936384692    3.802027427346   -0.937552030108
              12 C      7.330557295952    3.175980648314   -1.131902060636
              13 N      7.603909770623    1.852723325951   -0.872729271636
              14 C      8.968430182180    1.742196787881   -0.983271681160
              15 C      9.722287241797    0.588031714468   -0.765128825466
              16 C      9.120247225145   -0.663619278738   -0.645228273489
              17 C      9.853917232442   -1.890964927636   -0.503971809316
              18 C      8.949021492410   -2.899712080343   -0.628452300749
              19 C      7.664995959816   -2.280509346749   -0.805201902280
              20 N      7.774411827579   -0.913827409631   -0.774782794635
              21 C      6.480526733281   -3.001824118659   -0.960694478462
              22 C      5.235980594965   -2.378861700128   -0.876944608913
              23 C      3.990984361875   -3.089335304000   -0.962447642160
              24 C      3.013822392248   -2.201437642429   -0.630992625263
              25 C      3.666250543976   -0.945946383989   -0.386742016480
              26 N      5.021771818467   -1.053619763977   -0.574240792655
              27 C      6.563012500278   -4.471384184073   -1.154563106585
              28 C      7.208130442885   -4.998998700853   -2.282517278563
              29 C      7.307478219484   -6.377134239654   -2.463185068415
              30 C      6.769516934501   -7.249265542651   -1.516563848816
              31 C      6.128689160804   -6.734435312417   -0.389402470062
              32 C      6.024489048570   -5.356395135070   -0.210024193916
              33 C     11.203394258213    0.698322462385   -0.736220160080
              34 C     11.838666748155    1.459128705256    0.255050074784
              35 C     13.227664648737    1.570675966420    0.280944705107
              36 C     14.000778262975    0.931493360326   -0.688177731725
              37 C     13.377703533942    0.179035956040   -1.684580768989
              38 C     11.989513934261    0.061100106824   -1.707823427773
              39 C      9.552284581146    2.993705706927   -1.377071286155
              40 C      8.527405953162    3.881607419687   -1.494539315429
              41 C      5.980584411032    5.270634724102   -1.106795261398
              42 C      5.091378072225    5.804199013614   -2.051770043535
              43 C      4.963282361352    7.182752418487   -2.208741769056
              44 C      5.717597264945    8.051798770589   -1.420146443102
              45 C      6.601993634919    7.533005714622   -0.473703153689
              46 C      6.733594957849    6.154813284714   -0.319644164294
              47 N      4.877972725874    1.714335889312   -0.469194759633
              48 H     -2.242099018708   -0.235875040473    1.219837409092
              49 H     -1.536137700898    1.127035704794   -0.744694195485
              50 H      0.869064446722    1.338982786006   -1.311806257900
              51 H      1.885303006109   -1.171161782997    2.035718296206
              52 H     -0.520636992736   -1.384349897708    2.608941136626
              53 H      3.600181074719    4.769118967585    0.036522720778
              54 H     10.926097877540   -1.969205899844   -0.341902020195
              55 H      9.128008902810   -3.971261393359   -0.581276931707
              56 Ni     6.322863775487    0.397498089654   -0.685225325385
              57 H      3.880469466705   -4.137708595768   -1.228538560152
              58 H      1.941386338642   -2.373668264576   -0.579153170741
              59 H      7.630606678679   -4.318697532822   -3.026151575832
              60 H      7.808430142120   -6.770865360152   -3.351010453356
              61 H      6.850526924363   -8.329984478619   -1.656472306823
              62 H      5.711065654949   -7.410077011283    0.361093091801
              63 H      5.532804302882   -4.959019825755    0.681133908388
              64 H     11.234767671936    1.959453228545    1.015966287529
              65 H     13.708387433960    2.160676306301    1.065188520823
              66 H     15.089546643226    1.021907279062   -0.668528682171
              67 H     13.975729379016   -0.316601235741   -2.453134652426
              68 H     11.504236725921   -0.518876421669   -2.496298328676
              69 H     10.610630145967    3.163181663385   -1.560088688558
              70 H      8.581624087580    4.926382570792   -1.790218845791
              71 H      4.501139056411    5.129118736273   -2.676329905714
              72 H      4.269662833327    7.578614969860   -2.954596658223
              73 H      5.615346573995    9.132963276304   -1.541470533584
              74 H      7.191695788383    8.205353000708    0.154325194481
              75 H      7.417634422110    5.752225313901    0.431420275524
              76 H      1.908347324745    2.768059031132    0.670139173255
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     34 
    Coordinates:
               0 C     -1.182197186534   -0.139413173021    0.972017338922
               1 C     -0.787251428335    0.626343525520   -0.125158666037
               2 C      0.563641680950    0.749791866803   -0.443405016390
               3 C      1.540499132480    0.105815670223    0.330146683614
               4 C      1.132019792568   -0.666415957386    1.426943712433
               5 C     -0.218749662962   -0.784705319602    1.747512464934
               6 C      2.979586446557    0.212265129727   -0.018166594596
               7 C      3.597528538777    1.462231287350   -0.037386484714
               8 C      2.915595412120    2.689366540810    0.268463745967
               9 C      3.768880582367    3.698914347651   -0.055804893857
              10 C      4.979385368585    3.081049141145   -0.519424362895
              11 C      6.099948396591    3.802010056864   -0.937981023466
              12 C      7.330605576782    3.175968578414   -1.132155221816
              13 N      7.603926935330    1.852744606702   -0.872820607685
              14 C      8.968456922688    1.742202720050   -0.983143702693
              15 C      9.722271221396    0.588030114081   -0.764878715940
              16 C      9.120176694935   -0.663626666286   -0.645097075838
              17 C      9.853832940009   -1.890979662555   -0.503866783717
              18 C      8.948932405018   -2.899715948283   -0.628525655793
              19 C      7.664928403064   -2.280501948185   -0.805293521915
              20 N      7.774349766530   -0.913803697831   -0.774735078220
              21 C      6.480470384992   -3.001809177415   -0.960918507016
              22 C      5.235903671292   -2.378867995731   -0.877135103929
              23 C      3.990884173252   -3.089264235154   -0.962720115115
              24 C      3.013759098393   -2.201341217160   -0.631148846893
              25 C      3.666258797588   -0.945936657472   -0.386710496993
              26 N      5.021763783398   -1.053665560623   -0.574222229428
              27 C      6.562944766319   -4.471342971958   -1.154972353110
              28 C      7.208199384620   -4.998840287834   -2.282899743922
              29 C      7.307489491263   -6.376961304023   -2.463733821955
              30 C      6.769329310129   -7.249178586456   -1.517310225354
              31 C      6.128357356017   -6.734463534617   -0.390179076346
              32 C      6.024212564340   -5.356440901744   -0.210630524632
              33 C     11.203375524548    0.698289404859   -0.735770633577
              34 C     11.838459407351    1.458980677037    0.255718778173
              35 C     13.227448303378    1.570555156425    0.281871441129
              36 C     14.000731944020    0.931517661621   -0.687215509983
              37 C     13.377844274550    0.179182253580   -1.683825621794
              38 C     11.989663664926    0.061212673916   -1.707325382481
              39 C      9.552372749403    2.993678923038   -1.376967533058
              40 C      8.527496349684    3.881559803992   -1.494722294231
              41 C      5.980535946396    5.270593973054   -1.107409904535
              42 C      5.091313829170    5.804015268897   -2.052436928599
              43 C      4.963164421592    7.182558252646   -2.209528032153
              44 C      5.717428176045    8.051707740870   -1.421006984545
              45 C      6.601833832642    7.533040626949   -0.474502411082
              46 C      6.733496267333    6.154865985754   -0.320313510292
              47 N      4.878033383854    1.714341010666   -0.469343078491
              48 H     -2.241716091761   -0.235974925672    1.221133475421
              49 H     -1.536201532731    1.127381609857   -0.743250893676
              50 H      0.868844450453    1.339406760478   -1.310912136944
              51 H      1.885853643575   -1.171567237290    2.035785713142
              52 H     -0.519932426758   -1.384837526445    2.609537270865
              53 H      3.600253291842    4.769155796987    0.036219558678
              54 H     10.926002839477   -1.969247524858   -0.341737248461
              55 H      9.127947306503   -3.971263602531   -0.581417545847
              56 Ni     6.322933979967    0.397402024927   -0.685283522442
              57 H      3.880276727159   -4.137601026247   -1.228920215199
              58 H      1.941315376702   -2.373543634394   -0.579351955761
              59 H      7.630825528821   -4.318467206497   -3.026382078024
              60 H      7.808555524980   -6.770591401295   -3.351539292597
              61 H      6.850290870812   -8.329883892493   -1.657353655289
              62 H      5.710570885016   -7.410168864082    0.360167419820
              63 H      5.532410458914   -4.959158609347    0.680502359786
              64 H     11.234415660416    1.959195106006    1.016592312796
              65 H     13.708032556448    2.160454729752    1.066276379352
              66 H     15.089495669265    1.021947677800   -0.667379851823
              67 H     13.976053807046   -0.316314423404   -2.452327056403
              68 H     11.504482977583   -0.518654269507   -2.495940102853
              69 H     10.610743810642    3.163156503253   -1.559834659683
              70 H      8.581801637726    4.926301000111   -1.790502207688
              71 H      4.501100720378    5.128865620841   -2.676945411636
              72 H      4.269537496880    7.578321080031   -2.955430165080
              73 H      5.615124612836    9.132856167723   -1.542434056215
              74 H      7.191500866638    8.205447564888    0.153495703052
              75 H      7.417551403602    5.752419901772    0.430809103436
              76 H      1.908586915713    2.768184422782    0.670374919694
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     35 
    Coordinates:
               0 C     -1.181803854735   -0.139482503440    0.973390400716
               1 C     -0.787138860626    0.626715204702   -0.123573861818
               2 C      0.563667359317    0.750206168646   -0.442189073185
               3 C      1.540719553317    0.105843819088    0.330794834928
               4 C      1.132512859228   -0.666844303189    1.427383513106
               5 C     -0.218164361465   -0.785186676557    1.748307872650
               6 C      2.979719027607    0.212310997377   -0.017848756764
               7 C      3.597703955569    1.462268476960   -0.037128905373
               8 C      2.915880475479    2.689435570607    0.268834145431
               9 C      3.769065717156    3.698956691270   -0.055827700322
              10 C      4.979453011951    3.081036190850   -0.519667845161
              11 C      6.099966880106    3.801972721373   -0.938473926254
              12 C      7.330642067167    3.175918237614   -1.132535709619
              13 N      7.603926120896    1.852746726987   -0.872921153700
              14 C      8.968458796107    1.742169076661   -0.983023204622
              15 C      9.722232619052    0.587997977799   -0.764534097593
              16 C      9.120092408859   -0.663669086258   -0.644924596923
              17 C      9.853713433666   -1.891049490183   -0.503774683686
              18 C      8.948799463521   -2.899756917618   -0.628674337591
              19 C      7.664830658262   -2.280501798846   -0.805509591637
              20 N      7.774281436645   -0.913800823268   -0.774755894903
              21 C      6.480371270556   -3.001777205428   -0.961323569476
              22 C      5.235789942894   -2.378826752409   -0.877509991839
              23 C      3.990729138941   -3.089098787635   -0.963280182631
              24 C      3.013665405617   -2.201178888237   -0.631431113494
              25 C      3.666263627365   -0.945890444829   -0.386713567626
              26 N      5.021742697852   -1.053679065998   -0.574314755313
              27 C      6.562825109938   -4.471276868074   -1.155609414207
              28 C      7.208250437387   -4.998628173620   -2.283509689305
              29 C      7.307510745400   -6.376726365914   -2.464539712855
              30 C      6.769158183263   -7.249066814388   -1.518340753575
              31 C      6.128027029339   -6.734500825843   -0.391231142398
              32 C      6.023909571576   -5.356503136425   -0.211484953683
              33 C     11.203322643127    0.698266976676   -0.735080940782
              34 C     11.838092563252    1.459061558255    0.256540673758
              35 C     13.227066982604    1.570691084594    0.283089209842
              36 C     14.000648953539    0.931604743015   -0.685729734647
              37 C     13.378077674276    0.179172058526   -1.682461382588
              38 C     11.989909360119    0.061143284355   -1.706359054635
              39 C      9.552449257102    2.993575605657   -1.376959814474
              40 C      8.527573364652    3.881427860954   -1.495103577382
              41 C      5.980481147990    5.270513884019   -1.108181874378
              42 C      5.090974779451    5.803718946669   -2.053060173727
              43 C      4.962753709169    7.182232345525   -2.210394667140
              44 C      5.717230418589    8.051559686881   -1.422279006194
              45 C      6.601924096624    7.533104575825   -0.475927733435
              46 C      6.733653950009    6.154963614400   -0.321485918532
              47 N      4.878117876524    1.714347103752   -0.469403466286
              48 H     -2.241253766805   -0.236075756155    1.222788266098
              49 H     -1.536235680431    1.128069957922   -0.741231484761
              50 H      0.868616029485    1.340149866494   -1.309559852519
              51 H      1.886488616810   -1.172306577195    2.035790092806
              52 H     -0.519122495368   -1.385679899035    2.610160015522
              53 H      3.600444298214    4.769203575933    0.036131208776
              54 H     10.925861919835   -1.969376315885   -0.341534451151
              55 H      9.127824113211   -3.971306934097   -0.581671386684
              56 Ni     6.322949237123    0.397355933201   -0.685364055095
              57 H      3.879990333113   -4.137352359762   -1.229750606045
              58 H      1.941214541792   -2.373346376406   -0.579671903133
              59 H      7.631022311670   -4.318154029495   -3.026817243403
              60 H      7.808706897967   -6.770234300467   -3.352326640965
              61 H      6.850103481550   -8.329753819341   -1.658537205038
              62 H      5.710095277052   -7.410302552826    0.358948778551
              63 H      5.531992929619   -4.959337531629    0.679636120394
              64 H     11.233811239726    1.959318570064    1.017197595685
              65 H     13.707404697613    2.160669667127    1.067585663994
              66 H     15.089404842577    1.022064368733   -0.665594863542
              67 H     13.976557364337   -0.316343794775   -2.450740592764
              68 H     11.504956519933   -0.518783739237   -2.495069301740
              69 H     10.610848001878    3.163037629259   -1.559682041099
              70 H      8.581965763477    4.926101531303   -1.791106367897
              71 H      4.500590927371    5.128445889166   -2.677273821843
              72 H      4.268903470124    7.577822037317   -2.956181772478
              73 H      5.614863222409    9.132680124086   -1.543905172741
              74 H      7.191770981666    8.205633125678    0.151771128365
              75 H      7.417942470137    5.752723182789    0.429532154460
              76 H      1.909001513235    2.768342284804    0.671050668075
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     36 
    Coordinates:
               0 C     -1.181306071328   -0.139554581698    0.975108946147
               1 C     -0.786946848594    0.627271441430   -0.121522970881
               2 C      0.563756206029    0.750796852301   -0.440567198167
               3 C      1.541032344876    0.105868437147    0.331674621882
               4 C      1.133112171867   -0.667460021844    1.427929278982
               5 C     -0.217457446817   -0.785862516351    1.749265577807
               6 C      2.979917655782    0.212364144420   -0.017377822326
               7 C      3.597948047800    1.462317415096   -0.036737590337
               8 C      2.916259769675    2.689522320779    0.269348210932
               9 C      3.769346669405    3.699008230148   -0.055728415413
              10 C      4.979571647121    3.081024692117   -0.519894162913
              11 C      6.100021114713    3.801919815197   -0.939037043227
              12 C      7.330713450384    3.175839638513   -1.132993380791
              13 N      7.603948541997    1.852731140940   -0.873010323453
              14 C      8.968481757311    1.742101678367   -0.982842024967
              15 C      9.722215361850    0.587926179447   -0.764085075805
              16 C      9.120032115418   -0.663763770562   -0.644754100542
              17 C      9.853582769915   -1.891203069337   -0.503691573860
              18 C      8.948655397407   -2.899854604460   -0.629024979460
              19 C      7.664729763124   -2.280517416840   -0.805892978963
              20 N      7.774236210389   -0.913828781712   -0.774821155899
              21 C      6.480253392702   -3.001732847602   -0.961921702786
              22 C      5.235670678325   -2.378759116704   -0.878000099231
              23 C      3.990565799640   -3.088908238287   -0.963841232524
              24 C      3.013585026091   -2.200980390557   -0.631674138591
              25 C      3.666310504315   -0.945824984462   -0.386654456830
              26 N      5.021750790995   -1.053682292829   -0.574438774271
              27 C      6.562642705016   -4.471190320682   -1.156483733637
              28 C      7.208236692065   -4.998389961341   -2.284363228441
              29 C      7.307425324002   -6.376460085590   -2.465626823666
              30 C      6.768829400825   -7.248938113280   -1.519693513612
              31 C      6.127520620074   -6.734528726991   -0.392612614207
              32 C      6.023478106253   -5.356559238617   -0.212631423362
              33 C     11.203283408397    0.698257005836   -0.734138159337
              34 C     11.837619801248    1.459136014978    0.257708675026
              35 C     13.226571941955    1.570876417112    0.284790873419
              36 C     14.000574621925    0.931827824480   -0.683715193397
              37 C     13.378443564111    0.179331770544   -1.680672806752
              38 C     11.990294291878    0.061185010323   -1.705106792044
              39 C      9.552559202648    2.993393274810   -1.377013110983
              40 C      8.527687877026    3.881214973732   -1.495636416579
              41 C      5.980426776310    5.270395507559   -1.109143644081
              42 C      5.090507404046    5.803270739356   -2.053828571827
              43 C      4.962164281505    7.181727831682   -2.211563633247
              44 C      5.716932586555    8.051347857361   -1.424050731843
              45 C      6.602029134413    7.533235622586   -0.477889657708
              46 C      6.733868786874    6.155150672533   -0.323041809519
              47 N      4.878247407631    1.714352553080   -0.469409446828
              48 H     -2.240676347941   -0.236176115512    1.224833713456
              49 H     -1.536200624158    1.129094743817   -0.738609859525
              50 H      0.868412732815    1.341201584521   -1.307725032458
              51 H      1.887244247221   -1.173377037101    2.035764200733
              52 H     -0.518170194833   -1.386870268691    2.610844249653
              53 H      3.600759087180    4.769263055442    0.036189893404
              54 H     10.925692627627   -1.969636139830   -0.341242591030
              55 H      9.127674510525   -3.971413769622   -0.582223193290
              56 Ni     6.322958385304    0.397336463764   -0.685456160851
              57 H      3.879655888050   -4.137070855205   -1.230598973922
              58 H      1.941129679738   -2.373117429199   -0.579904206278
              59 H      7.631193824968   -4.317802179268   -3.027460951825
              60 H      7.808756855918   -6.769845586134   -3.353391886866
              61 H      6.849725429986   -8.329604672410   -1.660073054749
              62 H      5.709393111455   -7.410441737088    0.357357710193
              63 H      5.531423305207   -4.959509211778    0.678464896478
              64 H     11.233016159146    1.959365255483    1.018126386059
              65 H     13.706557762596    2.160917010348    1.069457550843
              66 H     15.089316987591    1.022358267186   -0.663173788686
              67 H     13.977272986253   -0.316127313068   -2.448715335385
              68 H     11.505699175625   -0.518747954055   -2.494030821865
              69 H     10.610981794087    3.162817976977   -1.559621892361
              70 H      8.582175770346    4.925777946572   -1.792009690177
              71 H      4.499900702784    5.127792922656   -2.677610695332
              72 H      4.267995340010    7.577033175161   -2.957205042440
              73 H      5.614462320878    9.132422985704   -1.545996667625
              74 H      7.192112161498    8.205976840209    0.149359807952
              75 H      7.418464570575    5.753219926312    0.427860837385
              76 H      1.909538757956    2.768546151137    0.671930977122
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     37 
    Coordinates:
               0 C     -1.181084814612   -0.139560066860    0.975943540149
               1 C     -0.786828438688    0.627705630328   -0.120419479629
               2 C      0.563827478304    0.751220032051   -0.439654890795
               3 C      1.541193580906    0.105859727019    0.332131612300
               4 C      1.133356127552   -0.667898617639    1.428117986837
               5 C     -0.217165179552   -0.786314019905    1.749639251214
               6 C      2.980017965106    0.212375193625   -0.017113198536
               7 C      3.598077232459    1.462326983742   -0.036457107772
               8 C      2.916489187466    2.689543966267    0.269772418898
               9 C      3.769533741368    3.699013547335   -0.055481535341
              10 C      4.979655274844    3.081011003761   -0.519881716112
              11 C      6.100051983368    3.801879417170   -0.939258495780
              12 C      7.330742050159    3.175788089033   -1.133221827040
              13 N      7.603960080911    1.852718399213   -0.873003024983
              14 C      8.968485138406    1.742053991012   -0.982731432133
              15 C      9.722205598351    0.587880120405   -0.763810655905
              16 C      9.120019465624   -0.663820570771   -0.644641110640
              17 C      9.853537874437   -1.891301480966   -0.503732827179
              18 C      8.948597581459   -2.899916367098   -0.629245013503
              19 C      7.664687482460   -2.280524694729   -0.806123958314
