-------------------------------------------------------------
----------------------- !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:    -1152.9149392036
# -----------------------------------------------------------
$ DFT_Energy
   description: The DFT energy
   geom. index: 1
   prop. index: 1
   Number of Alpha Electrons                 36.0000158886 
   Number of Beta  Electrons                 36.0000158886 
   Total number of  Electrons                72.0000317772 
   Exchange energy                          -81.4012776895 
   Correlation energy                        -3.0603773444 
   Correlation energy NL                      0.0000000000 
   Exchange-Correlation energy              -84.4616550339 
   Embedding correction                       0.0000000000 
   Total DFT Energy (No VdW correction)   -1152.9149392036 
# -----------------------------------------------------------
$ Solvation_Details
   description: Details concerning solvation
   geom. index: 1
   prop. index: 1
     Epsilon:               80.4000000000
     Refrac:                 1.3300000000
     RSolv:                  1.3000000000
     Surface Type:                      2
     Number of Points:                774
     Surface Area:         575.0778196213
     Dielectric Energy:     -0.0682723095
# -----------------------------------------------------------
$ 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    18.1611    18.0000    -0.1611     3.0592     3.0592    -0.0000
  1   0     7.1492     7.0000    -0.1492     3.5294     3.5294    -0.0000
  2   0     0.7920     1.0000     0.2080     0.9448     0.9448    -0.0000
  3   0     0.7919     1.0000     0.2081     0.9446     0.9446    -0.0000
  4   0     0.8207     1.0000     0.1793     0.9919     0.9919    -0.0000
  5   0     7.1492     7.0000    -0.1492     3.5296     3.5296     0.0000
  6   0     0.7919     1.0000     0.2081     0.9446     0.9446     0.0000
  7   0     0.8206     1.0000     0.1794     0.9919     0.9919    -0.0000
  8   0     0.7919     1.0000     0.2081     0.9447     0.9447     0.0000
  9   0    17.3657    17.0000    -0.3657     1.0731     1.0731    -0.0000
 10   0    17.3657    17.0000    -0.3657     1.0732     1.0732    -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                0.615026
                0            78               5            7                0.615182
                0            78               9           17                0.893828
                0            78              10           17                0.893929
                1             7               2            1                0.934209
                1             7               3            1                0.934283
                1             7               4            1                0.920851
                1             7              10           17                0.113263
                5             7               6            1                0.934232
                5             7               7            1                0.920835
                5             7               8            1                0.934205
                5             7               9           17                0.113296
# -----------------------------------------------------------
$ VdW_Correction
   description: The Van der Waals Correction
   geom. index: 1
   prop. index: 1
        Van der Waals Correction:       -0.0157862368
# -----------------------------------------------------------
$ 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                           -1152.930725
# -----------------------------------------------------------
$ 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) :       15.3160746785
        Electronic Contribution:
                  0    
      0      13.404271
      1      17.367464
      2      -6.757501
        Nuclear Contribution:
                  0    
      0      -9.880936
      1     -12.814969
      2       4.977111
        Total Dipole moment:
                  0    
      0       3.523335
      1       4.552495
      2      -1.780389
# -----------------------------------------------------------
$ 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       0.000632   0.054047  -0.001008  -0.016928  -0.003946   0.036078
      1       0.003708   0.063810   0.005297   0.029429   0.011084  -0.017909
      2       0.001504  -0.028196   0.005970   0.043636   0.017110   0.024823
      3      -0.057507   0.070757   0.020741   0.037967   0.018017   0.008065
      4       0.115573   0.090063  -0.032371  -0.079013  -0.028993   0.195295
      5       0.172898  -0.054489  -0.061341  -0.112169  -0.047317  -0.124171
      6      -0.212234   0.098670   0.013412   0.179084   0.080266  -0.098342
