-------------------------------------------------------------
----------------------- !PROPERTIES! ------------------------
-------------------------------------------------------------
# -----------------------------------------------------------
$ PAL_Flags
   description: The PAL Flags
   geom. index: 1
   prop. index: 1
        Diskflag:     2
# -----------------------------------------------------------
$ SCF_Energy
   description: The SCF energy
   geom. index: 1
   prop. index: 1
        SCF Energy:    -1152.9084888153
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                 36.0000178200 
   Number of Beta  Electrons                 36.0000178200 
   Total number of  Electrons                72.0000356400 
   Exchange energy                          -81.4011346869 
   Correlation energy                        -3.0605777352 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy              -84.4617124221 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -1152.9084888153 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 1
   prop. index: 1
     Epsilon:                9.0800000000
     Refrac:                 1.4240000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:                766
     Surface Area:         574.3274192764
     Dielectric Energy:     -0.0560466172
# -----------------------------------------------------------
$ Mayer_Pop
   description: The Mayer population analysis
   geom. index: 1
   prop. index: 1
     Number of atoms                     : 11
     Threshold for printing              : 0.1000000
     Number of bond orders printed       : 12
  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    18.1551    18.0000    -0.1551     3.0542     3.0542    -0.0000
  1   0     7.1509     7.0000    -0.1509     3.5191     3.5191    -0.0000
  2   0     0.7971     1.0000     0.2029     0.9460     0.9460    -0.0000
  3   0     0.7970     1.0000     0.2030     0.9459     0.9459    -0.0000
  4   0     0.8246     1.0000     0.1754     0.9978     0.9978    -0.0000
  5   0     7.1510     7.0000    -0.1510     3.5192     3.5192    -0.0000
  6   0     0.7969     1.0000     0.2031     0.9459     0.9459    -0.0000
  7   0     0.8246     1.0000     0.1754     0.9977     0.9977    -0.0000
  8   0     0.7970     1.0000     0.2030     0.9459     0.9459    -0.0000
  9   0    17.3528    17.0000    -0.3528     1.0916     1.0916    -0.0000
 10   0    17.3529    17.0000    -0.3529     1.0915     1.0915    -0.0000
      Bond orders larger than 0.1000000
           Atom A     A.N. of A          Atom B    A.N. of B              Bond order
                0            78               1            7                0.605217
                0            78               5            7                0.605279
                0            78               9           17                0.902516
                0            78              10           17                0.902563
                1             7               2            1                0.936159
                1             7               3            1                0.936212
                1             7               4            1                0.918366
                1             7              10           17                0.112826
                5             7               6            1                0.936180
                5             7               7            1                0.918390
                5             7               8            1                0.936163
                5             7               9           17                0.112851
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.0210354824
# -----------------------------------------------------------
$ Calculation_Info
   description: Details of the calculation
   geom. index: 1
   prop. index: 1
     Multiplicity:                          1
     Charge:                                0
     number of atoms:                       11
     number of electrons:                   0
     number of frozen core electrons:       1
     number of correlated electrons:        0
     number of basis functions:             126
     number of aux C basis functions:       0
     number of aux J basis functions:       355
     number of aux JK basis functions:      0
     number of aux CABS basis functions:    0
     Total Energy                           -1152.929524
# -----------------------------------------------------------
$ SCF_Electric_Properties
   description: The SCF Calculated Electric Properties
   geom. index: 1