              20 N      7.774227386596   -0.913851810906   -0.774841074449
              21 C      6.480203079524   -3.001710418580   -0.962265916981
              22 C      5.235621762972   -2.378720464740   -0.878285340069
              23 C      3.990493850424   -3.088805484642   -0.964174548534
              24 C      3.013556599609   -2.200881513814   -0.631835221233
              25 C      3.666342768673   -0.945788670901   -0.386642399781
              26 N      5.021764143101   -1.053680083954   -0.574547833600
              27 C      6.562547258258   -4.471146478774   -1.156969469711
              28 C      7.208170302756   -4.998278098400   -2.284870434787
              29 C      7.307314369098   -6.376331614129   -2.466253863153
              30 C      6.768641925053   -7.248882112521   -1.520427183442
              31 C      6.127299937065   -6.734546293111   -0.393329943522
              32 C      6.023307270988   -5.356591224325   -0.213229810730
              33 C     11.203256544735    0.698279079919   -0.733580757683
              34 C     11.837342769153    1.459337555706    0.258289484673
              35 C     13.226281731200    1.571159656342    0.285656010175
              36 C     14.000535988635    0.932011372485   -0.682579703462
              37 C     13.378659706509    0.179339214528   -1.679563735972
              38 C     11.990520838657    0.061113035583   -1.704285185524
              39 C      9.552605409836    2.993275991558   -1.377055923085
              40 C      8.527735892716    3.881078348045   -1.495936309176
              41 C      5.980396752218    5.270309667527   -1.109598375586
              42 C      5.090101812138    5.802983871366   -2.054059681191
              43 C      4.961695791212    7.181396246841   -2.212087840486
              44 C      5.716790375485    8.051212795830   -1.425098729539
              45 C      6.602263348214    7.533324629209   -0.479169418397
              46 C      6.734149367957    6.155278234826   -0.324030788168
              47 N      4.878316279627    1.714339714817   -0.469332475418
              48 H     -2.240420943527   -0.236173008217    1.225816096674
              49 H     -1.536128973763    1.129885023464   -0.737160479872
              50 H      0.868357910527    1.341942206011   -1.306640539597
              51 H      1.887541289722   -1.174145869202    2.035613696215
              52 H     -0.517790794840   -1.387674487889    2.611002047563
              53 H      3.600996285581    4.769271644091    0.036475605685
              54 H     10.925632796314   -1.969805395309   -0.341219768295
              55 H      9.127610665195   -3.971482432148   -0.582582675939
              56 Ni     6.322932189142    0.397350859573   -0.685473363324
              57 H      3.879483003368   -4.136912413392   -1.231109776751
              58 H      1.941102381861   -2.373018967742   -0.580071610122
              59 H      7.631181739067   -4.317627965287   -3.027881143138
              60 H      7.808666653131   -6.769669512401   -3.354029126794
              61 H      6.849507213159   -8.329538530903   -1.660900650399
              62 H      5.709113654038   -7.410524273490    0.356549726033
              63 H      5.531229624685   -4.959586032349    0.677875312910
              64 H     11.232556378018    1.959647755899    1.018508529448
              65 H     13.706053438064    2.161351281210    1.070339633025
              66 H     15.089269840227    1.022591619584   -0.661819115467
              67 H     13.977672342983   -0.316201006804   -2.447411438064
              68 H     11.506171852661   -0.518947555304   -2.493266246724
              69 H     10.611038216437    3.162683586365   -1.559620221088
              70 H      8.582262678997    4.925572468035   -1.792548325102
              71 H      4.499248886288    5.127370280230   -2.677462957550
              72 H      4.267227683001    7.576509737278   -2.957551579637
              73 H      5.614274663320    9.132256952033   -1.547279602029
              74 H      7.192611005274    8.206214215370    0.147671292942
              75 H      7.419030851456    5.753537402616    0.426714312777
              76 H      1.909862560431    2.768637008347    0.672574350217
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     38 
    Coordinates:
               0 C     -1.180914109877   -0.139496440723    0.976659571501
               1 C     -0.786674972886    0.628373038755   -0.119292463630
               2 C      0.563943907797    0.751834099598   -0.438669716525
               3 C      1.541361235999    0.105854950400    0.332568195953
               4 C      1.133505334122   -0.668490185334    1.428135338865
               5 C     -0.216978973910   -0.786895195784    1.749795068673
               6 C      2.980123028699    0.212385997749   -0.016833239858
               7 C      3.598226133244    1.462333276915   -0.036106871221
               8 C      2.916786317741    2.689558694401    0.270364810547
               9 C      3.769807640520    3.699004742142   -0.055023886253
              10 C      4.979803675666    3.080990523373   -0.519714107826
              11 C      6.100133232489    3.801825645605   -0.939359751545
              12 C      7.330814864173    3.175726594037   -1.133377385097
              13 N      7.604015133072    1.852692054658   -0.872900479408
              14 C      8.968522877642    1.741977498890   -0.982534979166
              15 C      9.722226444908    0.587790049072   -0.763483064715
              16 C      9.120043913847   -0.663921426826   -0.644534036856
              17 C      9.853509074113   -1.891473584492   -0.503822050513
              18 C      8.948563408484   -2.900027536170   -0.629666742114
              19 C      7.664651345208   -2.280550080621   -0.806400096728
              20 N      7.774236986805   -0.913904916842   -0.774809225280
              21 C      6.480159301586   -3.001704714842   -0.962609821767
              22 C      5.235586950256   -2.378695076587   -0.878518528852
              23 C      3.990432988441   -3.088719164285   -0.964404678153
              24 C      3.013552634312   -2.200796447105   -0.631889358340
              25 C      3.666394454107   -0.945740200918   -0.386602444061
              26 N      5.021798331037   -1.053680748040   -0.574653999036
              27 C      6.562428928238   -4.471119984692   -1.157459153427
              28 C      7.207958374158   -4.998196395835   -2.285447917824
              29 C      7.307024861348   -6.376231047549   -2.466959486081
              30 C      6.768366501605   -7.248852034083   -1.521181671073
              31 C      6.127121003452   -6.734578522255   -0.393998986941
              32 C      6.023217323396   -5.356637069960   -0.213773134141
              33 C     11.203258855121    0.698309611969   -0.732937022872
              34 C     11.837078341069    1.459453833243    0.259032828376
              35 C     13.226000435293    1.571420796099    0.286680353770
              36 C     14.000534431237    0.932342142507   -0.681368263922
              37 C     13.378929970403    0.179601803089   -1.678475013697
              38 C     11.990805324273    0.061234004289   -1.703478876807
              39 C      9.552689895052    2.993110688186   -1.377069249495
              40 C      8.527832943556    3.880900047286   -1.496206238871
              41 C      5.980385205401    5.270188415762   -1.109998394679
              42 C      5.089563427091    5.802567203935   -2.054164524050
              43 C      4.961048634900    7.180903899692   -2.212643773097
              44 C      5.716579574161    8.051028348297   -1.426398341868
              45 C      6.602559901525    7.533483366852   -0.480760667863
              46 C      6.734525866237    6.155497606350   -0.325182448632
              47 N      4.878407753581    1.714312028808   -0.469180778705
              48 H     -2.240227187206   -0.236071684566    1.226642433845
              49 H     -1.535967156565    1.131072734485   -0.735620391249
              50 H      0.868381270184    1.342987797350   -1.305394417425
              51 H      1.887700666578   -1.175216759576    2.035223034204
              52 H     -0.517575515262   -1.388740496020    2.610828495662
              53 H      3.601368697380    4.769267581988    0.037042764404
              54 H     10.925584977160   -1.970089826142   -0.341228276893
              55 H      9.127565878946   -3.971608029644   -0.583279536847
              56 Ni     6.322895641844    0.397369079158   -0.685440204256
              57 H      3.879288059969   -4.136775120700   -1.231484984916
              58 H      1.941106323083   -2.372969461717   -0.580104011653
              59 H      7.630953965371   -4.317479653855   -3.028408377173
              60 H      7.808296800132   -6.769547030225   -3.354790588867
              61 H      6.849173564913   -8.329498867886   -1.661757117536
              62 H      5.708955166582   -7.410631247010    0.355824948063
              63 H      5.531219388567   -4.959651105164    0.677387095361
              64 H     11.232105799574    1.959715919230    1.019134508546
              65 H     13.705525631458    2.161692181907    1.071455195406
              66 H     15.089254912061    1.023025069259   -0.660396564074
              67 H     13.978107126736   -0.315891191737   -2.446224114111
              68 H     11.506778442687   -0.518858769951   -2.492633409198
              69 H     10.611126654546    3.162500088137   -1.559621138944
              70 H      8.582400180505    4.925305110399   -1.793127142331
              71 H      4.498379507313    5.126738867038   -2.677024263865
              72 H      4.266161181977    7.575717144639   -2.957873857393
              73 H      5.613992718854    9.132024400110   -1.548939576300
              74 H      7.193250259724    8.206610940928    0.145500426671
              75 H      7.419775470816    5.754036510274    0.425379249942
              76 H      1.910270626936    2.768755648728    0.673418574733
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     39 
    Coordinates:
               0 C     -1.180931673452   -0.139378004930    0.976726498768
               1 C     -0.786600773861    0.628714655790   -0.119041225162
               2 C      0.564023343098    0.752102819164   -0.438395035475
               3 C      1.541406160932    0.105843376720    0.332672190043
               4 C      1.133436038250   -0.668706191798    1.428052561724
               5 C     -0.217053776668   -0.787060124083    1.749695309094
               6 C      2.980156679983    0.212363137029   -0.016717747112
               7 C      3.598270699685    1.462314355412   -0.035940323455
               8 C      2.916898665007    2.689534785972    0.270661308688
               9 C      3.769948129217    3.698972467585   -0.054672111429
              10 C      4.979879910072    3.080967158711   -0.519532253543
              11 C      6.100175379415    3.801793302211   -0.939290728034
              12 C      7.330858380108    3.175710740355   -1.133342634097
              13 N      7.604068873106    1.852689682182   -0.872760130857
              14 C      8.968564257829    1.741962386163   -0.982353100844
              15 C      9.722257518288    0.587760480055   -0.763279854200
              16 C      9.120094911789   -0.663951435931   -0.644465100635
              17 C      9.853567508911   -1.891539529121   -0.504056452008
              18 C      8.948612641498   -2.900066267938   -0.629931262293
              19 C      7.664679802910   -2.280549326007   -0.806534158522
              20 N      7.774269613898   -0.913921474557   -0.774720150455
              21 C      6.480191304584   -3.001708254632   -0.962711551725
              22 C      5.235622374589   -2.378714548272   -0.878490651880
              23 C      3.990470101509   -3.088757171361   -0.964246008551
              24 C      3.013604556005   -2.200821234881   -0.631753922073
              25 C      3.666443484592   -0.945743259208   -0.386509754803
              26 N      5.021844589232   -1.053699867702   -0.574642457735
              27 C      6.562413530782   -4.471117760837   -1.157626294161
              28 C      7.207692885399   -4.998170837432   -2.285771837089
              29 C      7.306684636767   -6.376196268076   -2.467358100347
              30 C      6.768190573505   -7.248845498573   -1.521506761335
              31 C      6.127184128458   -6.734596560887   -0.394176218417
              32 C      6.023364164488   -5.356660129417   -0.213876699222
              33 C     11.203284471278    0.698343292742   -0.732640909337
              34 C     11.837040135548    1.459484414648    0.259360214742
              35 C     13.225958382182    1.571518170288    0.287059262790
              36 C     14.000573715434    0.932501113666   -0.680959281263
              37 C     13.379032634403    0.179750795987   -1.678102086750
              38 C     11.990910732261    0.061325651310   -1.703158123798
              39 C      9.552744159567    2.993065555415   -1.376964842543
              40 C      8.527894076240    3.880847977995   -1.496183024766
              41 C      5.980372123790    5.270118376755   -1.110067749013
              42 C      5.089302842824    5.802326754239   -2.054121725938
              43 C      4.960721534763    7.180613618001   -2.212876415519
              44 C      5.716446409485    8.050926017782   -1.427012575095
              45 C      6.602659827036    7.533585308235   -0.481484882387
              46 C      6.734676116742    6.155637049457   -0.325644674106
              47 N      4.878431514618    1.714279368371   -0.469074364378
              48 H     -2.240252466715   -0.235897246560    1.226695531791
              49 H     -1.535828807293    1.131652957732   -0.735252701749
              50 H      0.868477253873    1.343413057885   -1.305008461639
              51 H      1.887585941446   -1.175640217933    2.035027402151
              52 H     -0.517706587487   -1.389078589491    2.610587782289
              53 H      3.601586385626    4.769236695879    0.037515376408
              54 H     10.925655552339   -1.970207639860   -0.341566252661
              55 H      9.127615885876   -3.971656010910   -0.583726624809
              56 Ni     6.322889324532    0.397358505859   -0.685363641268
              57 H      3.879268668431   -4.136822196308   -1.231270411404
              58 H      1.941169862311   -2.373052940903   -0.579947373323
              59 H      7.630553607235   -4.317420016823   -3.028778628087
              60 H      7.807759360921   -6.769520978380   -3.355296913527
              61 H      6.848931547488   -8.329488327537   -1.662146770811
              62 H      5.709150743003   -7.410691374278    0.355683181085
              63 H      5.531549885719   -4.959664656376    0.677382556884
              64 H     11.232030179555    1.959706988455    1.019458852857
              65 H     13.705403815176    2.161808144984    1.071868553662
              66 H     15.089289280167    1.023231305308   -0.659951310222
              67 H     13.978215654064   -0.315725527311   -2.445857765789
              68 H     11.507028738591   -0.518794557212   -2.492381849792
              69 H     10.611181655915    3.162470855664   -1.559496517928
              70 H      8.582472055397    4.925222247738   -1.793214965989
              71 H      4.497969806321    5.126364499621   -2.676696184946
              72 H      4.265632969239    7.575243155516   -2.958014321196
              73 H      5.613824352342    9.131892684046   -1.549775365498
              74 H      7.193498535702    8.206861639658    0.144475523743
              75 H      7.420086996449    5.754334824554    0.424857695056
              76 H      1.910420271233    2.768793668836    0.673793489719
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     40 
    Coordinates:
               0 C     -1.181539055168   -0.139102354673    0.974708410679
               1 C     -0.786736822151    0.628746926364   -0.121067476340
               2 C      0.564006557984    0.751974961385   -0.439943114345
               3 C      1.541086286675    0.105785625247    0.331577367925
               4 C      1.132629914429   -0.668485018497    1.426967274079
               5 C     -0.217978821044   -0.786680241317    1.748157665515
               6 C      2.979945970379    0.212246993247   -0.017334328769
               7 C      3.598060338155    1.462192996864   -0.036282561906
               8 C      2.916657901092    2.689347956370    0.270454878665
               9 C      3.769875425510    3.698821815237   -0.054266937302
              10 C      4.979891879297    3.080908468618   -0.519018242513
              11 C      6.100200944762    3.801819016780   -0.938510193610
              12 C      7.330865640360    3.175818317983   -1.132813160212
              13 N      7.604138540315    1.852728073940   -0.872597259556
              14 C      8.968603161912    1.742034034490   -0.982500512327
              15 C      9.722329442844    0.587805513506   -0.763754137761
              16 C      9.120222086698   -0.663873721917   -0.644714824497
              17 C      9.853789056825   -1.891435492641   -0.504485756460
              18 C      8.948842545449   -2.899997889869   -0.629882049104
              19 C      7.664814938077   -2.280535077767   -0.806168332639
              20 N      7.774338452131   -0.913902974812   -0.774503103583
              21 C      6.480378110640   -3.001805325127   -0.962041254355
              22 C      5.235789294566   -2.378872873732   -0.877963303146
              23 C      3.990699173077   -3.089059618802   -0.963606090112
              24 C      3.013729586690   -2.201087720909   -0.631628481307
              25 C      3.666413878737   -0.945841233930   -0.386736590800
              26 N      5.021869844043   -1.053767027995   -0.574632517424
              27 C      6.562615874566   -4.471272244927   -1.156585427462
              28 C      7.207730106840   -4.998606255543   -2.284689402367
              29 C      7.306706759585   -6.376673823032   -2.465934258367
              30 C      6.768324078932   -7.249083587450   -1.519794629399
              31 C      6.127463625771   -6.734549327723   -0.392513436327
              32 C      6.023695268047   -5.356566135966   -0.212542831830
              33 C     11.203376609771    0.698400589529   -0.733624609004
              34 C     11.837561743645    1.459335975824    0.258236495022
              35 C     13.226497301763    1.571360598480    0.285363045709
              36 C     14.000718332782    0.932534810603   -0.683091339080
              37 C     13.378739311208    0.179975588601   -1.680110118434
              38 C     11.990600609077    0.061569917813   -1.704589553685
              39 C      9.552708263010    2.993241642020   -1.376898874867
              40 C      8.527861624662    3.881067045527   -1.495600123287
              41 C      5.980433402066    5.270184176528   -1.108885068902
              42 C      5.089603187665    5.802611548647   -2.053063780981
              43 C      4.961054519642    7.180911085825   -2.211601546996
              44 C      5.716571199426    8.051079296104   -1.425360972216
              45 C      6.602532734044    7.533547427444   -0.479707388321
              46 C      6.734527917131    6.155571729048   -0.324122978980
              47 N      4.878341739750    1.714186602044   -0.469018666490
              48 H     -2.240954861708   -0.235490930661    1.224319782131
              49 H     -1.535689309701    1.131635327288   -0.737653926863
              50 H      0.868787884787    1.343110186934   -1.306564570760
              51 H      1.886531242073   -1.175327972347    2.034330259916
              52 H     -0.518978976951   -1.388484138749    2.609077910844
              53 H      3.601614258818    4.769076097659    0.038203941589
              54 H     10.925941642953   -1.970047559884   -0.342383755062
              55 H      9.127875804073   -3.971584158056   -0.583655415578
              56 Ni     6.322858240748    0.397326959151   -0.685245493428
              57 H      3.879602392552   -4.137243132291   -1.230209224321
              58 H      1.941309912253   -2.373443892655   -0.579937540143
              59 H      7.630501805081   -4.318025093690   -3.027901296975
              60 H      7.807665476701   -6.770268171228   -3.353817412946
              61 H      6.849031101731   -8.329761837607   -1.660180285290
              62 H      5.709520029205   -7.410485646003    0.357535757496
              63 H      5.531984552079   -4.959299721205    0.678653763581
              64 H     11.232890321378    1.959422906753    1.018694355993
              65 H     13.706250075419    2.161510554914    1.070088229811
              66 H     15.089441700701    1.023265279267   -0.662536786486
              67 H     13.977520756943   -0.315402847529   -2.448243284680
              68 H     11.506491354946   -0.518455301415   -2.493746762781
              69 H     10.611112086937    3.162719312553   -1.559563699502
              70 H      8.582352382975    4.925536863429   -1.792321692594
              71 H      4.498430759412    5.126753479468   -2.675904477807
              72 H      4.266151326330    7.575677156828   -2.956836190772
              73 H      5.613988289438    9.132067919240   -1.547946940419
              74 H      7.193193447745    8.206723865319    0.146526501330
              75 H      7.419726365141    5.754088468901    0.426481426816
              76 H      1.910059219832    2.768575256631    0.673290974874
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     41 
    Coordinates:
               0 C     -1.181884591204   -0.138713517409    0.973737997094
               1 C     -0.786742513584    0.628915307980   -0.122075208518
               2 C      0.564081277575    0.751967546859   -0.440651791437
               3 C      1.540954161762    0.105825353498    0.331179136147
               4 C      1.132139790964   -0.668212413471    1.426597259047
               5 C     -0.218546210612   -0.786236487590    1.747511675808
               6 C      2.979875585591    0.212190675760   -0.017449325536
               7 C      3.597988725871    1.462142052355   -0.036344233031
               8 C      2.916633461418    2.689278746041    0.270505376214
               9 C      3.769955050466    3.698740750326   -0.053969380100
              10 C      4.979968755845    3.080842140054   -0.518716074324
              11 C      6.100270136691    3.801770505683   -0.938149825590
              12 C      7.330942725935    3.175830344264   -1.132500424301
              13 N      7.604250933141    1.852716869915   -0.872381515086
              14 C      8.968696308290    1.742045225089   -0.982301398988
              15 C      9.722403911095    0.587769601499   -0.763754557852
              16 C      9.120317618654   -0.663896239569   -0.644805422758
              17 C      9.853941842507   -1.891477510449   -0.504950115225
              18 C      8.949011381991   -2.900030030429   -0.630336225228
              19 C      7.664899801522   -2.280558914167   -0.806152949300
              20 N      7.774379980907   -0.913935179954   -0.774280940142
              21 C      6.480482181064   -3.001896462844   -0.961712526255
              22 C      5.235887537350   -2.379025154345   -0.877392670135
              23 C      3.990814869756   -3.089294422543   -0.962758545561
              24 C      3.013840966609   -2.201286318182   -0.630978188105
              25 C      3.666452491541   -0.945909184460   -0.386503988112
              26 N      5.021927795045   -1.053852889773   -0.574399978882
              27 C      6.562697328943   -4.471376191413   -1.156257900584
              28 C      7.207114976968   -4.998696790970   -2.284765341367