      7      -0.004507   0.229511  -0.284404  -0.011363   0.004889   0.247590
      8       0.448319  -0.337567   0.440436  -0.280595  -0.129434  -0.201578
      9      -0.011300   0.114432  -0.127727  -0.023079  -0.010860  -0.093011
     10       0.449322  -0.200465   0.512993  -0.296574  -0.131239   0.240034
     11       0.214511  -0.035632  -0.140832  -0.159847  -0.069710  -0.189671
     12       0.002483   0.048414   0.182886   0.005786   0.005706   0.221829
     13      -0.003306   0.281952  -0.337279  -0.025333   0.001772   0.326247
     14      -0.003979   0.174144  -0.520564  -0.028761  -0.003866  -0.125341
     15       0.068445   0.055019   0.002466   0.057644  -0.005749  -0.230499
     16      -0.122371   0.109522   0.004141  -0.086016  -0.018489  -0.098422
     17      -0.191603   0.005698   0.003609  -0.135085  -0.023419  -0.024232
     18       0.208985  -0.002654  -0.005130  -0.342945   0.521318  -0.415315
     19      -0.046126   0.094075   0.002471  -0.021985   0.010157  -0.039155
     20      -0.369241   0.050655   0.008710  -0.128683  -0.232719  -0.075111
     21       0.044077   0.081236   0.005670   0.191923  -0.156906  -0.257302
     22      -0.074058   0.120630   0.001104  -0.322339   0.246425  -0.369928
     23      -0.121227  -0.058755  -0.005412  -0.521302   0.411175   0.043231
     24       0.006838   0.096986   0.008104   0.388476  -0.382357  -0.280159
     25      -0.346853   0.178789   0.011176   0.001639  -0.354036  -0.000385
     26      -0.241700   0.038063   0.007764   0.110650  -0.308173  -0.058266
     27       0.013332  -0.505128  -0.017693   0.029170   0.000329  -0.102090
     28      -0.055246  -0.057760   0.009276  -0.044911  -0.012398  -0.057993
     29      -0.085162  -0.121955   0.014267  -0.069189  -0.016592  -0.000999
     30      -0.022239   0.145598   0.011875   0.014853   0.014914   0.017667
     31       0.038253  -0.392255  -0.024601  -0.032612  -0.023522   0.106772
     32       0.086362   0.301194  -0.018344  -0.044566  -0.040155  -0.059715
                 12         13         14         15         16         17    
      0       0.015357  -0.125938  -0.111340   0.029814  -0.020730   0.001094
      1       0.021746   0.072021  -0.132979  -0.013752  -0.028352  -0.000467
      2      -0.009090  -0.091810   0.049547   0.019336   0.011610   0.000368
      3       0.050015  -0.036105  -0.013066  -0.346873   0.323358   0.017325
      4      -0.211751   0.022627  -0.016510  -0.097207   0.074914  -0.031616
      5       0.154476  -0.025615   0.005209  -0.055553   0.061053  -0.064768
      6       0.155000   0.041033  -0.040094  -0.389106   0.291582  -0.425284
      7      -0.269795  -0.007024   0.000580  -0.076265   0.086805  -0.039542
      8       0.241936   0.010819  -0.027215  -0.082878   0.041175   0.054790
      9       0.150883   0.038235  -0.044840  -0.387594   0.294998   0.413751
     10      -0.241221  -0.000269   0.004081  -0.077772   0.094576   0.166796
     11       0.221133   0.024636  -0.012321  -0.083974   0.045076   0.201513
     12      -0.160174  -0.140356   0.086925  -0.261514   0.376113  -0.110121
     13      -0.348765  -0.031839   0.043263  -0.051912   0.108758   0.067082
     14       0.145710  -0.023825   0.003591  -0.055479   0.055639   0.136017
     15      -0.242218  -0.036306  -0.009723  -0.036457  -0.057713  -0.035734
     16      -0.049367   0.019227  -0.014084   0.275116   0.290414   0.038366
     17      -0.051824  -0.022365   0.004232  -0.193639  -0.211276   0.059907
     18      -0.375056   0.024999   0.035537  -0.080707  -0.033495   0.004028
     19       0.001895  -0.019388  -0.033726   0.297712   0.275058   0.270044
     20      -0.105308   0.031724   0.021274  -0.224068  -0.195196  -0.361463
     21      -0.274776  -0.023289   0.012235  -0.051793  -0.043949   0.056412
     22      -0.272294   0.113066   0.096404   0.185071   0.334543  -0.019791
     23       0.034551  -0.072637  -0.057017  -0.138335  -0.234711  -0.202861
     24      -0.310339   0.021015   0.025654  -0.082494  -0.036121   0.144748
     25       0.027169  -0.030431  -0.030540   0.299929   0.282924  -0.474152
     26      -0.099191   0.016622   0.032577  -0.225015  -0.193210   0.184057
     27      -0.005775   0.101450  -0.054077   0.003145   0.008363  -0.001722
     28       0.017236  -0.564865   0.536004  -0.014964  -0.019300   0.001417
     29      -0.012590   0.408241  -0.372575   0.010910   0.015687   0.002233
     30       0.020360   0.621258   0.673614   0.019875  -0.023384   0.000599
     31      -0.002373   0.151327   0.205560   0.003949  -0.002647  -0.000673
     32       0.009579   0.116286   0.097309   0.004162  -0.006540  -0.002682
                 18         19         20         21         22         23    