   prop. index: 1
       Filename                          : orca_freq.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) :       14.5455332575
        Electronic Contribution:
                  0    
      0      13.269758
      1      17.192488
      2      -6.697689
        Nuclear Contribution:
                  0    
      0      -9.923584
      1     -12.868883
      2       5.007424
        Total Dipole moment:
                  0    
      0       3.346173
      1       4.323605
      2      -1.690265
# -----------------------------------------------------------
$ Hessian
   description: Details about the Hessian
   geom. index: 1
   prop. index: 1
Normal modes:
Number of Rows: 33 Number of Columns: 33
                  0          1          2          3          4          5    
      0       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      1       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      2       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      3       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      4       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      5       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      6       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      7       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      8       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
      9       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     10       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     11       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     12       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     13       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     14       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     15       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     16       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     17       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     18       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     19       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     20       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     21       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     22       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     23       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     24       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     25       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     26       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     27       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     28       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     29       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     30       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     31       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     32       0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
                  6          7          8          9         10         11    
      0       0.000237   0.066082  -0.013094  -0.005959  -0.004381   0.036485
      1       0.002757   0.080543   0.025395   0.009447   0.010012  -0.019023
      2       0.001032  -0.033428   0.037635   0.014419   0.015328   0.025514
      3      -0.061014   0.091854   0.045347   0.003095   0.013476   0.005426
      4       0.118444   0.074745  -0.084685  -0.010055  -0.023964   0.204893
      5       0.183433  -0.045564  -0.133536  -0.010048  -0.036268  -0.129957
      6      -0.223086   0.125641   0.123573   0.078520   0.088857  -0.104579
      7       0.023656   0.127926  -0.297952   0.195962   0.082187   0.260824
      8       0.407160  -0.156438   0.257025  -0.425991  -0.259791  -0.208533
      9       0.009781   0.108009  -0.132796   0.064579   0.015985  -0.099743
     10       0.396635  -0.042392   0.319288  -0.478193  -0.282581   0.257852
     11       0.238851  -0.037891  -0.243182   0.018806  -0.041521  -0.200280
     12      -0.020299   0.098625   0.184057  -0.117390  -0.043550   0.235029
     13       0.029814   0.157964  -0.352344   0.221424   0.090722   0.335800
     14       0.053829   0.039241  -0.535237   0.337709   0.134195  -0.130350
     15       0.067697   0.036313   0.037631   0.026133  -0.000271  -0.221978
     16      -0.124631   0.114905  -0.062274  -0.040505  -0.014435  -0.096326
     17      -0.193644  -0.013905  -0.096182  -0.063108  -0.019684  -0.021080
     18       0.241675  -0.027396  -0.099727  -0.287512   0.486325  -0.368807