              29 C      7.306020197891   -6.376761427633   -2.466050865454
              30 C      6.768267684115   -7.249170790416   -1.519543787905
              31 C      6.128117686790   -6.734646144277   -0.391852268104
              32 C      6.024419674242   -5.356661976319   -0.211843608990
              33 C     11.203463899118    0.698410262800   -0.733762518505
              34 C     11.837789790385    1.458981089309    0.258266128100
              35 C     13.226728728445    1.571083371341    0.285188197305
              36 C     14.000841187675    0.932697244413   -0.683637278570
              37 C     13.378712508931    0.180493048433   -1.680835844552
              38 C     11.990568492577    0.062023067061   -1.705108882811
              39 C      9.552795996480    2.993302332780   -1.376563254636
              40 C      8.527954711018    3.881128860191   -1.495164766547
              41 C      5.980463095732    5.270120382688   -1.108491689799
              42 C      5.089601507710    5.802459155123   -2.052715253431
              43 C      4.960963317261    7.180720126929   -2.211387586739
              44 C      5.716431021320    8.051008978184   -1.425217877331
              45 C      6.602402870573    7.533594200515   -0.479513988718
              46 C      6.734477448587    6.155642724295   -0.323815937206
              47 N      4.878301114161    1.714105979763   -0.468967421110
              48 H     -2.241364122591   -0.234966345433    1.223128119423
              49 H     -1.535484559861    1.131784148428   -0.738934094280
              50 H      0.869062144697    1.342943458859   -1.307315936890
              51 H      1.885863903459   -1.175013260169    2.034220429838
              52 H     -0.519782325826   -1.387857952597    2.608476663472
              53 H      3.601801781842    4.768998600664    0.038649886443
              54 H     10.926137349032   -1.970109227606   -0.343125964268
              55 H      9.128067218391   -3.971625131205   -0.584385389975
              56 Ni     6.322874067051    0.397209646738   -0.685083667452
              57 H      3.879678250199   -4.137559180556   -1.229019248000
              58 H      1.941446413369   -2.373782315296   -0.579226604771
              59 H      7.629378442155   -4.318087863442   -3.028242852443
              60 H      7.806414770093   -6.770408419242   -3.354230198160
              61 H      6.848907519924   -8.329848828670   -1.659971893134
              62 H      5.710698410999   -7.410626147933    0.358452439068
              63 H      5.533286299622   -4.959347007414    0.679652664871
              64 H     11.233245130468    1.958749519198    1.019035183909
              65 H     13.706543638672    2.160969223449    1.070073764847
              66 H     15.089561146567    1.023500286695   -0.663253721105
              67 H     13.977296596613   -0.314594627041   -2.449310306664
              68 H     11.506498549831   -0.517776764339   -2.494457688586
              69 H     10.611197897601    3.162868921503   -1.559160461578
              70 H      8.582436988141    4.925636687295   -1.791762506161
              71 H      4.498446926958    5.126507091083   -2.675472886722
              72 H      4.266023396045    7.575364821527   -2.956649974674
              73 H      5.613802094965    9.131979660812   -1.547910768883
              74 H      7.193012052321    8.206871044443    0.146659348888
              75 H      7.419670338083    5.754235827409    0.426839714586
              76 H      1.910000229626    2.768596254360    0.673235586011
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     42 
    Coordinates:
               0 C     -1.182134786337   -0.138418116890    0.972944315966
               1 C     -0.786740867211    0.628967522201   -0.122947436379
               2 C      0.564151259252    0.751894347700   -0.441282351325
               3 C      1.540847611240    0.105859086411    0.330852963837
               4 C      1.131782379024   -0.667929825524    1.426351201026
               5 C     -0.218968711835   -0.785819620363    1.747036022390
               6 C      2.979827733323    0.212135054568   -0.017550277969
               7 C      3.597939763374    1.462089505224   -0.036407462287
               8 C      2.916602964888    2.689207476454    0.270515023876
               9 C      3.769999362565    3.698670692430   -0.053769078265
              10 C      4.980005573691    3.080782846628   -0.518536388357
              11 C      6.100295494719    3.801739647309   -0.937931990332
              12 C      7.330975953538    3.175843864179   -1.132329394163
              13 N      7.604319163848    1.852717245117   -0.872305723005
              14 C      8.968756595991    1.742079186981   -0.982236939172
              15 C      9.722454634307    0.587779295943   -0.763816412465
              16 C      9.120377330723   -0.663876037450   -0.644883034206
              17 C      9.854067620114   -1.891451101532   -0.505313285546
              18 C      8.949144490134   -2.900016617044   -0.630573074261
              19 C      7.664980909614   -2.280562751461   -0.806108636459
              20 N      7.774412560603   -0.913934899412   -0.774156535556
              21 C      6.480578017843   -3.001951858833   -0.961438662878
              22 C      5.235975808016   -2.379136636997   -0.876961589819
              23 C      3.990931569640   -3.089493202076   -0.962095095422
              24 C      3.013931073048   -2.201451650925   -0.630522881493
              25 C      3.666477933724   -0.945981322734   -0.386345171076
              26 N      5.021971328309   -1.053920058892   -0.574203916539
              27 C      6.562794453112   -4.471441896939   -1.155961958088
              28 C      7.206788419064   -4.998756751628   -2.284706279700
              29 C      7.305641628988   -6.376824795350   -2.466004310657
              30 C      6.768253748977   -7.249214246583   -1.519272569616
              31 C      6.128526932194   -6.734686534204   -0.391343369609
              32 C      6.024885518891   -5.356699492068   -0.211317368405
              33 C     11.203526113523    0.698413819259   -0.733968550528
              34 C     11.837975831729    1.458760893052    0.258141996172
              35 C     13.226919677855    1.570874459754    0.284908678714
              36 C     14.000924941589    0.932717326201   -0.684154015495
              37 C     13.378665402367    0.180722148348   -1.681427983287
              38 C     11.990513725396    0.062246284594   -1.705543990096
              39 C      9.552836008851    2.993374642369   -1.376411863913
              40 C      8.527987103259    3.881197512020   -1.494918980727
              41 C      5.980458447659    5.270095177752   -1.108195166939
              42 C      5.089650175312    5.802418254237   -2.052482830609
              43 C      4.960958308744    7.180671257626   -2.211144179515
              44 C      5.716311698104    8.050981476160   -1.424884489648
              45 C      6.602213617939    7.533584405306   -0.479107183080
              46 C      6.734348639442    6.155637399819   -0.323429635210
              47 N      4.878270557212    1.714040082509   -0.468955494829
              48 H     -2.241664950339   -0.234574100317    1.222153752521
              49 H     -1.535326510761    1.131754764945   -0.740061761919
              50 H      0.869305462192    1.342707180448   -1.307997529271
              51 H      1.885367470694   -1.174643178629    2.034219980812
              52 H     -0.520384926838   -1.387241660632    2.608076966963
              53 H      3.601911674611    4.768928638904    0.038970449420
              54 H     10.926302255629   -1.970063998350   -0.343742973309
              55 H      9.128219218300   -3.971615990833   -0.584757653060
              56 Ni     6.322896883153    0.397103373855   -0.684990411523
              57 H      3.879801569575   -4.137839276618   -1.228042351972
              58 H      1.941555143677   -2.374052722208   -0.578730038977
              59 H      7.628760644615   -4.318141683600   -3.028342468696
              60 H      7.805699529666   -6.770511692094   -3.354354341903
              61 H      6.848838053917   -8.329893863606   -1.659720942633
              62 H      5.711400595595   -7.410678669618    0.359110880888
              63 H      5.534073197396   -4.959346093312    0.680338200689
              64 H     11.233534474265    1.958367930285    1.019100333572
              65 H     13.706805995987    2.160596563214    1.069873291251
              66 H     15.089645580708    1.023538871250   -0.663895513088
              67 H     13.977103636785   -0.314225119897   -2.450106838492
              68 H     11.506421276148   -0.517437687299   -2.494965165383
              69 H     10.611233335317    3.163007170905   -1.558980770675
              70 H      8.582455064847    4.925738729043   -1.791401307490
              71 H      4.498574773310    5.126439748553   -2.675285921346
              72 H      4.266062008967    7.575292293227   -2.956458746936
              73 H      5.613649474953    9.131949555766   -1.547565147217
              74 H      7.192720441157    8.206882598447    0.147139613654
              75 H      7.419483345720    5.754237557616    0.427283335169
              76 H      1.909939327958    2.768567285763    0.673162484400
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     43 
    Coordinates:
               0 C     -1.182572973081   -0.137861563028    0.971524434056
               1 C     -0.786733670569    0.629072941492   -0.124517384240
               2 C      0.564284969277    0.751771864375   -0.442417942661
               3 C      1.540646192891    0.105931564497    0.330281748102
               4 C      1.131148602685   -0.667397818944    1.425938966414
               5 C     -0.219723836755   -0.785034765991    1.746203370173
               6 C      2.979738648822    0.212032092232   -0.017726071149
               7 C      3.597864174366    1.461982644303   -0.036502993309
               8 C      2.916565145971    2.689069506720    0.270559617285
               9 C      3.770074051818    3.698535984720   -0.053443009720
              10 C      4.980066375754    3.080658762316   -0.518238034061
              11 C      6.100326436252    3.801666260721   -0.937594494344
              12 C      7.331009351724    3.175836240538   -1.132111624271
              13 N      7.604416761876    1.852694227469   -0.872257526345
              14 C      8.968841378883    1.742117549320   -0.982256241624
              15 C      9.722530096709    0.587787898311   -0.764037697491
              16 C      9.120456988859   -0.663850083895   -0.645044768753
              17 C      9.854250044923   -1.891401270799   -0.505764272270
              18 C      8.949350684566   -2.900002626522   -0.630846237655
              19 C      7.665109540517   -2.280595085576   -0.805969958252
              20 N      7.774455770159   -0.913953461394   -0.773975552335
              21 C      6.480722789671   -3.002060948231   -0.960922264663
              22 C      5.236108485908   -2.379325864103   -0.876237331507
              23 C      3.991111612392   -3.089813652543   -0.961084906057
              24 C      3.014053762845   -2.201728676781   -0.629841314820
              25 C      3.666490821392   -0.946117807007   -0.386112846214
              26 N      5.022017919958   -1.054034248052   -0.573877390994
              27 C      6.562963621245   -4.471570410903   -1.155399519794
              28 C      7.206304628951   -4.998862087390   -2.284511915610
              29 C      7.305108481095   -6.376937508064   -2.465820573888
              30 C      6.768322543634   -7.249297334347   -1.518724633658
              31 C      6.129261367515   -6.734776015281   -0.390417180868
              32 C      6.025669751264   -5.356785224715   -0.210372813792
              33 C     11.203620278804    0.698407228019   -0.734437424424
              34 C     11.838255854949    1.458425466019    0.257796630204
              35 C     13.227205100880    1.570565707762    0.284320213419
              36 C     14.001040865008    0.932765400149   -0.685116823596
              37 C     13.378584082118    0.181097293635   -1.682509279641
              38 C     11.990421287393    0.062596262346   -1.706379566045
              39 C      9.552874954957    2.993487148402   -1.376265505008
              40 C      8.527999664726    3.881292513640   -1.494618440462
              41 C      5.980447014583    5.270045048812   -1.107679061955
              42 C      5.089725253574    5.802392816537   -2.052032175865
              43 C      4.960960761634    7.180651233696   -2.210574008711
              44 C      5.716138382938    8.050929142586   -1.424110216164
              45 C      6.601937774488    7.533494094456   -0.478259794683
              46 C      6.734166527990    6.155541832651   -0.322710170420
              47 N      4.878223323447    1.713907705299   -0.468937418319
              48 H     -2.242194726809   -0.233841958912    1.220408045131
              49 H     -1.535043219976    1.131700714025   -0.742094346473
              50 H      0.869775888304    1.342286429578   -1.309217841303
              51 H      1.884478418199   -1.173945601233    2.034259757062
              52 H     -0.521467683130   -1.386085523745    2.607388476910
              53 H      3.602087026828    4.768792515769    0.039487826904
              54 H     10.926540372123   -1.969956799329   -0.344533220637
              55 H      9.128449274526   -3.971606522724   -0.585181246419
              56 Ni     6.322914508713    0.396898545353   -0.684853211418
              57 H      3.880017110314   -4.138284677914   -1.226554307950
              58 H      1.941705705512   -2.374492641021   -0.578011362277
              59 H      7.627801766979   -4.318236375548   -3.028405930671
              60 H      7.804642991580   -6.770674106290   -3.354441325954
              61 H      6.848849396591   -8.329979107732   -1.659194723194
              62 H      5.712623060683   -7.410786437860    0.360288916517
              63 H      5.535362298173   -4.959385340341    0.681538452321
              64 H     11.233968440161    1.957780874988    1.019043673749
              65 H     13.707203863268    2.160034954544    1.069405676775
              66 H     15.089761506029    1.023628300427   -0.665048288829
              67 H     13.976803379125   -0.313615400063   -2.451509903629
              68 H     11.506274478849   -0.516893755338   -2.495910740377
              69 H     10.611262388273    3.163228864450   -1.558803572269
              70 H      8.582429690688    4.925892373436   -1.790901800444
              71 H      4.498774695728    5.126409716726   -2.674945909842
              72 H      4.266138163413    7.575299329151   -2.955941884029
              73 H      5.613428338746    9.131903446809   -1.546686331033
              74 H      7.192289688700    8.206777830871    0.148148332583
              75 H      7.419224855676    5.754101967423    0.428050038759
              76 H      1.909854437281    2.768478425496    0.673082206531
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     44 
    Coordinates:
               0 C     -1.182908977765   -0.137453069955    0.970371760188
               1 C     -0.786720578232    0.629108273643   -0.125798826699
               2 C      0.564403190129    0.751646805580   -0.443334946440
               3 C      1.540487111433    0.105997608773    0.329854393987
               4 C      1.130658084859   -0.666964976958    1.425641189020
               5 C     -0.220316889594   -0.784415707946    1.745546063113
               6 C      2.979673968623    0.211960781586   -0.017841230620
               7 C      3.597817513021    1.461905178572   -0.036549187792
               8 C      2.916549349989    2.688970457335    0.270624080043
               9 C      3.770138921242    3.698441044700   -0.053177110012
              10 C      4.980110484500    3.080566976738   -0.518019555797
              11 C      6.100338180639    3.801615199578   -0.937375696098
              12 C      7.331013122126    3.175824616232   -1.132034118450
              13 N      7.604474304698    1.852675838508   -0.872322261737
              14 C      8.968890921213    1.742152469309   -0.982390814734
              15 C      9.722578588402    0.587810416749   -0.764287593153
              16 C      9.120504553827   -0.663814475263   -0.645204184428
              17 C      9.854382161484   -1.891335603956   -0.506093173097
              18 C      8.949501432544   -2.899976350847   -0.630987330741
              19 C      7.665209464419   -2.280617498462   -0.805856942838
              20 N      7.774486178378   -0.913961439187   -0.773899419821
              21 C      6.480824775614   -3.002130064562   -0.960523812268
              22 C      5.236204037670   -2.379445678927   -0.875704738933
              23 C      3.991248911007   -3.090041096618   -0.960333131320
              24 C      3.014135842320   -2.201925812374   -0.629346498747
              25 C      3.666487919678   -0.946217956951   -0.385940297025
              26 N      5.022042046709   -1.054101164347   -0.573622244624
              27 C      6.563096733300   -4.471657351192   -1.154941089044
              28 C      7.206039006570   -4.998937131434   -2.284273076268
              29 C      7.304837221917   -6.377021047068   -2.465561635549
              30 C      6.768443985342   -7.249349133305   -1.518220571667
              31 C      6.129787989859   -6.734825145385   -0.389687356808
              32 C      6.026200228552   -5.356830482993   -0.209655861447
              33 C     11.203682473880    0.698399569451   -0.734881866143
              34 C     11.838451624440    1.458236018398    0.257405338505
              35 C     13.227405429523    1.570366780757    0.283766073620
              36 C     14.001114210507    0.932734779070   -0.685888730912
              37 C     13.378518003735    0.181239785634   -1.683316955311
              38 C     11.990344475100    0.062746869065   -1.707025092618
              39 C      9.552871350255    2.993566644452   -1.376338505112
              40 C      8.527968183034    3.881360044108   -1.494538596455
              41 C      5.980431110916    5.270023756100   -1.107279214350
              42 C      5.089796636434    5.802438822855   -2.051667394127
              43 C      4.960982857781    7.180717448112   -2.210020631173
              44 C      5.716005485016    8.050911348608   -1.423320727357
              45 C      6.601708174650    7.533387627726   -0.477429073159
              46 C      6.734008963424    6.155419929742   -0.322068487870
              47 N      4.878195264309    1.713811217542   -0.468912086827
              48 H     -2.242605765810   -0.233314095971    1.218979158350
              49 H     -1.534816096244    1.131575837211   -0.743763737072
              50 H      0.870184396644    1.341910565998   -1.310201956336
              51 H      1.883781234289   -1.173363196414    2.034338994523
              52 H     -0.522326510569   -1.385165823199    2.606847335362
              53 H      3.602222417356    4.768695433206    0.039901752138
              54 H     10.926713490218   -1.969823411393   -0.345104418327
              55 H      9.128609982801   -3.971581871975   -0.585375076470
              56 Ni     6.322906214587    0.396740712911   -0.684781658071
              57 H      3.880204974685   -4.138607569969   -1.225446134319
              58 H      1.941806825126   -2.374805163577   -0.577487578275
              59 H      7.627231237394   -4.318314009561   -3.028340032393
              60 H      7.804053528458   -6.770792720836   -3.354343976310
              61 H      6.848955430088   -8.330033588874   -1.658682067898
              62 H      5.713464742266   -7.410836375191    0.361190317015
              63 H      5.536195051018   -4.959397247027    0.682404646619
              64 H     11.234269922850    1.957473411747    1.018814207367
              65 H     13.707492152712    2.159695984275    1.068902738913
              66 H     15.089836737091    1.023604515068   -0.665937365280
              67 H     13.976588971735   -0.313372586505   -2.452497897110
              68 H     11.506135097078   -0.516650532961   -2.496586079709
              69 H     10.611242985064    3.163378057472   -1.558909699478
              70 H      8.582355381091    4.925999569368   -1.790687671981
              71 H      4.498963937851    5.126488307138   -2.674725091719
              72 H      4.266239462005    7.575444961765   -2.955420174424
              73 H      5.613257536942    9.131900109523   -1.545734472643
              74 H      7.191924596127    8.206616754357    0.149165622134
              75 H      7.418998890148    5.753903209904    0.428710455039
              76 H      1.909806913079    2.768395660770    0.673065079958
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     45 
    Coordinates:
               0 C     -1.183280377540   -0.136974307274    0.969104114254
               1 C     -0.786693369016    0.629140054480   -0.127226978149
               2 C      0.564553494826    0.751493861962   -0.444338515419
               3 C      1.540308367103    0.106074063440    0.329435287246
               4 C      1.130107137187   -0.666442113707    1.425389527437
               5 C     -0.220990215124   -0.783674396752    1.744870339776
               6 C      2.979604374013    0.211874195366   -0.017918380962
               7 C      3.597770899175    1.461808139178   -0.036571041011
               8 C      2.916538716945    2.688854494638    0.270707933075
               9 C      3.770206177144    3.698326201909   -0.052913402180
              10 C      4.980151100954    3.080446360122   -0.517807727035
              11 C      6.100335310304    3.801535698141   -0.937197971661
              12 C      7.330992411131    3.175779414642   -1.132042672725
              13 N      7.604518538512    1.852635081282   -0.872466297134
              14 C      8.968924805210    1.742171662582   -0.982643854837
              15 C      9.722620157305    0.587826426721   -0.764635617686
              16 C      9.120542904586   -0.663786872144   -0.645404984691
              17 C      9.854511798148   -1.891267745454   -0.506380090082
              18 C      8.949660464258   -2.899961855545   -0.631080637181
              19 C      7.665317338510   -2.280667896957   -0.805716477552
              20 N      7.774513728922   -0.913993558273   -0.773846290986
              21 C      6.480921727387   -3.002217054029   -0.960071119333
              22 C      5.236298972619   -2.379573962353   -0.875114872610
              23 C      3.991392679663   -3.090284268887   -0.959533748577
              24 C      3.014211479904   -2.202146023703   -0.628805602856
              25 C      3.666469460363   -0.946343061178   -0.385722092889
              26 N      5.022054000872   -1.054172497802   -0.573322270540
              27 C      6.563236261884   -4.471762567866   -1.154434276934
              28 C      7.205798096242   -4.999006399887   -2.283986112087
              29 C      7.304618962582   -6.377096950615   -2.465264999709
              30 C      6.768628503313   -7.249409332624   -1.517690311534
              31 C      6.130358051904   -6.734905028565   -0.388932532745
              32 C      6.026744560297   -5.356909915638   -0.208901278205
              33 C     11.203735476810    0.698394277991   -0.735420080822
              34 C     11.838602817047    1.458118373248    0.256896190624
              35 C     13.227557680045    1.570255364941    0.283123542312
              36 C     14.001166672146    0.932745597434   -0.686699476188
              37 C     13.378467628074    0.181370577096   -1.684142092870