      0       0.006484   0.000193  -0.003721   0.000148   0.000080  -0.000297
      1      -0.004320  -0.002715  -0.004742  -0.000092   0.000091   0.000290
      2       0.002144  -0.007072   0.001609   0.000117  -0.000050  -0.000296
      3      -0.026825  -0.013442   0.000100   0.082521  -0.070391  -0.001297
      4       0.081021   0.015807   0.071813   0.019177  -0.015199   0.045810
      5      -0.018297   0.073721  -0.047636   0.015639  -0.014207  -0.029845
      6       0.459889   0.359201   0.254527  -0.430488   0.370949  -0.210320
      7      -0.052202   0.052223  -0.060434   0.073849  -0.064244  -0.226119
      8       0.130907  -0.086510   0.152976  -0.016756   0.016683   0.534242
      9       0.060058  -0.460485   0.265946  -0.345698   0.298781  -0.000085
     10      -0.172505  -0.141679  -0.083231  -0.084409   0.070549  -0.622752
     11       0.030428  -0.224854   0.122434  -0.244807   0.210763  -0.038762
     12      -0.457511   0.220956  -0.494205  -0.379157   0.309703   0.245445
     13      -0.255638  -0.021129  -0.214364  -0.229126   0.189559   0.164308
     14      -0.101044  -0.131222  -0.030520   0.022166  -0.018974  -0.044898
     15      -0.078348   0.001384   0.080958   0.012425   0.016234  -0.020442
     16      -0.006920   0.042994   0.033661  -0.058103  -0.068431  -0.008346
     17      -0.007242   0.064278   0.011105   0.042504   0.050553  -0.002722
     18       0.183362  -0.087195  -0.204878  -0.103859  -0.127317   0.206245
     19      -0.099911   0.324983   0.187632   0.179085   0.214952   0.028681
     20       0.078789  -0.408404  -0.177221  -0.307066  -0.366762  -0.127210
     21       0.029403   0.045223  -0.021191   0.076782   0.089734  -0.038209
     22       0.422042  -0.229454  -0.481775   0.315220   0.359926  -0.094789
     23      -0.303002  -0.066508   0.292194  -0.181763  -0.206302   0.062205
     24       0.194769   0.054074  -0.182976  -0.172370  -0.207972   0.135923
     25      -0.201248  -0.385431   0.127500   0.309764   0.369513   0.180072
     26       0.190874   0.095104  -0.181273  -0.108449  -0.131693   0.111347
     27      -0.006127   0.000758  -0.000602  -0.000685   0.000866   0.000472
     28      -0.000861   0.002528  -0.000086  -0.000955  -0.000490   0.000098
     29      -0.000384   0.003596   0.000037   0.000347   0.000676   0.000176
     30      -0.001365  -0.000805  -0.000066   0.000876  -0.000775   0.000113
     31       0.005576   0.000564  -0.000572   0.000792   0.000612  -0.000273
     32      -0.002089   0.004182   0.000464  -0.000176  -0.000653   0.000193
                 24         25         26         27         28         29    
      0       0.000332   0.000031  -0.000105   0.000056  -0.000050  -0.000003
      1       0.000155  -0.000072   0.000194  -0.000044  -0.000036  -0.000008
      2       0.000021  -0.000111   0.000279   0.000048   0.000006   0.000005
      3      -0.000829   0.015284  -0.006846   0.020327  -0.034291   0.003587
      4       0.017861  -0.027809   0.012517  -0.001824   0.003454   0.064345
      5      -0.012046  -0.044014   0.019146   0.007961  -0.013692  -0.046305
      6      -0.082416   0.224953  -0.102141  -0.015879   0.026960  -0.041552
      7      -0.092076  -0.212228   0.092812  -0.224314   0.375732  -0.418956
      8       0.215302   0.303313  -0.131013  -0.112277   0.188493  -0.225742
      9      -0.000446  -0.262406   0.117453  -0.131000   0.219934  -0.291738
     10      -0.248425   0.256339  -0.116738  -0.004677   0.007526  -0.000312
     11      -0.015441  -0.199303   0.088898   0.218932  -0.366529   0.454332
     12       0.096271  -0.189011   0.084348  -0.141720   0.240864   0.286251
     13       0.066749   0.368780  -0.160544   0.252277  -0.428280  -0.470432
     14      -0.015596   0.548254  -0.240585  -0.218002   0.370170   0.412838
     15       0.050941  -0.007507  -0.016250   0.018805   0.011421  -0.001170
     16       0.019118   0.012445   0.028073  -0.023363  -0.013752  -0.000386
     17       0.006775   0.019115   0.043390   0.021799   0.012941  -0.000109
     18      -0.524157   0.179951   0.405150   0.065969   0.038528   0.000891
     19      -0.069988  -0.045775  -0.106218   0.354030   0.208464   0.005712
     20       0.314409   0.053186   0.126428   0.220042   0.129391   0.003391
     21       0.092512   0.083046   0.188362  -0.586593  -0.350046   0.012800
     22       0.240450  -0.163150  -0.365169  -0.010751  -0.006264   0.000014
     23      -0.146148  -0.241746  -0.546221  -0.196500  -0.117343   0.004413
     24      -0.337687  -0.152408  -0.351630   0.258022   0.151508   0.004287
     25      -0.449954   0.024531   0.054544  -0.009020  -0.005268  -0.000056
     26      -0.276163  -0.095652  -0.221293  -0.333196  -0.196122  -0.005919