     19      -0.043896   0.108139  -0.015800  -0.019123   0.019298  -0.040562
     20      -0.389476   0.016443  -0.141596  -0.012693  -0.219191  -0.081634
     21       0.033058   0.057718   0.088740   0.122212  -0.136016  -0.252139
     22      -0.057313   0.108791  -0.154161  -0.216186   0.234019  -0.342045
     23      -0.093008  -0.063298  -0.244823  -0.342343   0.374745   0.078050
     24      -0.016321   0.061373   0.164382   0.269616  -0.342039  -0.299166
     25      -0.376683   0.186861  -0.082719   0.081329  -0.336564  -0.022819
     26      -0.259572   0.005704  -0.006310   0.113654  -0.271291  -0.073852
     27       0.020559  -0.606325   0.008730   0.018806   0.004706  -0.104280
     28      -0.056807  -0.065436  -0.023486  -0.026636  -0.013440  -0.056894
     29      -0.087752  -0.148366  -0.034710  -0.041404  -0.019514  -0.001827
     30      -0.025211   0.179998   0.021209  -0.001258   0.012207   0.014356
     31       0.044872  -0.471108  -0.041597   0.000732  -0.020996   0.105914
     32       0.087308   0.361386  -0.055641  -0.000198  -0.034684  -0.061365
                 12         13         14         15         16         17    
      0       0.016022  -0.125025  -0.109937   0.029186  -0.021215   0.000532
      1       0.020868   0.070030  -0.133601  -0.014352  -0.027898  -0.000287
      2      -0.007848  -0.090056   0.050339   0.019523   0.011136  -0.000092
      3       0.049151  -0.038369  -0.006905  -0.339182   0.331771   0.018869
      4      -0.208181   0.031664  -0.026637  -0.096105   0.077763  -0.036648
      5       0.151049  -0.031872   0.013785  -0.053744   0.062446  -0.060146
      6       0.149806   0.035973  -0.030068  -0.387206   0.305525  -0.445337
      7      -0.261786   0.003936  -0.013395  -0.070972   0.089006  -0.023918
      8       0.226339  -0.001057  -0.010428  -0.085756   0.043607   0.031293
      9       0.145493   0.033458  -0.034527  -0.386307   0.306758   0.391471
     10      -0.249158   0.002499  -0.002761  -0.070843   0.094352   0.160740
     11       0.216307   0.017904  -0.001668  -0.087278   0.048078   0.195917
     12      -0.160349  -0.141531   0.083933  -0.236841   0.376588  -0.066533
     13      -0.330836  -0.015525   0.021894  -0.045278   0.107339   0.084295
     14       0.146907  -0.028485   0.010717  -0.052640   0.057953   0.136334
     15      -0.250819  -0.048979  -0.026224  -0.037470  -0.057550  -0.028089
     16      -0.054257   0.015889  -0.015450   0.281874   0.284224   0.041067
     17      -0.051926  -0.025588  -0.000227  -0.198534  -0.207138   0.062924
     18      -0.374065   0.009637   0.012018  -0.087663  -0.033487  -0.031373
     19      -0.003681  -0.020315  -0.031616   0.305576   0.269852   0.290578
     20      -0.110903   0.027090   0.014066  -0.231204  -0.191844  -0.386476
     21      -0.282157  -0.038511  -0.009408  -0.050929  -0.044711   0.053370
     22      -0.275417   0.106230   0.080690   0.181643   0.325675  -0.067511
     23       0.051509  -0.078169  -0.056165  -0.136154  -0.228920  -0.175680
     24      -0.332451   0.010158   0.005610  -0.088761  -0.036181   0.141910
     25       0.012298  -0.029426  -0.026987   0.307891   0.276650  -0.466220
     26      -0.107397   0.013461   0.024685  -0.232294  -0.189830   0.173821
     27       0.000092   0.098533  -0.054007   0.004569   0.008056  -0.001179
     28       0.014173  -0.561915   0.543410  -0.014448  -0.019608   0.001564
     29      -0.009224   0.404644  -0.377059   0.011092   0.015724   0.002413
     30       0.015693   0.626544   0.671272   0.018829  -0.024519   0.000658
     31       0.006198   0.156423   0.207601   0.002739  -0.002953  -0.001102
     32       0.001227   0.115019   0.095232   0.004614  -0.006730  -0.002300
                 18         19         20         21         22         23    
      0       0.006037  -0.003169  -0.003553   0.000229   0.000101  -0.000362
      1      -0.005200  -0.000487  -0.004605  -0.000132   0.000098   0.000264
      2      -0.001313  -0.007421   0.001803   0.000169  -0.000040  -0.000304
      3      -0.030134   0.000013  -0.000099   0.083079  -0.069525   0.001047
      4       0.076512  -0.018158   0.071800   0.017878  -0.013716   0.041851
      5       0.014045   0.077573  -0.049018   0.016781  -0.014949  -0.028381
      6       0.548000   0.155826   0.249315  -0.430168   0.362941  -0.198548
      7      -0.036663   0.069160  -0.068811   0.081950  -0.070143  -0.215138
      8       0.086749  -0.129444   0.157534  -0.022526   0.021992   0.495190
      9      -0.143608  -0.460073   0.272591  -0.346819   0.293755  -0.019051