              38 C     11.990284919871    0.062865632943   -1.707718939157
              39 C      9.552838810622    2.993634956983   -1.376533246217
              40 C      8.527892681088    3.881403101762   -1.494589567405
              41 C      5.980412945638    5.269985609159   -1.106872152946
              42 C      5.089871994739    5.802526115111   -2.051261644433
              43 C      4.961030977466    7.180841397958   -2.209331770803
              44 C      5.715912468201    8.050884190054   -1.422339548644
              45 C      6.601524308285    7.533202945597   -0.476449209748
              46 C      6.733882183318    6.155207315022   -0.321367953794
              47 N      4.878164815713    1.713686780965   -0.468877080469
              48 H     -2.243064312941   -0.232698045105    1.217391129971
              49 H     -1.534546261262    1.131405521938   -0.745647695044
              50 H      0.870690676825    1.341452272977   -1.311285140033
              51 H      1.882987859650   -1.172652097521    2.034538483874
              52 H     -0.523311684537   -1.384063000129    2.606314168983
              53 H      3.602356287449    4.768577832792    0.040305348423
              54 H     10.926881023756   -1.969661977275   -0.345599996214
              55 H      9.128772182933   -3.971568019312   -0.585481301954
              56 Ni     6.322855497093    0.396536881243   -0.684712105809
              57 H      3.880419032558   -4.138946024343   -1.224297281685
              58 H      1.941902926674   -2.375145741082   -0.576921370225
              59 H      7.626678794716   -4.318375218881   -3.028219424680
              60 H      7.803532064706   -6.770880296852   -3.354210926392
              61 H      6.849148238819   -8.330094166157   -1.658149246827
              62 H      5.714354341147   -7.410926313721    0.362110678479
              63 H      5.537023939969   -4.959465996746    0.683308296561
              64 H     11.234497407979    1.957269414693    1.018422417133
              65 H     13.707710628353    2.159489677635    1.068290908483
              66 H     15.089889195641    1.023638579835   -0.666832916566
              67 H     13.976419522031   -0.313166592140   -2.453464267175
              68 H     11.506021101477   -0.516469913298   -2.497291333204
              69 H     10.611191837787    3.163520346591   -1.559153165302
              70 H      8.582223437382    4.926079757788   -1.790617048237
              71 H      4.499152875997    5.126648463694   -2.674501975834
              72 H      4.266373939325    7.575714102118   -2.954735243663
              73 H      5.613139936594    9.131898029749   -1.544510166184
              74 H      7.191620837363    8.206328376669    0.150369987676
              75 H      7.418817990232    5.753558608523    0.429386266974
              76 H      1.909765547194    2.768283473294    0.673072955056
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     46 
    Coordinates:
               0 C     -1.183520049294   -0.136664928952    0.968263728131
               1 C     -0.786655667959    0.629139539845   -0.128177457230
               2 C      0.564680222999    0.751379066454   -0.444974606879
               3 C      1.540196699038    0.106134630637    0.329233377218
               4 C      1.129741217681   -0.666078820391    1.425296323959
               5 C     -0.221447880626   -0.783171102484    1.744458033511
               6 C      2.979568426544    0.211825156995   -0.017896420771
               7 C      3.597755024709    1.461748794502   -0.036531259654
               8 C      2.916555217576    2.688789925862    0.270810346559
               9 C      3.770263128057    3.698257211854   -0.052739651557
              10 C      4.980177607474    3.080361642911   -0.517690168225
              11 C      6.100320351676    3.801474331856   -0.937153294774
              12 C      7.330954962795    3.175726969429   -1.132173725976
              13 N      7.604528595587    1.852597875264   -0.872665115316
              14 C      8.968926460474    1.742173669763   -0.982934492315
              15 C      9.722633266204    0.587836734301   -0.764929270243
              16 C      9.120549366869   -0.663769592192   -0.645564663824
              17 C      9.854581959010   -1.891216620541   -0.506542214460
              18 C      8.949756184559   -2.899955958432   -0.631102952530
              19 C      7.665385189632   -2.280715123165   -0.805631422509
              20 N      7.774523034661   -0.914027262396   -0.773866856929
              21 C      6.480967074980   -3.002269142711   -0.959780048805
              22 C      5.236351126734   -2.379634238251   -0.874733126214
              23 C      3.991479705838   -3.090420338127   -0.959010374895
              24 C      3.014250064009   -2.202276256771   -0.628419492661
              25 C      3.666447620176   -0.946422571730   -0.385532406392
              26 N      5.022052176288   -1.054198565571   -0.573097151972
              27 C      6.563316849815   -4.471824797082   -1.154111808515
              28 C      7.205727684710   -4.999025746428   -2.283761613438
              29 C      7.304598844668   -6.377117845736   -2.465039817108
              30 C      6.768811631110   -7.249437545847   -1.517364333009
              31 C      6.130696288232   -6.734965440306   -0.388506298797
              32 C      6.027029854867   -5.356973698237   -0.208468320210
              33 C     11.203752951527    0.698391360639   -0.735811961385
              34 C     11.838638942906    1.458138457015    0.256486051328
              35 C     13.227591787333    1.570277610776    0.282680309268
              36 C     14.001174972232    0.932746834753   -0.687157011234
              37 C     13.378458167560    0.181351990839   -1.684562283273
              38 C     11.990270330785    0.062839050687   -1.708110344617
              39 C      9.552781835773    2.993647761198   -1.376878473802
              40 C      8.527799766607    3.881398239408   -1.494830652533
              41 C      5.980397311018    5.269959990700   -1.106647979427
              42 C      5.089914257296    5.802635487885   -2.051000323053
              43 C      4.961073863897    7.180989308277   -2.208801252297
              44 C      5.715879522074    8.050875109074   -1.421573250590
              45 C      6.601438164516    7.533031340329   -0.475721260985
              46 C      6.733819637578    6.155006242412   -0.320902771339
              47 N      4.878152365937    1.713600529778   -0.468833380403
              48 H     -2.243366913970   -0.232309355915    1.216312500766
              49 H     -1.534342731027    1.131247744446   -0.746924888429
              50 H      0.871091651236    1.341119309238   -1.311969755329
              51 H      1.882446586185   -1.172152340650    2.034770574333
              52 H     -0.523995662820   -1.383313574011    2.605993709202
              53 H      3.602448380136    4.768507431443    0.040554125397
              54 H     10.926971724888   -1.969528250105   -0.345861323871
              55 H      9.128859973847   -3.971561925188   -0.585472007632
              56 Ni     6.322765391844    0.396372093737   -0.684686915629
              57 H      3.880562801033   -4.139137023773   -1.223576956630
              58 H      1.941954853651   -2.375351550018   -0.576501089443
              59 H      7.626454826402   -4.318380577581   -3.028066733585
              60 H      7.803392401227   -6.770882897451   -3.354059895959
              61 H      6.849368603214   -8.330120181679   -1.657821669177
              62 H      5.714850355014   -7.411000155352    0.362610492314
              63 H      5.537419485300   -4.959547153330    0.683807241671
              64 H     11.234543359441    1.957303594646    1.018010447016
              65 H     13.707759950471    2.159523772456    1.067829665455
              66 H     15.089896807396    1.023653782599   -0.667291307245
              67 H     13.976376957939   -0.313209878160   -2.453894272168
              68 H     11.505983404953   -0.516522283132   -2.497648851207
              69 H     10.611114048184    3.163565426097   -1.559591082614
              70 H      8.582085278367    4.926083849323   -1.790832452987
              71 H      4.499263150995    5.126842781129   -2.674394269822
              72 H      4.266476500168    7.576015179240   -2.954180024286
              73 H      5.613099878288    9.131914854764   -1.543512016916
              74 H      7.191469739813    8.206045507359    0.151278905652
              75 H      7.418729013144    5.753224409190    0.429801137155
              76 H      1.909771832108    2.768208161042    0.673151904645
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     47 
    Coordinates:
               0 C     -1.183648911342   -0.136485249420    0.967848037550
               1 C     -0.786608581821    0.629056058208   -0.128709573087
               2 C      0.564788589674    0.751236711407   -0.445278996838
               3 C      1.540144262433    0.106180107033    0.329285874937
               4 C      1.129533871162   -0.665769151687    1.425465542657
               5 C     -0.221723267079   -0.782783483774    1.744390618892
               6 C      2.979563549697    0.211800460925   -0.017725811315
               7 C      3.597752993011    1.461719228427   -0.036446595242
               8 C      2.916566667727    2.688774213019    0.270853170559
               9 C      3.770280606207    3.698224395574   -0.052750224626
              10 C      4.980172846134    3.080295102209   -0.517717521532
              11 C      6.100284852236    3.801408253353   -0.937274184263
              12 C      7.330898848972    3.175653177096   -1.132419542068
              13 N      7.604505525951    1.852555032476   -0.872903391265
              14 C      8.968894336730    1.742151121385   -0.983244200721
              15 C      9.722617487635    0.587829722206   -0.765182757707
              16 C      9.120530747355   -0.663779954926   -0.645719904111
              17 C      9.854607535459   -1.891199523602   -0.506631189578
              18 C      8.949811077089   -2.899979775642   -0.631127811324
              19 C      7.665425549858   -2.280783956905   -0.805625275962
              20 N      7.774517941911   -0.914087871975   -0.773954486112
              21 C      6.480966253521   -3.002312798497   -0.959620299128
              22 C      5.236370239729   -2.379655320674   -0.874458093584
              23 C      3.991522124268   -3.090486970865   -0.958614301478
              24 C      3.014266164945   -2.202354183794   -0.628035344665
              25 C      3.666430928914   -0.946482200724   -0.385263618796
              26 N      5.022045948292   -1.054198778567   -0.572871214180
              27 C      6.563336043503   -4.471867369334   -1.153982235359
              28 C      7.205684990250   -4.998984467220   -2.283705145583
              29 C      7.304620216166   -6.377067215205   -2.465041636644
              30 C      6.768962057266   -7.249446542645   -1.517353637930
              31 C      6.130908497194   -6.735053652614   -0.388425826317
              32 C      6.027174062884   -5.357074454254   -0.208324157353
              33 C     11.203732724572    0.698401282180   -0.736043637270
              34 C     11.838525588985    1.458264620787    0.256240550735
              35 C     13.227470423248    1.570430390430    0.282530993694
              36 C     14.001131396468    0.932817113305   -0.687196728324
              37 C     13.378512214572    0.181322774594   -1.684577644409
              38 C     11.990326313101    0.062774625433   -1.708225773288
              39 C      9.552710131808    2.993620768096   -1.377264880017
              40 C      8.527693191717    3.881347370442   -1.495202788775
              41 C      5.980389715171    5.269923038636   -1.106639896538
              42 C      5.089961092936    5.802755660788   -2.050938120542
              43 C      4.961171808062    7.181151326169   -2.208486464569
              44 C      5.715964816639    8.050863787546   -1.421065342286
              45 C      6.601488750024    7.532838871620   -0.475278055158
              46 C      6.733836276083    6.154780917197   -0.320704313327
              47 N      4.878142715167    1.713535715964   -0.468794607452
              48 H     -2.243539256097   -0.232095332092    1.215724898041
              49 H     -1.534196212613    1.130991886126   -0.747715995748
              50 H      0.871411490587    1.340775439711   -1.312333362875
              51 H      1.882120498492   -1.171694554902    2.035205096263
              52 H     -0.524426983218   -1.382718121606    2.606015967286
              53 H      3.602459711818    4.768475068180    0.040516616417
              54 H     10.927002169572   -1.969435973227   -0.345950838651
              55 H      9.128901630596   -3.971585377899   -0.585448394532
              56 Ni     6.322614914269    0.396206072018   -0.684681423121
              57 H      3.880644529565   -4.139223455688   -1.223114382321
              58 H      1.941981261767   -2.375471244471   -0.576051459229
              59 H      7.626314227246   -4.318296645784   -3.028025133361
              60 H      7.803366008494   -6.770756536807   -3.354121756068
              61 H      6.849571639690   -8.330120076067   -1.657850890714
              62 H      5.715156202682   -7.411128484657    0.362706094889
              63 H      5.537606748851   -4.959721042973    0.684006140475
              64 H     11.234350628927    1.957480598561    1.017667648892
              65 H     13.707577622959    2.159753424601    1.067660344303
              66 H     15.089849125353    1.023755726588   -0.667225793586
              67 H     13.976503114019   -0.313293563695   -2.453818420444
              68 H     11.506074286509   -0.516650281395   -2.497737679746
              69 H     10.611028725779    3.163549582635   -1.560048972748
              70 H      8.581951887751    4.926022057100   -1.791247506827
              71 H      4.499333164719    5.127068221105   -2.674465923643
              72 H      4.266625974332    7.576348029531   -2.953823968103
              73 H      5.613216176591    9.131931859868   -1.542786599171
              74 H      7.191515383533    8.205725139479    0.151864430523
              75 H      7.418738017072    5.752852380983    0.429925407891
              76 H      1.909783859827    2.768176299047    0.673200346107
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     48 
    Coordinates:
               0 C     -1.183582171362   -0.136562848712    0.968114608974
               1 C     -0.786564788114    0.628902946404   -0.128505336567
               2 C      0.564832874259    0.751128006354   -0.445045757663
               3 C      1.540196175521    0.106193850742    0.329623483328
               4 C      1.129616230111   -0.665677298706    1.425860653113
               5 C     -0.221650518799   -0.782735361157    1.744748053765
               6 C      2.979608087122    0.211828702291   -0.017442367115
               7 C      3.597776548680    1.461752382099   -0.036343963169
               8 C      2.916574297990    2.688839910606    0.270802683187
               9 C      3.770248781282    3.698262764327   -0.052988559755
              10 C      4.980139944561    3.080291345664   -0.517912574316
              11 C      6.100246462721    3.801377632970   -0.937546176069
              12 C      7.330851481376    3.175594988131   -1.132718328444
              13 N      7.604455502665    1.852530210442   -0.873116270865
              14 C      8.968837542582    1.742110401117   -0.983459803378
              15 C      9.722572548349    0.587807947691   -0.765270024244
              16 C      9.120489374656   -0.663813144196   -0.645792817785
              17 C      9.854571017570   -1.891224945246   -0.506621513287
              18 C      8.949793394184   -2.900022577346   -0.631155756107
              19 C      7.665415345264   -2.280841106819   -0.805712083575
              20 N      7.774497129164   -0.914148532345   -0.774090778687
              21 C      6.480913847034   -3.002321417508   -0.959683004360
              22 C      5.236346900447   -2.379613307143   -0.874422792319
              23 C      3.991495445844   -3.090432000023   -0.958514158380
              24 C      3.014258745079   -2.202324688158   -0.627778775875
              25 C      3.666441050877   -0.946477992958   -0.384999488808
              26 N      5.022050796688   -1.054160699510   -0.572725139148
              27 C      6.563275526964   -4.471859809807   -1.154135754271
              28 C      7.205739716224   -4.998880065631   -2.283844963678
              29 C      7.304723480597   -6.376943798899   -2.465289196490
              30 C      6.769003749088   -7.249420605912   -1.517726764089
              31 C      6.130836697385   -6.735129049396   -0.388817213414
              32 C      6.027051914811   -5.357168137129   -0.208607331388
              33 C     11.203675122801    0.698417746135   -0.735975862655
              34 C     11.838287914553    1.458465359808    0.256295166044
              35 C     13.227222126456    1.570665214340    0.282793320800
              36 C     14.001047578754    0.932903744863   -0.686708358834
              37 C     13.378616013424    0.181234302101   -1.684070764878
              38 C     11.990438785705    0.062648471916   -1.707929726062
              39 C      9.552651460117    2.993538474987   -1.377624078233
              40 C      8.527625576478    3.881260149661   -1.495617572196
              41 C      5.980396611092    5.269901983502   -1.106895309102
              42 C      5.089993206928    5.802854051769   -2.051140824214
              43 C      4.961281689619    7.181277091713   -2.208557016407
              44 C      5.716125380630    8.050874894342   -1.421062391503
              45 C      6.601638056032    7.532724851799   -0.475330034049
              46 C      6.733908323776    6.154644104758   -0.320884268549
              47 N      4.878147733501    1.713536053968   -0.468779101557
              48 H     -2.243474245899   -0.232218331921    1.215968071091
              49 H     -1.534177799172    1.130727433803   -0.747571506256
              50 H      0.871496192326    1.340585653645   -1.312139381158
              51 H      1.882205926686   -1.171512727214    2.035669784741
              52 H     -0.524356931480   -1.382615438249    2.606410161553
              53 H      3.602373325417    4.768517327303    0.040133300593
              54 H     10.926953403738   -1.969429331476   -0.345850015302
              55 H      9.128872966300   -3.971627782922   -0.585440813923
              56 Ni     6.322452265202    0.396107247602   -0.684710873414
              57 H      3.880612325714   -4.139139749179   -1.223122184494
              58 H      1.941976023418   -2.375422602864   -0.575697034019
              59 H      7.626419154277   -4.318132133403   -3.028081592810
              60 H      7.803562083456   -6.770520595881   -3.354367429117
              61 H      6.849657459621   -8.330080571984   -1.658299335486
              62 H      5.715025601329   -7.411259075858    0.362232755549
              63 H      5.537395762415   -4.959922844507    0.683722096685
              64 H     11.233964810448    1.957777638060    1.017540748314
              65 H     13.707208200494    2.160123633647    1.067895647425
              66 H     15.089759894138    1.023869981553   -0.666552709570
              67 H     13.976772250604   -0.313477121499   -2.453121525861
              68 H     11.506273081956   -0.516881381567   -2.497416398112
              69 H     10.610964674937    3.163431587143   -1.560469632312
              70 H      8.581896086520    4.925899189179   -1.791784966449
              71 H      4.499334639986    5.127253913672   -2.674734516452
              72 H      4.266758803268    7.576589520473   -2.953855931352
              73 H      5.613428146988    9.131961746449   -1.542670417910
              74 H      7.191711744994    8.205519355541    0.151867578846
              75 H      7.418806870746    5.752616163262    0.429694371156
              76 H      1.909806334441    2.768229117744    0.673189830818
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     49 
    Coordinates:
               0 C     -1.183334604895   -0.136885228566    0.969054577113
               1 C     -0.786540316217    0.628690345276   -0.127575958643
               2 C      0.564794723576    0.751051160968   -0.444301375190
               3 C      1.540339659830    0.106160177691    0.330197964329
               4 C      1.129974280745   -0.665810358813    1.426442067751
               5 C     -0.221238799112   -0.783022200588    1.745509873989
               6 C      2.979687712949    0.211891820265   -0.017087983805
               7 C      3.597808299104    1.461832300412   -0.036242030941
               8 C      2.916559710811    2.688964548028    0.270660422586
               9 C      3.770158983627    3.698354076244   -0.053415932001
              10 C      4.980073406498    3.080339769041   -0.518239245779
              11 C      6.100203103347    3.801376707534   -0.937913555356
              12 C      7.330819571195    3.175561214630   -1.132976774301
              13 N      7.604386971134    1.852529637659   -0.873212026636
              14 C      8.968763599646    1.742057481098   -0.983501321109
              15 C      9.722501978499    0.587770953637   -0.765153072688
              16 C      9.120429340157   -0.663867942339   -0.645737932281
              17 C      9.854473904631   -1.891292614144   -0.506454112313
              18 C      8.949704590774   -2.900083062638   -0.631135610201
              19 C      7.665355219412   -2.280884385783   -0.805851643360
              20 N      7.774458449774   -0.914207514591   -0.774205443301
              21 C      6.480821131044   -3.002305098062   -0.959947449958
              22 C      5.236287934739   -2.379527919883   -0.874620638320
              23 C      3.991405711625   -3.090271357685   -0.958737026789
              24 C      3.014231539710   -2.202199402314   -0.627706434176
              25 C      3.666478998314   -0.946420743157   -0.384771589267
              26 N      5.022068868704   -1.054102722816   -0.572671542751
              27 C      6.563144431634   -4.471811952087   -1.154558089853
              28 C      7.205855418653   -4.998722955634   -2.284191615650
              29 C      7.304852393840   -6.376758605578   -2.465801579329
              30 C      6.768902355465   -7.249367765319   -1.518486713893
              31 C      6.130488262274   -6.735198945054   -0.389659975140
              32 C      6.026690971648   -5.357261130118   -0.209289471039
              33 C     11.203586760390    0.698443881298   -0.735601770434
              34 C     11.837965108613    1.458692257744    0.256671303149
              35 C     13.226886989107    1.570946379601    0.283439220720
              36 C     14.000932404073    0.933044373534   -0.685791583502
              37 C     13.378742637167    0.181187685784   -1.683168541994
              38 C     11.990581516201    0.062547387489   -1.707296842913
              39 C      9.552622753820    2.993431916467   -1.377780953075
              40 C      8.527611986284    3.881158182689   -1.495930420960
              41 C      5.980415472142    5.269886540571   -1.107380133195
              42 C      5.090023239328    5.802892704834   -2.051606930822
              43 C      4.961425950269    7.181321123970   -2.209070517187
              44 C      5.716387377087    8.050891506169   -1.421655658465
              45 C      6.601907445726    7.532702173438   -0.475948451384
              46 C      6.734045622435    6.154615040151   -0.321455465120