     27      -0.000039   0.000143   0.000034   0.000015  -0.000109  -0.000088
     28      -0.000014  -0.000189  -0.000062   0.000140  -0.000013  -0.000094
     29      -0.000003  -0.000300  -0.000083  -0.000083  -0.000026   0.000032
     30      -0.000092  -0.000093  -0.000041  -0.000113   0.000101  -0.000023
     31       0.000284   0.000160   0.000052  -0.000110  -0.000041   0.000004
     32      -0.000200   0.000284   0.000107   0.000032   0.000060  -0.000012
                 30         31         32    
      0       0.000008   0.000005  -0.000006
      1       0.000006  -0.000010   0.000011
      2      -0.000001  -0.000014   0.000017
      3      -0.000169  -0.021655   0.002132
      4      -0.001143   0.045628  -0.004447
      5       0.000751   0.061913  -0.006095
      6       0.000884  -0.070720   0.007172
      7       0.008446  -0.648385   0.063488
      8       0.004609  -0.318428   0.031288
      9       0.005584   0.364234  -0.036257
     10      -0.000045   0.025575  -0.002485
     11      -0.008642  -0.568305   0.056064
     12      -0.003809   0.006760  -0.000571
     13       0.005992  -0.009660   0.000814
     14      -0.005310   0.028314  -0.002595
     15      -0.072679   0.002207   0.022525
     16      -0.031236  -0.004151  -0.041946
     17      -0.005076  -0.006338  -0.064193
     18       0.064819   0.011080   0.110900
     19       0.440628   0.058930   0.599288
     20       0.262247   0.033949   0.342872
     21       0.642953   0.000491   0.002308
     22      -0.004198  -0.000816  -0.008078
     23       0.225554  -0.001210  -0.012841
     24       0.298313  -0.041925  -0.425575
     25      -0.006568  -0.000808  -0.009551
     26      -0.415926   0.054883   0.559974
     27      -0.000010  -0.000006   0.000008
     28       0.000021   0.000004  -0.000013
     29      -0.000016   0.000012  -0.000020
     30       0.000066  -0.000010   0.000005
     31       0.000108   0.000015  -0.000012
     32      -0.000049   0.000022  -0.000015
# -----------------------------------------------------------
$ 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)    :      -1152.9307254405
        Translational Energy (Hartree) :          0.0014162714
        Rotational Energy (Hartree)    :          0.0014162714
        Vibrational Energy (Hartree)   :          0.0060947101
        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     125.618972
      7     136.866147
      8     146.239358
      9     158.784725
     10     164.160965
     11     185.435927
     12     201.095563
     13     309.205648
     14     317.699998
     15     475.521424
     16     483.845105
     17     746.518642
     18     750.676861
     19     752.787866
     20     770.315878
     21     1234.595798
     22     1240.442065
     23     1539.058177
     24     1543.164165
     25     1551.698109
     26     1556.984956
     27     3332.393555
     28     3333.166969
     29     3434.066953
     30     3434.605617
     31     3454.521135
     32     3455.159985
        Zero Point Energy (Hartree)    :          0.0793591277
        Inner Energy (Hartree)         :      -1152.8424390597
        Enthalpy (Hartree)             :      -1152.8414948507
        Electronic entropy             :          0.0000000000
        Rotational entropy             :          0.0137664143
        Vibrational entropy            :          0.0109283462
        Translational entropy          :          0.0137664143
        Entropy                        :          0.0451222097
        Gibbs Energy (Hartree)         :      -1152.8866170604
        Is Linear                      :                 false
# -------------------------------------------------------------
----------------------- !GEOMETRIES! ------------------------
# -------------------------------------------------------------
------------------------ !GEOMETRY! -------------------------
    Number of atoms:    11 
    Geometry Index:     1 
    Coordinates:
               0 Pt    -2.880096658987    0.137114526715    0.179582059407
               1 N     -0.902956544324    0.642539641370    0.527260361101
               2 H     -0.793047592942    1.558516477744    0.990730990692
               3 H     -0.335735881421    0.669676624548   -0.334983601611
               4 H     -0.479045533811   -0.067106001025    1.148698760929
               5 N     -3.179043845113    1.799737901883   -1.016538089024
               6 H     -3.029977942035    2.689801509296   -0.515079305802
               7 H     -4.155914974221    1.799799854688   -1.355920363718
               8 H     -2.566812808837    1.815404876632   -1.847613903879
               9 Cl    -2.494743260824   -1.736488007089    1.546478847438
              10 Cl    -5.128624957485   -0.398997404761   -0.246615755533