     10      -0.202980  -0.049913  -0.088996  -0.074680   0.060175  -0.565756
     11      -0.069741  -0.233422   0.131318  -0.250887   0.211674  -0.046092
     12      -0.310434   0.402486  -0.510962  -0.391340   0.311602   0.220958
     13      -0.222217   0.077276  -0.205559  -0.224864   0.181778   0.157484
     14      -0.147865  -0.076608  -0.036597   0.014203  -0.012229  -0.020338
     15      -0.069904   0.042685   0.079512   0.013313   0.017901  -0.028672
     16       0.016868   0.038217   0.031648  -0.056715  -0.068483  -0.011678
     17       0.026169   0.056578   0.008581   0.041873   0.051083  -0.002269
     18       0.115237  -0.181910  -0.206326  -0.109308  -0.137823   0.293675
     19       0.080801   0.313679   0.170158   0.171503   0.210874   0.043183
     20      -0.141865  -0.377479  -0.162008  -0.300053  -0.366858  -0.180613
     21       0.039115   0.032305  -0.008080   0.066338   0.079656  -0.045730
     22       0.259204  -0.405401  -0.465004   0.316967   0.369156  -0.139928
     23      -0.310251   0.107073   0.296240  -0.185907  -0.214789   0.076647
     24       0.217081  -0.053801  -0.190189  -0.175818  -0.217750   0.180795
     25      -0.376679  -0.211410   0.135301   0.298762   0.364782   0.258129
     26       0.222859  -0.017841  -0.181243  -0.106622  -0.133077   0.146154
     27      -0.005198   0.003590  -0.000683  -0.000743   0.000904   0.000490
     28       0.000660   0.002596  -0.000161  -0.000931  -0.000456   0.000075
     29       0.001523   0.003424  -0.000116   0.000331   0.000645   0.000147
     30      -0.001732  -0.000033   0.000048   0.000839  -0.000749   0.000133
     31       0.005237  -0.001968  -0.000504   0.000805   0.000645  -0.000310
     32       0.000050   0.005100   0.000333  -0.000219  -0.000678   0.000247
                 24         25         26         27         28         29    
      0       0.000282   0.000029  -0.000092  -0.000058   0.000058  -0.000002
      1       0.000187  -0.000056   0.000187   0.000051   0.000035  -0.000006
      2      -0.000033  -0.000070   0.000266  -0.000052  -0.000003   0.000004
      3       0.000262   0.014616  -0.008310  -0.017583   0.034491   0.008207
      4       0.024973  -0.028054   0.016004   0.004450  -0.009212   0.063318
      5      -0.017404  -0.041316   0.022982  -0.008912   0.017802  -0.042111
      6      -0.119055   0.209457  -0.120955   0.014442  -0.028517  -0.048760
      7      -0.132645  -0.201290   0.112546   0.182785  -0.355589  -0.451885
      8       0.302955   0.272810  -0.151134   0.093704  -0.182800  -0.247944
      9      -0.012127  -0.239201   0.136778   0.108195  -0.211183  -0.304395
     10      -0.343382   0.269852  -0.155323   0.002952  -0.005411   0.001868
     11      -0.028051  -0.188141   0.107125  -0.177069   0.344448   0.464457
     12       0.132027  -0.187058   0.106062   0.127985  -0.253344   0.242469
     13       0.096802   0.347397  -0.193374  -0.245563   0.485196  -0.426062
     14      -0.009895   0.526048  -0.294559   0.208023  -0.411185   0.367191
     15       0.046959  -0.008131  -0.013875  -0.025045  -0.013018  -0.014474
     16       0.018037   0.015543   0.027507   0.021162   0.010652  -0.006954
     17       0.003736   0.023555   0.041832  -0.022521  -0.011473  -0.000325
     18      -0.487972   0.210581   0.371671  -0.059899  -0.029941   0.013250
     19      -0.070128  -0.051134  -0.093161  -0.339332  -0.171276   0.095628
     20       0.294621   0.066136   0.122512  -0.207554  -0.104572   0.055904
     21       0.073195   0.102301   0.181458   0.652035   0.333991   0.124184
     22       0.231299  -0.195321  -0.342786   0.025907   0.013073   0.001795
     23      -0.119525  -0.297657  -0.526695   0.207404   0.106355   0.041534
     24      -0.295748  -0.192663  -0.347515  -0.242303  -0.121947   0.064635
     25      -0.424037   0.016595   0.029092   0.007909   0.003929  -0.001071
     26      -0.238707  -0.117624  -0.212875   0.321190   0.162149  -0.092385
     27       0.000050   0.000132   0.000009  -0.000022   0.000137  -0.000098
     28       0.000007  -0.000239  -0.000017  -0.000143   0.000045  -0.000091
     29       0.000022  -0.000345  -0.000027   0.000085   0.000013   0.000027
     30      -0.000078  -0.000108  -0.000048   0.000109  -0.000099  -0.000015
     31       0.000225   0.000197   0.000079   0.000134   0.000048   0.000023
     32      -0.000167   0.000308   0.000128  -0.000050  -0.000062  -0.000023
                 30         31         32    
      0       0.000007   0.000000  -0.000007
      1       0.000007  -0.000001   0.000013