              47 N      4.878153732422    1.713589762461   -0.468780897143
              48 H     -2.243184851717   -0.232651943916    1.217045998454
              49 H     -1.534302132525    1.130476414815   -0.746494558476
              50 H      0.871309876089    1.340550875817   -1.311419114454
              51 H      1.882692994200   -1.171616341141    2.036118091047
              52 H     -0.523787539513   -1.382994114696    2.607163434271
              53 H      3.602190608736    4.768615243100    0.039468384370
              54 H     10.926827443645   -1.969515172354   -0.345499667653
              55 H      9.128782664403   -3.971686787403   -0.585396525356
              56 Ni     6.322292323262    0.396067167835   -0.684731915012
              57 H      3.880468769725   -4.138904020531   -1.223618241237
              58 H      1.941942150051   -2.375218650213   -0.575529452562
              59 H      7.626713707613   -4.317896334338   -3.028256476729
              60 H      7.803889442137   -6.770193827924   -3.354832379841
              61 H      6.849572491108   -8.330010234554   -1.659179735361
              62 H      5.714486505997   -7.411402007616    0.361220192869
              63 H      5.536849606753   -4.960153087415    0.683000646986
              64 H     11.233454475259    1.958095968570    1.017707354711
              65 H     13.706713549350    2.160553744886    1.068527648730
              66 H     15.089637348702    1.024046980815   -0.665419666966
              67 H     13.977124311839   -0.313599754029   -2.451994275556
              68 H     11.506540722417   -0.517083383452   -2.496785573488
              69 H     10.610945826815    3.163261282774   -1.560623845833
              70 H      8.581934552064    4.925748559042   -1.792262215725
              71 H      4.499275775844    5.127343222923   -2.675174404166
              72 H      4.266902000451    7.576664639469   -2.954352764823
              73 H      5.613775612173    9.131982094061   -1.543308952972
              74 H      7.192089297777    8.205462453615    0.151184450857
              75 H      7.418946920743    5.752557056505    0.429106991691
              76 H      1.909816511960    2.768350770296    0.673109503354
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     50 
    Coordinates:
               0 C     -1.183041114325   -0.137294537941    0.970123018765
               1 C     -0.786547808448    0.628487457286   -0.126480284461
               2 C      0.564697578250    0.751013791285   -0.443490168679
               3 C      1.540500117617    0.106109385328    0.330693665049
               4 C      1.130416421965   -0.666058662063    1.426906894676
               5 C     -0.220710952255   -0.783464741458    1.746260426588
               6 C      2.979764544385    0.211972230551   -0.016848839744
               7 C      3.597822996708    1.461937914465   -0.036232545785
               8 C      2.916502345606    2.689106576602    0.270410349378
               9 C      3.770031863456    3.698470401677   -0.053903901293
              10 C      4.979999671150    3.080431250600   -0.518569201283
              11 C      6.100177055648    3.801425916059   -0.938189912691
              12 C      7.330825587277    3.175594095961   -1.133059036318
              13 N      7.604334547983    1.852571478149   -0.873179081287
              14 C      8.968711553818    1.742038665176   -0.983360789710
              15 C      9.722440116954    0.587751333938   -0.764913377600
              16 C      9.120383894423   -0.663904435888   -0.645623020727
              17 C      9.854381710003   -1.891351266852   -0.506303782337
              18 C      8.949608113112   -2.900118639845   -0.631143335618
              19 C      7.665287497837   -2.280885512485   -0.805989137023
              20 N      7.774424330049   -0.914228843327   -0.774278111711
              21 C      6.480745606355   -3.002270623164   -0.960251037959
              22 C      5.236237228966   -2.379439430990   -0.874897077935
              23 C      3.991312896224   -3.090091853340   -0.959063997009
              24 C      3.014216788785   -2.202043566925   -0.627752080733
              25 C      3.666541439283   -0.946328379780   -0.384656462942
              26 N      5.022107769623   -1.054042703920   -0.572704579006
              27 C      6.563021873252   -4.471747657980   -1.154994555907
              28 C      7.205959403393   -4.998595679431   -2.284541548837
              29 C      7.304931034094   -6.376609127759   -2.466284449038
              30 C      6.768733971109   -7.249314309204   -1.519190530537
              31 C      6.130098534546   -6.735223775920   -0.390452086517
              32 C      6.026327507455   -5.357301523828   -0.209957524995
              33 C     11.203514392258    0.698460123802   -0.735146790004
              34 C     11.837750172881    1.458759593123    0.257173959369
              35 C     13.226667754334    1.571022848990    0.284130471230
              36 C     14.000852395735    0.933077698070   -0.684953713493
              37 C     13.378809347914    0.181163341839   -1.682389961432
              38 C     11.990660218694    0.062516553142   -1.706703035857
              39 C      9.552640311509    2.993370137248   -1.377689254026
              40 C      8.527668570424    3.881123802299   -1.495962251427
              41 C      5.980433059398    5.269907521803   -1.107824614960
              42 C      5.090072764293    5.802887094969   -2.052105348394
              43 C      4.961554958837    7.181299111740   -2.209739064522
              44 C      5.716579452310    8.050933108075   -1.422446707210
              45 C      6.602067851462    7.532796974331   -0.476678537817
              46 C      6.734099912955    6.154720809673   -0.322020419900
              47 N      4.878152037152    1.713684799791   -0.468826745355
              48 H     -2.242830789520   -0.233189692645    1.218325006085
              49 H     -1.534502910592    1.130294944212   -0.745149671953
              50 H      0.870960065894    1.340634788532   -1.310617248102
              51 H      1.883320808149   -1.171884826267    2.036340765851
              52 H     -0.523029233680   -1.383605424358    2.607877049437
              53 H      3.601969802967    4.768738694138    0.038741478491
              54 H     10.926711088532   -1.969626162582   -0.345211299910
              55 H      9.128704073226   -3.971719417601   -0.585420463332
              56 Ni     6.322196795691    0.396100812103   -0.684756959713
              57 H      3.880303775469   -4.138651177215   -1.224205401855
              58 H      1.941916036289   -2.374963997286   -0.575494577199
              59 H      7.627007959135   -4.317714968695   -3.028451280495
              60 H      7.804147297101   -6.769947429293   -3.355258608892
              61 H      6.849387438893   -8.329944477807   -1.659982406232
              62 H      5.713900991687   -7.411476805527    0.360276401646
              63 H      5.536324571639   -4.960289147804    0.682288323091
              64 H     11.233126702003    1.958186096576    1.018105473995
              65 H     13.706399902908    2.160671069460    1.069245834269
              66 H     15.089554756063    1.024074441666   -0.664447824740
              67 H     13.977346262051   -0.313636519194   -2.451086280930
              68 H     11.506696395568   -0.517132850737   -2.496226338962
              69 H     10.610980956078    3.163133029423   -1.560486313646
              70 H      8.582061605951    4.925683657335   -1.792389064501
              71 H      4.499265773602    5.127336288976   -2.675619019889
              72 H      4.267042288448    7.576582869758   -2.955063437678
              73 H      5.614029705730    9.132012512616   -1.544253485346
              74 H      7.192308301723    8.205589404511    0.150365053003
              75 H      7.418960914373    5.752704497102    0.428604761986
              76 H      1.909769103726    2.768501065187    0.672881703047
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     51 
    Coordinates:
               0 C     -1.182698192253   -0.137749693870    0.971392851174
               1 C     -0.786577750178    0.628209147759   -0.125230305109
               2 C      0.564556818861    0.750920577978   -0.442608309920
               3 C      1.540682816214    0.106051358072    0.331212385085
               4 C      1.130945816449   -0.666287957033    1.427444816004
               5 C     -0.220069436943   -0.783907481962    1.747175353848
               6 C      2.979848938721    0.212060527401   -0.016623905599
               7 C      3.597827307659    1.462063356124   -0.036258297385
               8 C      2.916426886915    2.689269231782    0.270111314229
               9 C      3.769890040320    3.698604436162   -0.054441699208
              10 C      4.979919605946    3.080542178866   -0.518932989545
              11 C      6.100161068501    3.801487471511   -0.938461351527
              12 C      7.330862396269    3.175652755945   -1.133039275253
              13 N      7.604297122615    1.852631164041   -0.873041126991
              14 C      8.968677339653    1.742027243603   -0.983067522132
              15 C      9.722377138650    0.587728714250   -0.764554398809
              16 C      9.120342117826   -0.663943733015   -0.645424869715
              17 C      9.854280398320   -1.891420823669   -0.506099729731
              18 C      8.949496655118   -2.900154726163   -0.631141888790
              19 C      7.665210059085   -2.280872343030   -0.806124211280
              20 N      7.774387608146   -0.914242339866   -0.774284128556
              21 C      6.480675774305   -3.002235263588   -0.960597465805
              22 C      5.236190930237   -2.379361652133   -0.875194220734
              23 C      3.991211315480   -3.089904820874   -0.959408573170
              24 C      3.014216557168   -2.201871289220   -0.627793041920
              25 C      3.666635015214   -0.946217631405   -0.384537345384
              26 N      5.022172320508   -1.053995037396   -0.572741947207
              27 C      6.562895449571   -4.471676466622   -1.155522413825
              28 C      7.206025077689   -4.998438576436   -2.285011859177
              29 C      7.304936176983   -6.376426543355   -2.466932877307
              30 C      6.768485387126   -7.249242876917   -1.520076450642
              31 C      6.129661556618   -6.735253475580   -0.391397043212
              32 C      6.025955719237   -5.357349262950   -0.210732882083
              33 C     11.203444676427    0.698465641742   -0.734566186294
              34 C     11.837569482026    1.458731044230    0.257837220581
              35 C     13.226486607966    1.570996842483    0.284950841761
              36 C     14.000783103964    0.933090438035   -0.684059698658
              37 C     13.378848873308    0.181209392729   -1.681605162337
              38 C     11.990710929273    0.062566501247   -1.706068817081
              39 C      9.552707112877    2.993333453723   -1.377338738377
              40 C      8.527788386399    3.881117905065   -1.495785190647
              41 C      5.980453349084    5.269929414374   -1.108326292370
              42 C      5.090163131775    5.802807483513   -2.052743930862
              43 C      4.961705004941    7.181185787301   -2.210660797905
              44 C      5.716738451190    8.050960961106   -1.423521426743
              45 C      6.602155090828    7.532958307359   -0.477611681517
              46 C      6.734098238431    6.154908840210   -0.322679827658
              47 N      4.878136524444    1.713800358910   -0.468897526953
              48 H     -2.242411809943   -0.233781162265    1.219866817548
              49 H     -1.534766814733    1.130004065534   -0.743628619667
              50 H      0.870473417154    1.340642121371   -1.309793161487
              51 H      1.884088221004   -1.172095986414    2.036605597076
              52 H     -0.522090828691   -1.384191495439    2.608796755296
              53 H      3.601743602787    4.768882294704    0.037954747580
              54 H     10.926584168245   -1.969776371069   -0.344874777460
              55 H      9.128626254602   -3.971752436878   -0.585465542349
              56 Ni     6.322145703474    0.396154946018   -0.684753696485
              57 H      3.880106287586   -4.138390537884   -1.224803228669
              58 H      1.941902046504   -2.374674108596   -0.575450459573
              59 H      7.627267161599   -4.317485281281   -3.028748099223
              60 H      7.804305640014   -6.769661883903   -3.355867707479
              61 H      6.849088251343   -8.329858238373   -1.661008279810
              62 H      5.713268063065   -7.411576631322    0.359161186270
              63 H      5.535817259406   -4.960443232664    0.681488034697
              64 H     11.232864333001    1.958129863446    1.018722711425
              65 H     13.706142206061    2.160619949734    1.070131847428
              66 H     15.089484375560    1.024072823833   -0.663463233200
              67 H     13.977509997655   -0.313540955424   -2.450236472294
              68 H     11.506821246669   -0.517045039384   -2.495666478010
              69 H     10.611079997698    3.163038117226   -1.560001048514
              70 H      8.582270367594    4.925662146609   -1.792254146145
              71 H      4.499326993847    5.127210073420   -2.676184084325
              72 H      4.267226084455    7.576330922412   -2.956089472995
              73 H      5.614237907487    9.132015996694   -1.545580891039
              74 H      7.192410644445    8.205839937194    0.149321763397
              75 H      7.418879479144    5.752994135276    0.428077089041
              76 H      1.909702507564    2.768697445441    0.672597524205
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     52 
    Coordinates:
               0 C     -1.183521236305   -0.138156689161    0.968145028937
               1 C     -0.786867866175    0.628088110550   -0.128094501393
               2 C      0.564410712699    0.750901136887   -0.444798718815
               3 C      1.540211612834    0.105876745371    0.329300157891
               4 C      1.129926905411   -0.666700986370    1.425170243747
               5 C     -0.221230702818   -0.784465419307    1.744234337241
               6 C      2.979556694477    0.211983376818   -0.017722078750
               7 C      3.597521958398    1.461976118627   -0.036800613315
               8 C      2.915931352916    2.689079440597    0.269602098571
               9 C      3.769592512788    3.698503790394   -0.054030671746
              10 C      4.979859904091    3.080615898531   -0.518175599172
              11 C      6.100139289474    3.801718159951   -0.937186188127
              12 C      7.330795903907    3.175982375868   -1.132254667070
              13 N      7.604256679013    1.852805905673   -0.873034462540
              14 C      8.968587519596    1.742184780718   -0.983753953417
              15 C      9.722379899180    0.587902350581   -0.765692327514
              16 C      9.120442436234   -0.663713813160   -0.645919762833
              17 C      9.854473558499   -1.891078674133   -0.506221200168
              18 C      8.949692417890   -2.899906814701   -0.630287922195
              19 C      7.665329000039   -2.280775014980   -0.805303924243
              20 N      7.774431081836   -0.914123513809   -0.774227707219
              21 C      6.480921929931   -3.002344958451   -0.959549346788
              22 C      5.236405382376   -2.379503189033   -0.874802358608
              23 C      3.991460421809   -3.090080031479   -0.959370589495
              24 C      3.014331274860   -2.201959092842   -0.628563022202
              25 C      3.666626319789   -0.946212087828   -0.385274362007
              26 N      5.022260876908   -1.054027688059   -0.572852408606
              27 C      6.563197636138   -4.471885428446   -1.153641594091
              28 C      7.206335053973   -4.999330365431   -2.282813937239
              29 C      7.305225089346   -6.377419115068   -2.463937884455
              30 C      6.768767391278   -7.249686915131   -1.516567327920
              31 C      6.129946457387   -6.735028824264   -0.388188767453
              32 C      6.026236654513   -5.357017296323   -0.208348817653
              33 C     11.203476198921    0.698578015007   -0.736516791276
              34 C     11.838278694716    1.458726823600    0.255522562041
              35 C     13.227227985508    1.570847103944    0.281810644087
              36 C     14.000879592694    0.932893237124   -0.687674489261
              37 C     13.378260753822    0.181088049366   -1.684868713736
              38 C     11.990102680742    0.062600690118   -1.708493420560
              39 C      9.552495088987    2.993639055023   -1.377768130356
              40 C      8.527620152667    3.881563402618   -1.495146814446
              41 C      5.980586967011    5.270261418608   -1.106328128906
              42 C      5.090424003785    5.803748592692   -2.050527251612
              43 C      4.962204497588    7.182211971530   -2.207830457152
              44 C      5.717384534924    8.051516217505   -1.420295975038
              45 C      6.602683938662    7.532921295812   -0.474601557402
              46 C      6.734355549035    6.154778958337   -0.320284365009
              47 N      4.878061231049    1.713823603820   -0.468676988975
              48 H     -2.243358967849   -0.234262293850    1.216065662185
              49 H     -1.534775669886    1.130028324974   -0.746719258525
              50 H      0.870683216257    1.340849287516   -1.311713182605
              51 H      1.882804231991   -1.172627577020    2.034567677318
              52 H     -0.523658082952   -1.384964182504    2.605563947040
              53 H      3.601450820624    4.768761707811    0.038627979535
              54 H     10.926842484383   -1.969321412366   -0.345381194748
              55 H      9.128951595972   -3.971457998769   -0.584035183190
              56 Ni     6.322080905050    0.396253628439   -0.684613764164
              57 H      3.880531719590   -4.138648279168   -1.224516579068
              58 H      1.941976603995   -2.374648121820   -0.576679511863
              59 H      7.627571325046   -4.318808468143   -3.026951381509
              60 H      7.804585220818   -6.771182252913   -3.352644711118
              61 H      6.849364854578   -8.330384124764   -1.656871564626
              62 H      5.713564178072   -7.410914259620    0.362773972852
              63 H      5.536117659476   -4.959583490790    0.683651270346
              64 H     11.234091120492    1.958157550477    1.016798875342
              65 H     13.707424389034    2.160388284929    1.066721688938
              66 H     15.089605009900    1.023737014367   -0.667778779882
              67 H     13.976442900004   -0.313715021939   -2.453839032759
              68 H     11.505674979453   -0.517001565076   -2.497771782451
              69 H     10.610790234645    3.163315632166   -1.560905468414
              70 H      8.581971117924    4.926278145170   -1.791041553792
              71 H      4.499448307030    5.128570572412   -2.674292929151
              72 H      4.267792715610    7.577803112245   -2.953084597725
              73 H      5.615073632004    9.132637473758   -1.541919323766
              74 H      7.193060664661    8.205422578290    0.152625069236
              75 H      7.419040038486    5.752359328814    0.430296155881
              76 H      1.908974566741    2.768335718133    0.671544277434
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     53 
    Coordinates:
               0 C     -1.183771741600   -0.138338264718    0.967109410435
               1 C     -0.787019110595    0.627861920070   -0.129127282422
               2 C      0.564287317929    0.750730295250   -0.445689550880
               3 C      1.540049724962    0.105801812407    0.328524846512
               4 C      1.129654250035   -0.666715829368    1.424410319297
               5 C     -0.221522030176   -0.784542672011    1.743345652670
               6 C      2.979442336007    0.211959899662   -0.018250721338
               7 C      3.597362432968    1.461973441617   -0.037177574765
               8 C      2.915669839363    2.689034211647    0.269193065184
               9 C      3.769406476745    3.698491904397   -0.054089224497
              10 C      4.979801783157    3.080674609353   -0.518015799988
              11 C      6.100129517844    3.801845663327   -0.936708771002
              12 C      7.330803511876    3.176175246865   -1.131842420607
              13 N      7.604245663773    1.852919113636   -0.872987409326
              14 C      8.968565723090    1.742287399844   -0.983881158941
              15 C      9.722371513267    0.587992378877   -0.766039956217
              16 C      9.120483576839   -0.663604805729   -0.646048171413
              17 C      9.854557632689   -1.890924529080   -0.506264961229
              18 C      8.949777712242   -2.899790804801   -0.629977170104
              19 C      7.665380785945   -2.280714188031   -0.804954606616
              20 N      7.774444038040   -0.914059961645   -0.774151781354
              21 C      6.481044710123   -3.002392819752   -0.959141160685
              22 C      5.236512093043   -2.379581056738   -0.874658922457
              23 C      3.991578460596   -3.090164677992   -0.959346225443
              24 C      3.014414472478   -2.201998865439   -0.628846284113
              25 C      3.666669990911   -0.946194385263   -0.385602553337
              26 N      5.022337809917   -1.054053210182   -0.572938540983
              27 C      6.563343158320   -4.471967130332   -1.152937549616
              28 C      7.206559763222   -4.999671233299   -2.281940575742
              29 C      7.305414651331   -6.377799722858   -2.462770550124
              30 C      6.768832334675   -7.249850065335   -1.515268291871
              31 C      6.129925531695   -6.734934581704   -0.387056613999
              32 C      6.026256070645   -5.356880786869   -0.207514853074
              33 C     11.203489760736    0.698602087166   -0.737222331056
              34 C     11.838645758448    1.458522522585    0.254747077603
              35 C     13.227617234997    1.570523784451    0.280644077624
              36 C     14.000929715094    0.932666747794   -0.689168713931
              37 C     13.377947737088    0.181059403482   -1.686296828822
              38 C     11.989775714273    0.062696188426   -1.709523298483
              39 C      9.552464370810    2.993818972531   -1.377675714829
              40 C      8.527627565292    3.881821294541   -1.494628270749
              41 C      5.980627045849    5.270428443766   -1.105569805530
              42 C      5.090708642917    5.804106627936   -2.049894682049
              43 C      4.962548891339    7.182594528111   -2.207001999767
              44 C      5.717546234753    8.051761828355   -1.419133976601
              45 C      6.602591484237    7.532983125193   -0.473304413353
              46 C      6.734199182614    6.154814556450   -0.319193117972
              47 N      4.877996574548    1.713862556436   -0.468710788434
              48 H     -2.243635876244   -0.234470137134    1.214903873826
              49 H     -1.534878050525    1.129734312820   -0.747865857451
              50 H      0.870570444137    1.340652288486   -1.312621014397
              51 H      1.882503141684   -1.172548867304    2.033922490793
              52 H     -0.524013102283   -1.384993747854    2.604686894015
              53 H      3.601276068315    4.768746013193    0.038643065730
              54 H     10.926960444625   -1.969140643734   -0.345630716693
              55 H      9.129126871037   -3.971319351141   -0.583552064548
              56 Ni     6.322077989943    0.396307151528   -0.684591343487
              57 H      3.880721199801   -4.138781042400   -1.224340784406
              58 H      1.942042342884   -2.374614526908   -0.577117879767
              59 H      7.627892242781   -4.319311480547   -3.026172167299
              60 H      7.804838344967   -6.771778554498   -3.351345125588
              61 H      6.849395513868   -8.330578901426   -1.655350274711
              62 H      5.713445330139   -7.410654592363    0.363998697131
              63 H      5.536055105223   -4.959234468117    0.684346094491
              64 H     11.234734774425    1.957889565279    1.016285836960
              65 H     13.708091141673    2.159896256362    1.065511017593
              66 H     15.089670801497    1.023396052257   -0.669624801961
              67 H     13.975877096623   -0.313682562936   -2.455503566263
              68 H     11.505081082516   -0.516795869661   -2.498721016282
              69 H     10.610744506032    3.163481658948   -1.560913226925
              70 H      8.581941599992    4.926629890431   -1.790196650719
              71 H      4.499855449314    5.129071964480   -2.673931697377
              72 H      4.268319979976    7.578308136445   -2.952359804418
              73 H      5.615273379690    9.132900193559   -1.540627217144
              74 H      7.192819522252    8.205370167255    0.154184510242
              75 H      7.418670075736    5.752227768032    0.431494131018
              76 H      1.908614429127    2.768242372373    0.670900822535
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     54 
    Coordinates:
               0 C     -1.184350456632   -0.138494674597    0.964744833830
               1 C     -0.787317903016    0.627269813318   -0.131693495935
               2 C      0.564079079458    0.750176858171   -0.447882620364
               3 C      1.539682021332    0.105694709177    0.326863600602
               4 C      1.128996438422   -0.666378298992    1.422981694287
               5 C     -0.222246692669   -0.784231294836    1.741572606572
               6 C      2.979200043087    0.211890172726   -0.019341489538
               7 C      3.597021290974    1.461949427611   -0.037987676033
               8 C      2.915121137145    2.688922129630    0.268290886015
               9 C      3.769037387771    3.698443966671   -0.054241011747
              10 C      4.979686465887    3.080756722422   -0.517714356376
              11 C      6.100108124028    3.802072808818   -0.935762605741
              12 C      7.330815005640    3.176541541988   -1.131030970735
              13 N      7.604223430144    1.853122745693   -0.872960559568
              14 C      8.968526754038    1.742493262939   -0.984201485870
              15 C      9.722355917301    0.588166137037   -0.766858984259
              16 C      9.120563272612   -0.663396790969   -0.646402685610
              17 C      9.854744056776   -1.890613884039   -0.506448253943
              18 C      8.949970301739   -2.899571579283   -0.629399613959
              19 C      7.665498882546   -2.280621389733   -0.804275012870
              20 N      7.774463996537   -0.913956031098   -0.774010706726
              21 C      6.481294791371   -3.002529466207   -0.958241777260
              22 C      5.236724892503   -2.379789330125   -0.874221425614
              23 C      3.991817316627   -3.090409456172   -0.959047576339
              24 C      3.014578968476   -2.202129718087   -0.629229304084
              25 C      3.666754229171   -0.946194910495   -0.386189802809
              26 N      5.022488312879   -1.054136921261   -0.573052798708
              27 C      6.563666070817   -4.472180253812   -1.151429659927
              28 C      7.206913161682   -5.000384916229   -2.280170543869
              29 C      7.305736783112   -6.378596363771   -2.460390074126
              30 C      6.769081371233   -7.250204665781   -1.512520925274
              31 C      6.130140524426   -6.734786431558   -0.384559319777
              32 C      6.026507065622   -5.356648381831   -0.205631731030
              33 C     11.203524790408    0.698625063397   -0.738806957396
              34 C     11.839419708613    1.457996450471    0.253075275595
              35 C     13.228436868228    1.569752694201    0.278156386249
              36 C     14.001032422975    0.932181190196   -0.692405078123
              37 C     13.377287894736    0.181079831008   -1.689455311441
              38 C     11.989083674239    0.062966858485   -1.711853917945
              39 C      9.552407033214    2.994218801282   -1.377427470557
              40 C      8.527631358990    3.882363581675   -1.493533142371
              41 C      5.980707887120    5.270752820253   -1.103967680443
              42 C      5.091412184623    5.804856683730   -2.048634258156
              43 C      4.963337090589    7.183412369811   -2.205203438278
              44 C      5.717794100814    8.052238833381   -1.416434894612
              45 C      6.602214505998    7.533026914020   -0.470263572070
              46 C      6.733747736346    6.154794101606   -0.316707952363
              47 N      4.877844819237    1.713907650208   -0.468833095537
              48 H     -2.244289264782   -0.234621581229    1.212218508464
              49 H     -1.535024118964    1.128798970131   -0.750895147105
              50 H      0.870454414558    1.339806578407   -1.314986383293
              51 H      1.881740772484   -1.171829945728    2.032942917704
              52 H     -0.524929542755   -1.384316844900    2.603103229190
              53 H      3.600958384909    4.768693712933    0.038642308079
              54 H     10.927219888654   -1.968758344509   -0.346253473466
              55 H      9.129505792299   -3.971053724782   -0.582601427138
              56 Ni     6.322083834818    0.396368305173   -0.684570318389
              57 H      3.881119310607   -4.139149319667   -1.223626105899
              58 H      1.942171169275   -2.374603321200   -0.577788919120
              59 H      7.628298808106   -4.320344598769   -3.024664517379
              60 H      7.805180071981   -6.773015724937   -3.348756763398
              61 H      6.849614723345   -8.330996392809   -1.652140738733
              62 H      5.713616251399   -7.410183905794    0.366760215817
              63 H      5.536268045598   -4.958572849021    0.686016849786
              64 H     11.236091512254    1.957171419532    1.015203826034
              65 H     13.709483502888    2.158707886336    1.062984116583
              66 H     15.089805676683    1.022676871121   -0.673592974427
              67 H     13.974670947762   -0.313465198545   -2.459213938312
              68 H     11.503837414298   -0.516225864583   -2.500936034256
              69 H     10.610664460031    3.163888382327   -1.560794895945
              70 H      8.581846675198    4.927388231282   -1.788356236951
              71 H      4.500934392208    5.130142256052   -2.673371566907
              72 H      4.269578711773    7.579430610056   -2.950834774222
              73 H      5.615560180782    9.133422046670   -1.537542121893
              74 H      7.192009731080    8.205139818949    0.157924715512
              75 H      7.417713684241    5.751813815128    0.434230410432
              76 H      1.907848215656    2.768049349781    0.669471243966
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     55 
    Coordinates:
               0 C     -1.173755614651   -0.130225809937    1.019349376595
               1 C     -0.780993999555    0.629615572731   -0.082705110884
               2 C      0.569545498011    0.751367817931   -0.403872856581
               3 C      1.547005375178    0.110567710391    0.371232934591
               4 C      1.141268036363   -0.655537481310    1.473209099018
               5 C     -0.209148169145   -0.771615654874    1.796532123461
               6 C      2.986113230785    0.215827864840    0.020665691378
               7 C      3.603584032493    1.465287061896   -0.003764918087
               8 C      2.921598848944    2.696311783749    0.286647915036
               9 C      3.773238089822    3.701584685510   -0.053894523309
              10 C      4.984927209618    3.077987362418   -0.507872103157
              11 C      6.103133144057    3.793399829477   -0.939565124597
              12 C      7.335182637049    3.167804301921   -1.123064214692
              13 N      7.611407879466    1.848267880052   -0.847550853717
              14 C      8.976054518235    1.738214028699   -0.953186397369
              15 C      9.728146866457    0.583798301204   -0.732425397378
              16 C      9.124047926804   -0.667131003439   -0.622684429581
              17 C      9.856042910786   -1.898301426804   -0.505008547416
              18 C      8.949627892263   -2.903008094577   -0.645262615503
              19 C      7.665182796373   -2.279264397468   -0.803803716819
              20 N      7.777429546934   -0.913369292975   -0.749170204785
              21 C      6.479013082998   -2.994849970499   -0.965925716771
              22 C      5.236075148953   -2.372007404538   -0.867003013451
              23 C      3.988980374131   -3.079557623458   -0.953466623430
              24 C      3.015126139138   -2.194476440420   -0.607165760749
              25 C      3.669700391171   -0.942089949060   -0.352563166699
              26 N      5.024346246212   -1.050599587222   -0.546731386689
              27 C      6.559244426079   -4.460914175631   -1.188068682042
              28 C      7.201180384345   -4.966482460132   -2.327577056235
              29 C      7.295617318398   -6.340952214113   -2.536944092725
              30 C      6.756475263594   -7.230501629721   -1.607470034963
              31 C      6.120427009353   -6.737485208961   -0.467956751199
              32 C      6.021279745456   -5.363212370556   -0.259588764028
              33 C     11.209092704939    0.693684808226   -0.697591243730
              34 C     11.837343880510    1.443956889389    0.306458178745
              35 C     13.225855629321    1.558190094638    0.341549621309
              36 C     14.005555091332    0.931123682164   -0.630378924645
              37 C     13.389604519919    0.188491183598   -1.638098141202
              38 C     12.001599158401    0.067942021927   -1.670792689505
              39 C      9.558910806337    2.987615631325   -1.356110857576
              40 C      8.532887778642    3.871196832442   -1.489548144997
              41 C      5.976201459918    5.258235686906   -1.141021996933
              42 C      5.085986065798    5.763263424599   -2.099932415197
              43 C      4.949606627786    7.137300902628   -2.288080945102
              44 C      5.695304386778    8.027942933764   -1.515890384333
              45 C      6.579164762877    7.536611388737   -0.554517607549
              46 C      6.719926859650    6.162960986504   -0.369059521434
              47 N      4.885259212644    1.712575184487   -0.434859107135
              48 H     -2.232738917179   -0.225229261524    1.271344859307
              49 H     -1.530930115462    1.127480322533   -0.702117984928
              50 H      0.873764731848    1.336307410013   -1.274816432423
              51 H      1.895936839993   -1.157112839976    2.083836701785
              52 H     -0.508630274994   -1.366716788257    2.662669147202
              53 H      3.603990261659    4.773326223673    0.019168546689
              54 H     10.929060687813   -1.980434023183   -0.349949892663
              55 H      9.126354403214   -3.975721169870   -0.620926505559
              56 Ni     6.331069081715    0.396173360017   -0.626077816621
              57 H      3.875127464283   -4.124472136299   -1.231545620266
              58 H      1.942821210869   -2.366661806868   -0.553428617651
              59 H      7.623736932746   -4.272007779118   -3.057818064089
              60 H      7.793513962026   -6.718236695123   -3.433495555266
              61 H      6.833741548821   -8.308310433710   -1.769946638600
              62 H      5.702193143476   -7.427463565387    0.268904926663
              63 H      5.532475837435   -4.981930904789    0.639966173119
              64 H     11.227998358565    1.934242860506    1.069650035003
              65 H     13.700700864922    2.140280025758    1.135130845129
              66 H     15.094038929333    1.023517561813   -0.603183061545
              67 H     13.992455082723   -0.298438433281   -2.408535916384
              68 H     11.522452186003   -0.505343950879   -2.467856274924
              69 H     10.617652300716    3.157183326555   -1.537639398160
              70 H      8.585438092323    4.912271297315   -1.798133005107
              71 H      4.503043692773    5.068764250472   -2.709756283507
              72 H      4.256794923344    7.512672428560   -3.045138836126
              73 H      5.586399374629    9.105509903141   -1.660927903194
              74 H      7.160880945458    8.227018617782    0.061170500871
              75 H      7.403229754630    5.782390718076    0.393794519849
              76 H      1.913823328907    2.780177844041    0.686020703963
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     56 
    Coordinates:
               0 C     -1.132643168658   -0.133181032537    1.148666956246
               1 C     -0.771684186519    0.621046249115    0.031864246337
               2 C      0.569877646998    0.746553336345   -0.324251389595
               3 C      1.568933574613    0.114730448999    0.430136169358
               4 C      1.195604229658   -0.646051356423    1.547016908332
               5 C     -0.145924488686   -0.765655746257    1.905024115158
               6 C      2.999459070779    0.221699722259    0.044267492235
               7 C      3.616434438621    1.470024113971    0.003668170536
               8 C      2.938965320769    2.705316979552    0.289070032417
               9 C      3.783962243531    3.705939548467   -0.078427400322
              10 C      4.991103838424    3.077079769113   -0.539269075510
              11 C      6.106387183631    3.787423660269   -0.984270807887
              12 C      7.341245051228    3.164027783766   -1.151762371975
              13 N      7.614680172857    1.844473974770   -0.873921557385
              14 C      8.980895546390    1.735804120274   -0.946462504849
              15 C      9.726034817650    0.579424500733   -0.716782343595
              16 C      9.116737014271   -0.669982555140   -0.629772509353
              17 C      9.843739011125   -1.905176870086   -0.519320745776
              18 C      8.937610671765   -2.905225612065   -0.685384053611
              19 C      7.655389574113   -2.277330696032   -0.848728996256
              20 N      7.771794107419   -0.911853514852   -0.781237053002
              21 C      6.467871079769   -2.987749174664   -1.019287248249
              22 C      5.226674289568   -2.365864951378   -0.901224046792
              23 C      3.976011910694   -3.071188529142   -0.964515242056
              24 C      3.012007724725   -2.188078905878   -0.589667064584
              25 C      3.672680761265   -0.936898190053   -0.342936961085
              26 N      5.021108979746   -1.045711574561   -0.573617613438
              27 C      6.546244301372   -4.452265651021   -1.254690512018
              28 C      7.179036089891   -4.946885891200   -2.403956940651
              29 C      7.268529191521   -6.319292978241   -2.628547450558
              30 C      6.735107613695   -7.217298465339   -1.703888188557
              31 C      6.110459521850   -6.735289542068   -0.553408353790
              32 C      6.015574614134   -5.363156231753   -0.329993033533
              33 C     11.205307524260    0.689126056952   -0.640625791610
              34 C     11.800573636992    1.425059814013    0.394060078587
              35 C     13.186863527176    1.543362872889    0.472811652592
              36 C     13.997362529876    0.933598820103   -0.484989007827
              37 C     13.414548537886    0.204943614280   -1.521831911183
              38 C     12.028451783513    0.080559647134   -1.598468868241
              39 C      9.570382205419    2.986963578426   -1.335977082319
              40 C      8.546578433108    3.867788678219   -1.495235539194
              41 C      5.973198169993    5.249719914378   -1.207563600966
              42 C      5.082889458486    5.732680511973   -2.176830585334
              43 C      4.938434535219    7.103016868914   -2.386276370394
              44 C      5.675421828015    8.009225198459   -1.624234389702
              45 C      6.558243748967    7.538678895760   -0.651677903398
              46 C      6.707516714900    6.168736393531   -0.444216280784
              47 N      4.891525510682    1.712839451650   -0.450514004249
              48 H     -2.184406360402   -0.231058755186    1.428423343780
              49 H     -1.539560121245    1.111240401073   -0.571486786051
              50 H      0.850010444873    1.326014577646   -1.206868147590
              51 H      1.967572694903   -1.140712542018    2.141375038215
              52 H     -0.420654238685   -1.356465348216    2.782281484942
              53 H      3.616196371968    4.778953571248   -0.019345596620
              54 H     10.914440177304   -1.991542653636   -0.350628640603
              55 H      9.110791120359   -3.978738485882   -0.673091857899
              56 Ni     6.329513502504    0.397327244146   -0.665365313204
              57 H      3.854787831099   -4.114157326205   -1.246715030424
              58 H      1.941144610236   -2.359830451936   -0.511007047915
              59 H      7.595970562002   -4.245529756647   -3.130720080211
              60 H      7.758282130019   -6.688357131334   -3.532903470266
              61 H      6.809049803444   -8.293469300326   -1.878169544871
              62 H      5.697516618428   -7.432216275399    0.179838485732
              63 H      5.535709050861   -4.989552510247    0.577385225220
              64 H     11.166475605168    1.900999991325    1.146180462681
              65 H     13.635695297904    2.114403120452    1.289124371741
              66 H     15.084232806640    1.029017873557   -0.423469190534
              67 H     14.042103581185   -0.268748500891   -2.280808666688
              68 H     11.575155330130   -0.482381180248   -2.417728166337
              69 H     10.632991100725    3.157643618012   -1.493500570581
              70 H      8.603155937220    4.908741386282   -1.803437353307
              71 H      4.507180005574    5.023122722711   -2.776028054702
              72 H      4.246782290636    7.463543041214   -3.151519117213
              73 H      5.560216512821    9.083817246670   -1.785470160856
              74 H      7.131819064348    8.242563439342   -0.043748211169
              75 H      7.389339672133    5.804995245077    0.327854892098
              76 H      1.937080468704    2.793449702240    0.702560730965
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     57 
    Coordinates:
               0 C     -1.067096051790   -0.137734604986    1.353412861519
               1 C     -0.754314236771    0.597418354787    0.209579802782
               2 C      0.572180364924    0.729088958488   -0.197040683539
               3 C      1.604199063801    0.123061485686    0.533511684506
               4 C      1.279120717758   -0.620070537269    1.677153132791
               5 C     -0.047400827522   -0.745726717646    2.085627781485
               6 C      3.020499792752    0.232467794966    0.097976428487
               7 C      3.632332859634    1.481213649012    0.017530414388
               8 C      2.956043598404    2.723736524791    0.275276722480
               9 C      3.790851171469    3.714183935437   -0.139649814363
              10 C      4.994169471454    3.074806083685   -0.597717955481
              11 C      6.110951556488    3.775340562596   -1.055688351548
              12 C      7.352008151166    3.154340490583   -1.181675040691
              13 N      7.619087465651    1.838860786121   -0.879098218144
              14 C      8.986143792621    1.730311193420   -0.903666313572
              15 C      9.721322816400    0.570083102684   -0.660963604415
              16 C      9.106567569122   -0.678953264931   -0.615113056626
              17 C      9.825896226896   -1.920706204897   -0.525897923273
              18 C      8.919549409258   -2.911299242703   -0.740502465843
              19 C      7.641826588086   -2.273997047304   -0.906761772113
              20 N      7.764210818997   -0.911716849149   -0.801125743146
              21 C      6.450273792405   -2.975170806096   -1.092115273983
              22 C      5.212523776638   -2.354714309291   -0.933750155138
              23 C      3.957441904678   -3.055781270886   -0.964825913626
              24 C      3.010870949224   -2.177977144745   -0.537438778092
              25 C      3.681480603379   -0.929068835039   -0.302617945431
              26 N      5.020561367168   -1.039691374312   -0.578579313053
              27 C      6.523353635367   -4.433203109070   -1.367273504126
              28 C      7.130771702398   -4.895518412039   -2.543451631497
              29 C      7.217366869290   -6.261210554396   -2.806808679219
              30 C      6.707114196714   -7.184887569488   -1.894419156562
              31 C      6.108853000626   -6.735386338978   -0.717022250012
              32 C      6.016341581020   -5.369963195821   -0.454988669051
              33 C     11.197067315280    0.679394119868   -0.532538840062
              34 C     11.750494236375    1.405563572855    0.531931196256
              35 C     13.132277257627    1.529561111247    0.662816450503
              36 C     13.980205388088    0.935541437434   -0.272273356425
              37 C     13.439125626463    0.217340873934   -1.338564495335
              38 C     12.057382661062    0.087889869276   -1.467712044111
              39 C      9.587761680533    2.980788405709   -1.277917124114
              40 C      8.569149523972    3.856718976157   -1.487583075806
              41 C      5.971455409737    5.230836857607   -1.319779081488
              42 C      5.094219112012    5.676612806384   -2.318137581235
              43 C      4.936931310079    7.039190737150   -2.566030929725
              44 C      5.648402096584    7.973757504463   -1.814058126255
              45 C      6.517914966431    7.539900848318   -0.813004488962
              46 C      6.679816781709    6.177716162779   -0.566286409042
              47 N      4.898235479496    1.714144899318   -0.467359670841
              48 H     -2.107122292221   -0.240383689151    1.672539894978
              49 H     -1.548679348038    1.067451396734   -0.375226814806
              50 H      0.814179186999    1.292304175697   -1.101281238721
              51 H      2.077046380094   -1.096048837392    2.252169624870
              52 H     -0.284571355689   -1.322365964524    2.983027446492
              53 H      3.622427249369    4.788346037213   -0.112313211879
              54 H     10.892642635888   -2.016901114025   -0.338319667770
              55 H      9.088357546291   -3.985532511813   -0.755975022407
              56 Ni     6.328845422237    0.398317424247   -0.684856067099
              57 H      3.822911465787   -4.093097021322   -1.261538195405
              58 H      1.943012867514   -2.347931432761   -0.421106572785
              59 H      7.530223318643   -4.173826315957   -3.260099472630
              60 H      7.687189024691   -6.604921782419   -3.731549126715
              61 H      6.778731329603   -8.255833108638   -2.099297366122
              62 H      5.715488832568   -7.452767155415    0.007244405596
              63 H      5.559447142635   -5.021354994084    0.473970331599
              64 H     11.086755358983    1.870097602433    1.265392522581