      2      -0.000002  -0.000001   0.000020
      3      -0.001855  -0.016447   0.014379
      4      -0.013395   0.033654  -0.029403
      5       0.008875   0.047569  -0.041580
      6       0.010332  -0.058057   0.050935
      7       0.096440  -0.481427   0.420929
      8       0.052938  -0.243340   0.212853
      9       0.064947   0.284824  -0.249344
     10      -0.000435   0.016559  -0.014455
     11      -0.099240  -0.432304   0.378118
     12      -0.050160   0.001264  -0.001072
     13       0.087892  -0.001592   0.001344
     14      -0.075785   0.016267  -0.014145
     15      -0.068724   0.014506   0.016555
     16      -0.033562  -0.028012  -0.032009
     17      -0.001273  -0.042553  -0.048612
     18       0.063754   0.069227   0.079047
     19       0.459675   0.401269   0.459017
     20       0.269211   0.224883   0.257070
     21       0.577369   0.004114   0.004679
     22       0.007936  -0.005356  -0.006121
     23       0.193457  -0.007664  -0.008752
     24       0.310473  -0.274345  -0.313460
     25      -0.005626  -0.007658  -0.008859
     26      -0.443304   0.372568   0.425906
     27       0.000010  -0.000001   0.000009
     28       0.000043  -0.000002  -0.000013
     29      -0.000024  -0.000001  -0.000022
     30       0.000065  -0.000003   0.000009
     31       0.000109   0.000004  -0.000016
     32      -0.000049   0.000005  -0.000023
# -----------------------------------------------------------
$ THERMOCHEMISTRY_Energies
   description: The Thermochemistry energies
   geom. index: 1
   prop. index: 1
        Temperature (Kelvin)           :        298.1500000000
        Pressure (atm)                 :          1.0000000000
        Total Mass (AMU)               :        300.0580000000
        Spin Degeneracy                :          1.0000000000
        Electronic Energy (Hartree)    :      -1152.9295242977
        Translational Energy (Hartree) :          0.0014162714
        Rotational Energy (Hartree)    :          0.0014162714
        Vibrational Energy (Hartree)   :          0.0060586159
        Number of frequencies          :     33      
        Scaling Factor for frequencies :          1.0000000000
        Vibrational frequencies        :     
                  0    
      0       0.000000
      1       0.000000
      2       0.000000
      3       0.000000
      4       0.000000
      5       0.000000
      6     124.979830
      7     139.181634
      8     157.497098
      9     160.088848
     10     164.094903
     11     191.666887
     12     201.691623
     13     314.048760
     14     322.918308
     15     472.346732
     16     480.304918
     17     739.831651
     18     747.629925
     19     748.731348
     20     768.533762
     21     1225.947581
     22     1232.161685
     23     1538.647568
     24     1542.890623
     25     1555.545214
     26     1560.432889
     27     3326.458901
     28     3327.187491
     29     3429.871125
     30     3430.419207
     31     3458.791039
     32     3459.080148
        Zero Point Energy (Hartree)    :          0.0793280288
        Inner Energy (Hartree)         :      -1152.8413051102
        Enthalpy (Hartree)             :      -1152.8403609011
        Electronic entropy             :          0.0000000000
        Rotational entropy             :          0.0137612624
        Vibrational entropy            :          0.0108168168
        Translational entropy          :          0.0137612624
        Entropy                        :          0.0450055283
        Gibbs Energy (Hartree)         :      -1152.8853664294
        Is Linear                      :                 false
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    11 
    Geometry Index:     1 
    Coordinates:
               0 Pt    -2.872307986594    0.147213480727    0.175460347497
               1 N     -0.889899576578    0.636423353677    0.536370826870
               2 H     -0.770265210670    1.545344800688    1.010389803649
               3 H     -0.311743658046    0.657529732965   -0.318321613739
               4 H     -0.492490566750   -0.089596172442    1.157848697289
               5 N     -3.191906741324    1.806614418615   -1.025846792511
               6 H     -3.053419689579    2.702034754657   -0.531674803720
               7 H     -4.175120177409    1.781341918928   -1.348121849274
               8 H     -2.593362751096    1.825039789740   -1.866357771500
               9 Cl    -2.480971425197   -1.718997656629    1.539698199533
              10 Cl    -5.115512216756   -0.381948420925   -0.253445044096