              65 H     13.548347806147    2.093103727629    1.501425467183
              66 H     15.063637542763    1.035661212912   -0.170721255708
              67 H     14.096847807774   -0.243229292252   -2.079847086323
              68 H     11.636819257049   -0.465675009604   -2.310528130501
              69 H     10.655591675884    3.151554630619   -1.395552493226
              70 H      8.634390763456    4.894530702333   -1.804671590537
              71 H      4.537917448881    4.943338026983   -2.907083129067
              72 H      4.255234018252    7.371780470992   -3.352563995371
              73 H      5.523204384036    9.042283459284   -2.005527448889
              74 H      7.070297147461    8.266926122446   -0.212664989224
              75 H      7.348869315364    5.843817557340    0.229939636024
              76 H      1.962213287980    2.822041985239    0.705468557117
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     58 
    Coordinates:
               0 C     -1.012541472454   -0.137967863000    1.516275636992
               1 C     -0.739452919753    0.575291431255    0.348631942469
               2 C      0.573236872465    0.709608350010   -0.099581500176
               3 C      1.631851116818    0.129256763038    0.613010457628
               4 C      1.346406505162   -0.592100436187    1.781204884071
               5 C      0.033755587142   -0.721339426855    2.230934930196
               6 C      3.035711457445    0.239605629103    0.139299823519
               7 C      3.638894307339    1.489423375493    0.017339546786
               8 C      2.957112981636    2.736207358396    0.238217259124
               9 C      3.784017121765    3.716853181987   -0.214335417444
              10 C      4.991134279842    3.070205297780   -0.652910441100
              11 C      6.112924703376    3.764565376812   -1.109590049193
              12 C      7.360021619103    3.148076771320   -1.193697317334
              13 N      7.620878249591    1.835806868675   -0.872485978679
              14 C      8.987565014058    1.728298509483   -0.855723609782
              15 C      9.715257014206    0.563708143520   -0.607826611069
              16 C      9.097996636377   -0.685521867953   -0.599352459151
              17 C      9.812156299937   -1.931846999491   -0.533071848294
              18 C      8.906669563881   -2.913363798095   -0.790940944094
              19 C      7.631751629680   -2.268555362926   -0.950315710481
              20 N      7.757465995909   -0.910360546376   -0.809807133836
              21 C      6.437536492847   -2.964591570804   -1.142647842421
              22 C      5.202798717349   -2.348042446525   -0.948523075394
              23 C      3.946760814880   -3.048687094265   -0.947318957933
              24 C      3.013766446666   -2.173659813958   -0.485542262243
              25 C      3.691139451760   -0.925188103529   -0.263085167162
              26 N      5.021865566230   -1.036677942229   -0.574046056371
              27 C      6.507062561420   -4.415466321332   -1.453548626373
              28 C      7.091922275930   -4.847045321312   -2.652640561804
              29 C      7.177249635893   -6.205684047917   -2.950774448930
              30 C      6.688183965887   -7.152766426564   -2.050770992974
              31 C      6.113322822348   -6.733967190182   -0.850488758308
              32 C      6.022192571253   -5.375555161267   -0.553666681682
              33 C     11.187913351176    0.671020477612   -0.444150866521
              34 C     11.715226196652    1.389752796208    0.638304382115
              35 C     13.093359380309    1.515166994573    0.802335360843
              36 C     13.964099886391    0.930679840955   -0.117647161997
              37 C     13.449002851023    0.220182916721   -1.202076265332
              38 C     12.070980370068    0.089944744786   -1.364589478151
              39 C      9.598404371748    2.979383649131   -1.214058349991
              40 C      8.585370886648    3.851337297797   -1.463816346844
              41 C      5.970752964499    5.213794011558   -1.405069901344
              42 C      5.113141501145    5.631577781384   -2.432426401562
              43 C      4.948527198117    6.987334660077   -2.710731373077
              44 C      5.633724875592    7.943669940716   -1.961333130864
              45 C      6.483709164877    7.537805570159   -0.932283990601
              46 C      6.652253778879    6.182382986078   -0.654714632745
              47 N      4.899986689297    1.713502987329   -0.483771007715
              48 H     -2.042087172848   -0.242604704611    1.867150349387
              49 H     -1.554859644406    1.025946335439   -0.222362250465
              50 H      0.782214307070    1.255840834827   -1.022479628322
              51 H      2.165446963731   -1.049033237585    2.341968373341
              52 H     -0.172219038184   -1.281385355983    3.146345419963
              53 H      3.611998845122    4.790767188665   -0.222214616506
              54 H     10.875875334944   -2.037006815417   -0.333577143418
              55 H      9.074048922656   -3.987175828245   -0.835023891427
              56 Ni     6.327218347451    0.399148507768   -0.689603865007
              57 H      3.803517948430   -4.083560369619   -1.248775505605
              58 H      1.949336091736   -2.341687411556   -0.338248470242
              59 H      7.475693932779   -4.106404244830   -3.358563798978
              60 H      7.629556633013   -6.525788357370   -3.892620346962
              61 H      6.758104695325   -8.218171395496   -2.283326860689
              62 H      5.737428252502   -7.470224768287   -0.135873257588
              63 H      5.584535177500   -5.050513962140    0.393113101272
              64 H     11.034005454629    1.847974994255    1.359582817049
              65 H     13.488807844364    2.072834387481    1.654800684399
              66 H     15.044829952892    1.031702591817    0.008503616760
              67 H     14.125245539098   -0.232174955224   -1.931586055673
              68 H     11.671350197871   -0.456111326924   -2.222319183551
              69 H     10.669321480549    3.150859412851   -1.296657698935
              70 H      8.656866279965    4.887612082884   -1.785017557852
              71 H      4.576641240612    4.881445330136   -3.018627980087
              72 H      4.281455491445    7.297927022557   -3.518534440728
              73 H      5.502776776111    9.006803841845   -2.177427659355
              74 H      7.015267140074    8.282105257272   -0.334278441948
              75 H      7.304855654995    5.870646135691    0.163874863927
              76 H      1.965497761721    2.842952857065    0.671420612973
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     59 
    Coordinates:
               0 C     -1.013519071120   -0.138253295196    1.524944050304
               1 C     -0.743650901087    0.567638567812    0.352181733716
               2 C      0.567792856571    0.701347323613   -0.099780250384
               3 C      1.629291227069    0.129319574414    0.614981980653
               4 C      1.346875430597   -0.584645185450    1.788607005961
               5 C      0.035539309452   -0.714362460643    2.241667722812
               6 C      3.032398279817    0.238852971642    0.139658146204
               7 C      3.631852205125    1.489172728565    0.003751489866
               8 C      2.944039270396    2.735376911000    0.206450913492
               9 C      3.772448600204    3.714451891921   -0.246243520354
              10 C      4.985765433458    3.067914749762   -0.667313758274
              11 C      6.111677516449    3.764276473792   -1.110391315100
              12 C      7.360819357531    3.150337011127   -1.181159898357
              13 N      7.620069928290    1.837373398803   -0.861785829696
              14 C      8.986986264000    1.730777257095   -0.838963978629
              15 C      9.714714705060    0.564362043897   -0.599157312448
              16 C      9.097630877764   -0.685225142814   -0.598827068186
              17 C      9.812076799476   -1.931675666849   -0.542015316897
              18 C      8.905811740518   -2.911989136512   -0.802108787109
              19 C      7.630788100674   -2.266212951782   -0.953881351655
              20 N      7.755774134816   -0.908858461183   -0.805727360880
              21 C      6.436964260729   -2.965041578439   -1.138582583555
              22 C      5.202773731432   -2.351063962262   -0.935345527542
              23 C      3.948391177793   -3.054032528667   -0.924806600908
              24 C      3.016314607087   -2.178878232589   -0.461700245189
              25 C      3.692281762667   -0.927308709247   -0.251088633431
              26 N      5.022344584125   -1.038199400822   -0.565252204803
              27 C      6.506763243051   -4.414727713539   -1.454508965974
              28 C      7.080156951005   -4.840780280992   -2.661059604177
              29 C      7.166384029223   -6.198274436704   -2.964271366270
              30 C      6.688709168078   -7.149303350611   -2.062298254805
              31 C      6.124991190708   -6.735851298755   -0.854854741266
              32 C      6.033673563924   -5.378590201084   -0.552645074517
              33 C     11.187939148832    0.670487127058   -0.438873742295
              34 C     11.720679223996    1.385449827299    0.643263209313
              35 C     13.099662636523    1.509355354818    0.801610977396
              36 C     13.966163861148    0.927734003111   -0.124083856225
              37 C     13.445639673610    0.221384752837   -1.208906960798
              38 C     12.066935166847    0.092647392396   -1.365642918015
              39 C      9.598894520739    2.983811313128   -1.188447173930
              40 C      8.586717556802    3.856037308116   -1.440388123825
              41 C      5.972081468838    5.213435213844   -1.406075027522
              42 C      5.132182885770    5.632375691071   -2.447933799796
              43 C      4.971822732056    6.988109750433   -2.727969767004
              44 C      5.643696839911    7.944643280185   -1.966450316676
              45 C      6.476007171147    7.538044631177   -0.923362184085
              46 C      6.640213841296    6.182500716709   -0.644458462611
              47 N      4.896717536971    1.711579211676   -0.488248612904
              48 H     -2.042380186283   -0.242646313101    1.877871833978
              49 H     -1.561016482004    1.012645743700   -0.220484186452
              50 H      0.772514121176    1.241847208965   -1.027013235923
              51 H      2.168187077769   -1.035980032139    2.350705649229
              52 H     -0.167680417929   -1.268919766617    3.161017955011
              53 H      3.598714065415    4.787889759191   -0.265486642887
              54 H     10.876256215260   -2.038324749655   -0.346132371924
              55 H      9.073738221922   -3.985471972691   -0.852133440895
              56 Ni     6.325255881088    0.399537225446   -0.682387066121
              57 H      3.806666585369   -4.090886221157   -1.220120327033
              58 H      1.952928699923   -2.346724858399   -0.306732455562
              59 H      7.455141042260   -4.096504583232   -3.367933033340
              60 H      7.610015631102   -6.514662713552   -3.911497649783
              61 H      6.758699227621   -8.213776718118   -2.299088804872
              62 H      5.758241100927   -7.475575704774   -0.139035187174
              63 H      5.605095013434   -5.057724023198    0.399798924397
              64 H     11.043393247471    1.841820033008    1.369366269800
              65 H     13.499091852073    2.063811179467    1.654354410757
              66 H     15.047595204414    1.027286235414   -0.003142943429
              67 H     14.118496568525   -0.228197754398   -1.943199501071
              68 H     11.663591846719   -0.449274118957   -2.224187740926
              69 H     10.670162774849    3.155697531618   -1.264274010804
              70 H      8.657725377689    4.893679442872   -1.757378548387
              71 H      4.606186939980    4.883191668827   -3.044793231852
              72 H      4.318429259650    7.298765716141   -3.546874998330
              73 H      5.515837904293    9.007728094247   -2.184542548421
              74 H      6.997382479609    8.282145446245   -0.316212352243
              75 H      7.279411338606    5.869373643126    0.184215080449
              76 H      1.947832573262    2.842508137008    0.628647470688
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     60 
    Coordinates:
               0 C     -1.008489679375   -0.134964584783    1.551852435538
               1 C     -0.742985487772    0.560654355596    0.372064666102
               2 C      0.567026166218    0.693604555584   -0.084148761287
               3 C      1.631899608247    0.131278027701    0.633833488396
               4 C      1.353559388599   -0.573013045309    1.814213989548
               5 C      0.043579163516   -0.701960216217    2.271378021357
               6 C      3.033339216890    0.238864789178    0.153577305634
               7 C      3.630105438008    1.489218027188    0.000561266748
               8 C      2.939356619210    2.735876873226    0.188191852338
               9 C      3.766306025976    3.712027780729   -0.273844171555
              10 C      4.983118483059    3.064231484649   -0.681557703399
              11 C      6.111455263743    3.760913486163   -1.118714143043
              12 C      7.362564443494    3.148613819313   -1.176083023672
              13 N      7.621017608206    1.837160787678   -0.851030579282
              14 C      8.987981651291    1.731461456455   -0.820401932942
              15 C      9.715583758047    0.563358929028   -0.584193457483
              16 C      9.098569267346   -0.686810390220   -0.597673089244
              17 C      9.812822945255   -1.933918809379   -0.555765894907
              18 C      8.905764806537   -2.911229227822   -0.825397113826
              19 C      7.630562479508   -2.263589306776   -0.965079772541
              20 N      7.756030196269   -0.907943768861   -0.802956547602
              21 C      6.435377113734   -2.962727815167   -1.141751240623
              22 C      5.202478873015   -2.351448790635   -0.922386919799
              23 C      3.950368654883   -3.057353215918   -0.899536598898
              24 C      3.019541483283   -2.183120774545   -0.430873807085
              25 C      3.694493669531   -0.929996711673   -0.228597409334
              26 N      5.022367188099   -1.038497491047   -0.552636462496
              27 C      6.504185600615   -4.409978859133   -1.468891032999
              28 C      7.064903770843   -4.824958865046   -2.685225947741
              29 C      7.149369186162   -6.179751979499   -3.000888946471
              30 C      6.682382243115   -7.138824917541   -2.101892404680
              31 C      6.131717043287   -6.736271427165   -0.884810117473
              32 C      6.042571603408   -5.381735992868   -0.569816136335
              33 C     11.187847681786    0.669672407127   -0.418525292737
              34 C     11.717809900744    1.377808026614    0.669631319378
              35 C     13.096242790856    1.502390677297    0.831517080845
              36 C     13.965670666550    0.927895414317   -0.095822793972
              37 C     13.448272147726    0.228327545193   -1.186520747172
              38 C     12.070140591790    0.098873095117   -1.347001314427
              39 C      9.600569875074    2.984102498661   -1.169738642035
              40 C      8.588684185702    3.854834314825   -1.430286316781
              41 C      5.972148364194    5.207842804869   -1.423082755151
              42 C      5.142048084759    5.622005962839   -2.474913739975
              43 C      4.983388010356    6.976226519553   -2.762353639495
              44 C      5.646392888058    7.937049824223   -1.998350724879
              45 C      6.468234261223    7.535701300176   -0.944922074979
              46 C      6.630864641750    6.181528606381   -0.659054109412
              47 N      4.896760321064    1.709304784916   -0.488135132559
              48 H     -2.036282034710   -0.238775925357    1.908038221470
              49 H     -1.562843768774    0.997656339087   -0.203197904501
              50 H      0.767820220285    1.224249271539   -1.017769806755
              51 H      2.177148447977   -1.016910468800    2.378881126354
              52 H     -0.156207177846   -1.248715599228    3.196136154649
              53 H      3.589437931654    4.784638724982   -0.305826562942
              54 H     10.877069054636   -2.043176270034   -0.361835538933
              55 H      9.072523588409   -3.984191705653   -0.887922066683
              56 Ni     6.325132756217    0.399544103536   -0.671916564492
              57 H      3.808657612948   -4.095148196167   -1.191330582886
              58 H      1.957910527502   -2.353228732514   -0.267294009158
              59 H      7.430868620354   -4.074096112285   -3.389798516730
              60 H      7.582886786784   -6.487640837908   -3.955543136640
              61 H      6.750748887922   -8.201202087635   -2.348341938570
              62 H      5.773262327156   -7.482467960557   -0.171560250133
              63 H      5.623871124960   -5.069986973993    0.389976640871
              64 H     11.038748513915    1.828047952747    1.397908534890
              65 H     13.493044722800    2.051638289964    1.688825303666
              66 H     15.046656201520    1.027858807367    0.028684820844
              67 H     14.122949204901   -0.215346508995   -1.922762743512
              68 H     11.669653922619   -0.436229420071   -2.211077316018
              69 H     10.671985889557    3.156849622888   -1.240800001475
              70 H      8.660747616175    4.891074137819   -1.751367668369
              71 H      4.622855243923    4.870136167582   -3.074342317429
              72 H      4.338093196512    7.282526292574   -3.589288266809
              73 H      5.519412436876    8.999051243772   -2.222024642338
              74 H      6.982403277162    8.282827841210   -0.335402611645
              75 H      7.261813547169    5.872088327773    0.177327412706
              76 H      1.941430881076    2.844977729816    0.605497353474
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     61 
    Coordinates:
               0 C     -1.018856871894   -0.131368938139    1.527384170942
               1 C     -0.747074767956    0.559034077034    0.345978515814
               2 C      0.565396262337    0.690085748714   -0.103765416959
               3 C      1.626395133970    0.130756703561    0.622390371747
               4 C      1.341831652130   -0.567852414694    1.804610652693
               5 C      0.029377661943   -0.694874227069    2.255181337551
               6 C      3.030010775085    0.236823479411    0.148349447871
               7 C      3.626838438053    1.486933753436   -0.005871678156
               8 C      2.933818100262    2.732839455043    0.177653625824
               9 C      3.763202505293    3.710039915672   -0.277370981619
              10 C      4.982188092227    3.063170261978   -0.679586485882
              11 C      6.111017603964    3.761909169917   -1.111111847213
              12 C      7.362363570633    3.150325021562   -1.169142348989
              13 N      7.621358018411    1.837899175041   -0.849337238800
              14 C      8.988524916597    1.732405623035   -0.822465055264
              15 C      9.717394724343    0.564240359516   -0.592063788507
              16 C      9.100984404154   -0.685957963140   -0.605145550174
              17 C      9.816894543481   -1.932129886537   -0.568009551655
              18 C      8.909259946991   -2.910334490866   -0.831797211136
              19 C      7.632572485598   -2.263914408003   -0.963611150501
              20 N      7.757484068159   -0.907867120703   -0.803041688875
              21 C      6.437601500004   -2.965120802667   -1.132548991144
              22 C      5.204658860731   -2.354918303057   -0.911107109507
              23 C      3.954260972700   -3.063523542888   -0.883259345581
              24 C      3.021442582659   -2.188468271704   -0.420374142522
              25 C      3.693763900889   -0.932906756865   -0.225840572129
              26 N      5.022135144309   -1.040293954760   -0.548803311206
              27 C      6.506761976074   -4.413395114329   -1.455559558506
              28 C      7.063034550000   -4.831247799634   -2.672917403246
              29 C      7.146604877909   -6.186829236405   -2.985454124253
              30 C      6.682850159508   -7.143633240592   -2.082419579912
              31 C      6.136650636485   -6.738135500532   -0.864359445424
              32 C      6.048605821427   -5.382827422233   -0.552272216198
              33 C     11.190021233578    0.670919519590   -0.431431632026
              34 C     11.724183723034    1.375423523230    0.656953219335
              35 C     13.103228358467    1.500048979903    0.813556552786
              36 C     13.969145150179    0.929202955759   -0.119287084259
              37 C     13.447553764735    0.233152040924   -1.210181303302
              38 C     12.068807931345    0.103867135243   -1.365546003466
              39 C      9.600264627602    2.986644247561   -1.166939154312
              40 C      8.587708215594    3.858256062731   -1.421827763849
              41 C      5.972679395768    5.209889386070   -1.410761606269
              42 C      5.147312076911    5.629189043101   -2.464131675691
              43 C      4.990811967429    6.984814218589   -2.746092497371
              44 C      5.651245593775    7.941818852471   -1.975180923322
              45 C      6.468635948749    7.535286634051   -0.920229003687
              46 C      6.629131601579    6.179733748898   -0.639881315349
              47 N      4.895874712954    1.707643676618   -0.488223352614
              48 H     -2.048497370479   -0.233659301258    1.878634448455
              49 H     -1.563753456820    0.993557035655   -0.235639218739
              50 H      0.771147298906    1.216682259522   -1.038594987903
              51 H      2.162314789647   -1.008822503439    2.376024587327
              52 H     -0.175193592339   -1.237369823735    3.181403192399
              53 H      3.585679801668    4.782548716606   -0.308758621001
              54 H     10.882426116086   -2.040246579477   -0.380469278837
              55 H      9.076361032342   -3.983131545525   -0.895594816221
              56 Ni     6.324885634366    0.399096945924   -0.670842632587
              57 H      3.814824528758   -4.103497455418   -1.168196268791
              58 H      1.960196804858   -2.360290327078   -0.256294785540
              59 H      7.426035391040   -4.082064611805   -3.380781985479
              60 H      7.576621061742   -6.497113725908   -3.940904789010
              61 H      6.750372901968   -8.206629126805   -2.326422422779
              62 H      5.780737225177   -7.482620997599   -0.148072691374
              63 H      5.633355349460   -5.069107934185    0.408340120111
              64 H     11.048024236960    1.823065634300    1.389559589625
              65 H     13.503113238592    2.046682454087    1.671095609738
              66 H     15.050550723497    1.029318787255    0.001431394139
              67 H     14.119031073671   -0.208138878742   -1.950782273415
              68 H     11.665174349434   -0.428823314100   -2.229682925245
              69 H     10.671520004099    3.160303414314   -1.238993620763
              70 H      8.659195323528    4.895985446220   -1.738165426328
              71 H      4.629895580266    4.880511178530   -3.069071238375
              72 H      4.349207325011    7.295094644598   -3.574414582312
              73 H      5.525893697813    9.004905495041   -2.194557992307
              74 H      6.980841612003    8.279267791663   -0.305244396217
              75 H      7.256816947053    5.865637152910    0.197243581333
              76 H      1.933063587073    2.840885813055    0.588477694912
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     62 
    Coordinates:
               0 C     -1.016893819330   -0.128278423124    1.533542896880
               1 C     -0.746695106883    0.553052697330    0.346500192305
               2 C      0.565500368475    0.683142987333   -0.104373646264
               3 C      1.627663144842    0.131908741169    0.626334030959
               4 C      1.344774579708   -0.557558410765    1.814217475989
               5 C      0.032544396208   -0.683575037278    2.265821738870
               6 C      3.030863125923    0.236954216666    0.150616680296
               7 C      3.626909004139    1.486737909890   -0.008916613550
               8 C      2.932846123431    2.732766037936    0.170131205194
               9 C      3.762103468842    3.709233508276   -0.286688754655
              10 C      4.982183317355    3.062031976485   -0.685126873097
              11 C      6.111440155122    3.760963201364   -1.114948327876
              12 C      7.363435243187    3.150184778470   -1.169259961414
              13 N      7.622050206680    1.837578678838   -0.850705147818
              14 C      8.989022882746    1.732112144253   -0.820181206925
              15 C      9.717720365632    0.563524127624   -0.591682862849
              16 C      9.101702272616   -0.686738105279   -0.609679009590
              17 C      9.818201449960   -1.932752888513   -0.578985146560
              18 C      8.910272681680   -2.910323891757   -0.843915576668
              19 C      7.632792116025   -2.263958298407   -0.970238603001
              20 N      7.758124852310   -0.908339291573   -0.805983936998
              21 C      6.437170973443   -2.965219812005   -1.134922499541
              22 C      5.204702574405   -2.355972542058   -0.907175453488
              23 C      3.955095396446   -3.065909414721   -0.872288030280
              24 C      3.023385449952   -2.191145683125   -0.406639296711
              25 C      3.694623764582   -0.933994188655   -0.219538114397
              26 N      5.021765712544   -1.040835703065   -0.547535711198
              27 C      6.505648775191   -4.413352349335   -1.459286818691
              28 C      7.053644137542   -4.829496212626   -2.680994999934
              29 C      7.135904563322   -6.184654231871   -2.995676629769
              30 C      6.679164836220   -7.142816018747   -2.090539224677
              31 C      6.141660986171   -6.739061550286   -0.868079274439
              32 C      6.054906216119   -5.384175811539   -0.553733422897
              33 C     11.189942331248    0.670542006899   -0.427743842677
              34 C     11.720986045363    1.368773095995    0.666137734062
              35 C     13.099565231675    1.494033555396    0.826380396045
              36 C     13.968098319063    0.930147953779   -0.108273166626
              37 C     13.449599053469    0.240385127642   -1.204537589349
              38 C     12.071290074824    0.110564118940   -1.363631586953
              39 C      9.601452814690    2.987156223971   -1.160457693856
              40 C      8.589371193921    3.858865487190   -1.417243404494
              41 C      5.972929071765    5.208795340808   -1.415793846516
              42 C      5.152114772539    5.627384479043   -2.472733677176
              43 C      4.995193937568    6.983078168413   -2.754541917991
              44 C      5.650543194212    7.940412422121   -1.979870913805
              45 C      6.463554634921    7.534416136482   -0.921292357948
              46 C      6.624536836260    6.178896197928   -0.641041108490
              47 N      4.896239010618    1.706944743060   -0.490733160206
              48 H     -2.046241944691   -0.229968165401    1.885822244664
              49 H     -1.564225317647    0.981254621254   -0.238587688259
              50 H      0.770255981038    1.202668902791   -1.043382696472
              51 H      2.166089937816   -0.992181192853    2.389268617980
              52 H     -0.170696577005   -1.219011760292    3.196437336391
              53 H      3.583349642382    4.781437657593   -0.320787800532
              54 H     10.884191403933   -2.041204483474   -0.394258379736
              55 H      9.077295513469   -3.982857191928   -0.911886800260
              56 Ni     6.324795092337    0.398746444302   -0.673286271382
              57 H      3.815162052867   -4.106578704962   -1.154250664478
              58 H      1.963187995140   -2.364676300851   -0.237643421253
              59 H      7.410913105597   -4.079313055594   -3.390695152583
              60 H      7.559318781323   -6.493474903317   -3.954543790827
              61 H      6.745580577490   -8.205493885050   -2.336217655434
              62 H      5.791536464720   -7.484576849633   -0.150019712323
              63 H      5.646883929145   -5.072261292289    0.410524637607
              64 H     11.042780309169    1.811262249128    1.400001791958
              65 H     13.496876091084    2.035882950840    1.688140348519
              66 H     15.049081654318    1.031014638386    0.015609506061
              67 H     14.122856099889   -0.195708416901   -1.946604985909
              68 H     11.670102460721   -0.417351710560   -2.231841343276
              69 H     10.672809369285    3.161655737157   -1.229073028667
              70 H      8.662194949564    4.897095511991   -1.731601323322
              71 H      4.638335993054    4.878429326514   -3.080427657444
              72 H      4.357144343499    7.292926332029   -3.585767907094
              73 H      5.524774808442    9.003511352933   -2.198980010850
              74 H      6.971711718089    8.278612073645   -0.303218480703
              75 H      7.248509766336    5.864960849268    0.198884214570
              76 H      1.931572825451    2.841551085153    0.579527182334
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     63 
    Coordinates:
               0 C     -1.016323421398   -0.127463272190    1.533422591907
               1 C     -0.746118221146    0.549766760445    0.344015642272
               2 C      0.566261647274    0.679545076175   -0.106409803934
               3 C      1.628466833635    0.132348488855    0.627162718172
               4 C      1.345725017329   -0.552833697203    1.817447274366
               5 C      0.033262395076   -0.678627603871    2.268573820491
               6 C      3.031783164908    0.237049528812    0.151350872584
               7 C      3.627243181459    1.486732090722   -0.009802217656
               8 C      2.932356340588    2.732654122935    0.167262749708
               9 C      3.761473911283    3.709009005272   -0.290035578148
              10 C      4.982206904028    3.061929073552   -0.687027018589
              11 C      6.111664618964    3.760913600984   -1.116183737285
              12 C      7.363889407479    3.150587927857   -1.169148076556
              13 N      7.622280339436    1.837639889609   -0.852096599918
              14 C      8.989116073111    1.732054641671   -0.819844917583
              15 C      9.717828075143    0.563285534608   -0.592701118226
              16 C      9.102256314003   -0.687120023633   -0.612611249989
              17 C      9.819147799788   -1.933052338958   -0.584393907076
              18 C      8.911181422376   -2.910488070100   -0.849413411197
              19 C      7.633164870984   -2.264356710565   -0.973071656365
              20 N      7.758757025108   -0.908886099171   -0.807777027953
              21 C      6.437251605571   -2.965425551272   -1.135964061007
              22 C      5.204984932641   -2.356458609917   -0.906200042525
              23 C      3.955828562154   -3.067258638336   -0.867073635275
              24 C      3.024333363512   -2.192010989369   -0.402064355210
              25 C      3.695317886476   -0.934315070486   -0.217520018744
              26 N      5.021890674104   -1.041147078546   -0.547697976503
              27 C      6.505074956762   -4.413730916175   -1.459746351545
              28 C      7.049683432102   -4.830529077275   -2.682755175037
              29 C      7.131193746201   -6.185818947238   -2.997023734487
              30 C      6.676878690510   -7.143646570871   -2.090302178195
              31 C      6.142683207969   -6.739253844835   -0.866603478176
              32 C      6.056817904963   -5.384227870801   -0.552617042177
              33 C     11.190099963777    0.670434092467   -0.427970421667
              34 C     11.719926242130    1.363871588523    0.669498491346
              35 C     13.098351003401    1.489527770862    0.830982740133
              36 C     13.967727676589    0.930860406183   -0.106040242178
              37 C     13.450340155809    0.245940041818   -1.205831722452
              38 C     12.072178937247    0.115709767476   -1.366152505200
              39 C      9.601968725365    2.987719693147   -1.157386003770
              40 C      8.590222268204    3.859771740212   -1.414177344512
              41 C      5.973074246799    5.208931525742   -1.416833626162
              42 C      5.154997466514    5.627437202497   -2.475745080878
              43 C      4.997700745056    6.983319962756   -2.756895545352
              44 C      5.650027182292    7.940491927870   -1.979584994811
              45 C      6.460507121194    7.534402427778   -0.919068801122
              46 C      6.621902861208    6.178798100042   -0.639401237577
              47 N      4.896478453349    1.707076425429   -0.491605758410
              48 H     -2.045775872637   -0.229134961904    1.885408210511
              49 H     -1.563667764801    0.975002456951   -0.243206240366
              50 H      0.771374330021    1.196255989597   -1.046911458244
              51 H      2.167083172518   -0.984560660638    2.394622904453
              52 H     -0.169935226287   -1.210855727872    3.201038914069
              53 H      3.581728534994    4.781011627669   -0.325053301108
              54 H     10.885424263519   -2.041517761017   -0.401367218502
              55 H      9.078446861468   -3.982911595021   -0.918859965627
              56 Ni     6.324864669817    0.398637564078   -0.674948769651
              57 H      3.815587897240   -4.108483406041   -1.146882275642
              58 H      1.964501285766   -2.366230376266   -0.231328545257
              59 H      7.405062575056   -4.080755091194   -3.393848466351
              60 H      7.552061093062   -6.494928523921   -3.956926517499
              61 H      6.742501847144   -8.206429271454   -2.335731819165
              62 H      5.794410544258   -7.484355254699   -0.147200267897
              63 H      5.651384139938   -5.072046925076    0.412666495596
              64 H     11.040937409245    1.802461975540    1.404963291640
              65 H     13.494793808102    2.027599185790    1.695508774944
              66 H     15.048550110970    1.032148611286    0.018915572701
              67 H     14.124247029051   -0.186062384921   -1.949692288588
              68 H     11.671660954008   -0.408580997806   -2.236876281601
              69 H     10.673351806714    3.162604446243   -1.224477416102
              70 H      8.663989734979    4.898505503662   -1.726688483711
              71 H      4.643481237640    4.878556021849   -3.085428538914
              72 H      4.361652955559    7.293223403613   -3.589637796034
              73 H      5.523951123907    9.003689145049   -2.198086033310
              74 H      6.966385279164    8.278481050222   -0.298977530515
              75 H      7.243874280925    5.864714006351    0.201942607274
              76 H      1.930803970884    2.841584534897    0.575957245868
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     64 
    Coordinates:
               0 C     -1.016022558325   -0.127863814948    1.533404287133
               1 C     -0.745903200262    0.548199175648    0.343304671635
               2 C      0.566536670512    0.678236050527   -0.106847916483
               3 C      1.628816477686    0.132498685323    0.627639370368
               4 C      1.346230270285   -0.551515287350    1.818576882685
               5 C      0.033688828284   -0.677536515946    2.269489844909
               6 C      3.032191183024    0.237300698645    0.151745091566
               7 C      3.627258306265    1.487059007709   -0.009755782848
               8 C      2.931994274897    2.732925258230    0.166505820834
               9 C      3.760849686371    3.709200835140   -0.291464202909
              10 C      4.981961358149    3.062250738290   -0.687637279649
              11 C      6.111662172155    3.761136408828   -1.116371942574
              12 C      7.363921099974    3.150957696837   -1.168533381736
              13 N      7.622113071316    1.837853037636   -0.851932887643
              14 C      8.988907039001    1.732175456722   -0.818923901292
              15 C      9.717622937669    0.563308520800   -0.592430210800
              16 C      9.102353431160   -0.687218425739   -0.613031976238
              17 C      9.819507565756   -1.933090783836   -0.585896559815
              18 C      8.911537782904   -2.910540773154   -0.850785840908
              19 C      7.633315077344   -2.264545840084   -0.973427407245
              20 N      7.758952084068   -0.909142488688   -0.807869143204
              21 C      6.437330152290   -2.965431398024   -1.135893865197
              22 C      5.205109848595   -2.356393958253   -0.905979107548
              23 C      3.955841532713   -3.067084336699   -0.866800894547
              24 C      3.024637994274   -2.191938517697   -0.401052995427
              25 C      3.695609987774   -0.934114586611   -0.217071669972
              26 N      5.022093861207   -1.041100693432   -0.547528890722
              27 C      6.504882935021   -4.413724462753   -1.459760231779
              28 C      7.048395133950   -4.830643272545   -2.683210568105
              29 C      7.129773900889   -6.185946627240   -2.997449569672
              30 C      6.676454087713   -7.143800835742   -2.090244679008
              31 C      6.143411180188   -6.739297262238   -0.866067393042
              32 C      6.057714101340   -5.384252569624   -0.552143764443
              33 C     11.190037900947    0.670281044493   -0.427937396862
              34 C     11.719923499355    1.362340612302    0.670362902525
              35 C     13.098388067811    1.487844960192    0.831745149341
              36 C     13.967560674238    0.930322847629   -0.106165928786
              37 C     13.450031508241    0.246670401056   -1.206681721220
              38 C     12.071832203706    0.116619879811   -1.366921069056
              39 C      9.602002111094    2.988157486487   -1.155118976999
              40 C      8.590451380316    3.860294345312   -1.412255297794
              41 C      5.973116267614    5.209206815996   -1.417087340022
              42 C      5.156285939493    5.627418386597   -2.477036783265
              43 C      4.998893504637    6.983298001457   -2.758341031173
              44 C      5.649929130384    7.940598562021   -1.980129744197
              45 C      6.459192655824    7.534727051893   -0.918591828222
              46 C      6.620683704520    6.179167345804   -0.638737222380
              47 N      4.896411679260    1.707552024064   -0.491545405642
              48 H     -2.045511265863   -0.229798881228    1.885210312373
              49 H     -1.563538543791    0.972292379290   -0.244625305575
              50 H      0.771800274972    1.194156464449   -1.047753344168
              51 H      2.167668994146   -0.982245959098    2.396386420315
              52 H     -0.169458571556   -1.208838895135    3.202494666666
              53 H      3.580496350294    4.781087630727   -0.327209282124
              54 H     10.885962688305   -2.041490743543   -0.403796406550
              55 H      9.079060900744   -3.982904770655   -0.920732154110
              56 Ni     6.324838069825    0.398774512982   -0.674696423292
              57 H      3.815228864352   -4.108209141581   -1.146790941311
              58 H      1.964917067113   -2.366324135583   -0.229764846046
              59 H      7.403085147727   -4.080953983600   -3.394747588697
              60 H      7.549791414420   -6.494985356023   -3.957749731042
              61 H      6.741945066240   -8.206591924321   -2.335660808605
              62 H      5.795885471526   -7.484298028138   -0.146193301719
              63 H      5.653104004148   -5.072042575449    0.413487238138
              64 H     11.040975546790    1.800049765633    1.406380870647
              65 H     13.495032896508    2.024826521605    1.696855920600
              66 H     15.048407482247    1.031441595746    0.018729252301
              67 H     14.123895431204   -0.184443476373   -1.951092632033
              68 H     11.670978048583   -0.406823757474   -2.238010164117
              69 H     10.673415458145    3.163169124468   -1.221358569132
              70 H      8.664686414156    4.899208024211   -1.724089174495
              71 H      4.645798516665    4.878413040670   -3.087424327431
              72 H      4.363760144519    7.293007692415   -3.591852833578
              73 H      5.523784338905    9.003774830988   -2.198706157139
              74 H      6.964124138014    8.278926073219   -0.297871160552
              75 H      7.241809198273    5.865288800168    0.203310577620
              76 H      1.930365715317    2.841896305236    0.574991730993
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     65 
    Coordinates:
               0 C     -1.015528508132   -0.128340338901    1.534072168714
               1 C     -0.745718517814    0.547236480201    0.343623776984
               2 C      0.566652004994    0.677491430530   -0.106649778388
               3 C      1.629138510907    0.132471720975    0.628060313925
               4 C      1.346889763899   -0.551068938808    1.819327041334
               5 C      0.034402196039   -0.677303326673    2.270375970935
               6 C      3.032478470644    0.237439931396    0.151921575692
               7 C      3.627194934673    1.487305600663   -0.009945006690
               8 C      2.931593414193    2.733112234176    0.165477197509
               9 C      3.760368796648    3.709338738675   -0.292756318058
              10 C      4.981697892100    3.062463079854   -0.688348230912
              11 C      6.111669115223    3.761304547734   -1.116440755767
              12 C      7.363966666646    3.151231768446   -1.167721596051
              13 N      7.621994836150    1.838005891411   -0.851372200447
              14 C      8.988809834003    1.732337510708   -0.817775844043
              15 C      9.717559247236    0.563357980602   -0.592032170824
              16 C      9.102450201852   -0.687272584447   -0.613200246359
              17 C      9.819688743780   -1.933152532967   -0.586453202251
              18 C      8.911706833921   -2.910596309921   -0.851350001772
              19 C      7.633469595582   -2.264617873911   -0.973715525678
              20 N      7.759072367977   -0.909277221687   -0.807790470263
              21 C      6.437444143437   -2.965368828070   -1.136010538027
              22 C      5.205297964634   -2.356272071403   -0.905975510209
              23 C      3.956038305317   -3.066942785745   -0.866659809493
              24 C      3.024895883617   -2.191754808452   -0.400850944623
              25 C      3.695938733494   -0.933955822576   -0.216843517082
              26 N      5.022440562008   -1.041017072828   -0.547306404239
              27 C      6.504746665869   -4.413654507900   -1.459973811121
              28 C      7.047908360277   -4.830688047126   -2.683525159237
              29 C      7.129024454923   -6.186013568747   -2.997760310974
              30 C      6.675761271952   -7.143802980690   -2.090452035094
              31 C      6.143000023256   -6.739172911614   -0.866183733244
              32 C      6.057579499375   -5.384107094898   -0.552293358357
              33 C     11.190066741089    0.670183627390   -0.427755388005
              34 C     11.720173943616    1.361475289224    0.670936598811
              35 C     13.098682351775    1.486813238121    0.832075033151
              36 C     13.967588178148    0.929926024089   -0.106467382453
              37 C     13.449807688332    0.247081903150   -1.207368160562
              38 C     12.071566162529    0.117191323848   -1.367386626210
              39 C      9.602024647814    2.988530813596   -1.153120295115
              40 C      8.590594355361    3.860731495041   -1.410395013968
              41 C      5.973172562961    5.209366062681   -1.417314286682
              42 C      5.157718493152    5.627227214436   -2.478482559247
              43 C      5.000262572689    6.983034638523   -2.760109459395
              44 C      5.649838253318    7.940594672817   -1.980980784334
              45 C      6.457645495124    7.535051031929   -0.918215747149
              46 C      6.619208410717    6.179561674283   -0.638036753804
              47 N      4.896370828588    1.707872225382   -0.491579966517
              48 H     -2.044965834549   -0.230455367495    1.885977610935
              49 H     -1.563558248792    0.970720647893   -0.244461691327
              50 H      0.771809310889    1.192993909170   -1.047806947806
              51 H      2.168504934767   -0.981276353267    2.397276126488
              52 H     -0.168548761236   -1.208195587527    3.203657437298
              53 H      3.579724386117    4.781165103128   -0.329083003160
              54 H     10.886183562791   -2.041550170274   -0.404616456932
              55 H      9.079351227552   -3.982932036814   -0.921446074059
              56 Ni     6.324860355256    0.398925387495   -0.674272353274
              57 H      3.815288266419   -4.108049355841   -1.146660579424
              58 H      1.965198979838   -2.366107721727   -0.229390373890
              59 H      7.402598271581   -4.081094109351   -3.395167917228
              60 H      7.548805109148   -6.495074577918   -3.958156946454
              61 H      6.741045540447   -8.206604511032   -2.335870893996
              62 H      5.795448881549   -7.484059658679   -0.146203106008
              63 H      5.653058339024   -5.071755919606    0.413336854775
              64 H     11.041360422461    1.798630040804    1.407402537896
              65 H     13.495626063205    2.023122804041    1.697465685056
              66 H     15.048475063763    1.030900186724    0.018202865402
              67 H     14.123579999417   -0.183435894826   -1.952206025544
              68 H     11.670356351544   -0.405536910131   -2.238735739005
              69 H     10.673461717315    3.163595847041   -1.218747627454
              70 H      8.665019476880    4.899770522269   -1.721770677511
              71 H      4.648400283211    4.877998909107   -3.089569228716
              72 H      4.366228089229    7.292484758015   -3.594552902385
              73 H      5.523651162193    9.003717221178   -2.199792298630
              74 H      6.961405105528    8.279476278522   -0.296814468554
              75 H      7.239242347993    5.865985222726    0.204928194592
              76 H      1.929834406125    2.842062832312    0.573641275009
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    77 
    Geometry Index:     66 
    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      3.956185324659   -3.066890850958   -0.866488210192
              24 C      3.025021293960   -2.191677563106   -0.400749376400
              25 C      3.696070865233   -0.933899860916   -0.216755700882
              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
