24_1
                    3D
 Structure written by MMmdl.
 48 52  0  0  1  0            999 V2000
    6.0528    8.9969    7.2798 N   0  0  0  0  0  0
    6.2205    9.9659    6.3620 C   0  0  0  0  0  0
    5.4308   10.2161    5.2001 C   0  0  0  0  0  0
    4.3530    9.2782    5.0211 C   0  0  0  0  0  0
    4.1950    8.2832    5.9465 N   0  0  0  0  0  0
    5.0174    8.2056    6.9882 C   0  0  0  0  0  0
    6.0532   11.3773    4.5536 C   0  0  0  0  0  0
    7.1754   11.7302    5.3688 C   0  0  0  0  0  0
    7.2425   10.8702    6.4457 N   0  0  0  0  0  0
    8.0452   12.7838    5.0813 C   0  0  0  0  0  0
    7.7801   13.5161    3.9318 C   0  0  0  0  0  0
    6.6883   13.2294    3.1021 C   0  0  0  0  0  0
    5.8317   12.1762    3.4139 C   0  0  0  0  0  0
    8.8464   14.8574    3.5040 Cl  0  0  0  0  0  0
    3.4319    9.2316    4.0272 N   0  0  0  0  0  0
    3.2234   10.1982    2.9439 C   0  0  2  0  0  0
    1.7167   10.0618    2.6391 C   0  0  1  0  0  0
    1.3295   10.6724    1.2847 C   0  0  0  0  0  0
    2.3098   10.3243    0.1602 C   0  0  0  0  0  0
    3.6844   10.6712    0.5644 N   0  0  0  0  0  0
    4.0816    9.8433    1.7113 C   0  0  0  0  0  0
    4.6299   10.5690   -0.5487 C   0  0  0  0  0  0
    5.8237   11.5291   -0.3312 C   0  0  0  0  0  0
    6.7867   11.4523   -1.4307 C   0  0  0  0  0  0
    7.5350   11.3781   -2.3162 N   0  0  0  0  0  0
    1.4806    8.5535    2.8258 C   0  0  0  0  0  0
    2.3532    8.2070    4.0427 C   0  0  0  0  0  0
    4.8201    7.3935    7.6874 H   0  0  0  0  0  0
    7.9278   10.8918    7.1976 H   0  0  0  0  0  0
    8.8863   13.0132    5.7270 H   0  0  0  0  0  0
    6.5048   13.8331    2.2194 H   0  0  0  0  0  0
    4.9981   12.0176    2.7475 H   0  0  0  0  0  0
    3.4393   11.2075    3.2935 H   0  0  0  0  0  0
    1.1685   10.5893    3.4300 H   0  0  0  0  0  0
    1.3023   11.7644    1.3864 H   0  0  0  0  0  0
    0.3187   10.3511    1.0063 H   0  0  0  0  0  0
    2.0511   10.8957   -0.7380 H   0  0  0  0  0  0
    2.2347    9.2534   -0.1071 H   0  0  0  0  0  0
    3.9746    8.7656    1.4866 H   0  0  0  0  0  0
    5.1392    9.9994    1.9430 H   0  0  0  0  0  0
    4.1195   10.8631   -1.4711 H   0  0  0  0  0  0
    4.9953    9.5386   -0.6992 H   0  0  0  0  0  0
    6.3544   11.3008    0.6004 H   0  0  0  0  0  0
    5.4518   12.5587   -0.2574 H   0  0  0  0  0  0
    1.8012    7.9898    1.9433 H   0  0  0  0  0  0
    0.4279    8.3168    3.0017 H   0  0  0  0  0  0
    1.7900    8.2883    4.9789 H   0  0  0  0  0  0
    2.7753    7.1993    4.0027 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4 15  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 28  1  0  0  0
  7 13  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 31  1  0  0  0
 12 13  1  0  0  0
 13 32  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 33  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 34  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 36  1  0  0  0
 18 35  1  0  0  0
 18 19  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 40  1  0  0  0
 21 39  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 22 23  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 23 24  1  0  0  0
 24 25  3  0  0  0
 26 46  1  0  0  0
 26 45  1  0  0  0
 26 27  1  0  0  0
 27 48  1  0  0  0
 27 47  1  0  0  0
M  END
> <s_m_entry_id>
201

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani_QM

> <s_m_Source_File>
Tauto_PIT0202047_RS_QMStage2-out.mae

> <i_m_Source_File_Index>
1

> <r_m_Shape_Sim>
0.731890361826366

> <r_ff_Potential_Energy-OPLS3e>
20.8740467697206

> <r_ff_RMS_Derivative-OPLS3e>
0.0459433420617653

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylONFtDSDJdW0NIMl1bQ0BIXShbQ0BIXTQ1KVtDSDJdW0NIMl1OKFtDSDJdNSlbQ0gyXVtDSDJdQyNO

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.6692

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.6692

> <r_epik_State_Penalty>
  1.1671

> <r_epik_Charging_Adjusted_Penalty>
1.16712218385111

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
35.896178

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202047-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
1_1_2_2_1_1

> <s_j_original_title>
PIT0202047_RS

> <s_j_jname>
PIT0202047_RS_1_2_2_water_1_M06-2X_cc-pVTZ-f_isomer1

> <r_NDDO_NDDO_Heat_of_Formation>
102.426370483576

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
3.08267877995441

> <r_NDDO_Dipole_X>
-2.17284381043217

> <r_NDDO_Dipole_Y>
1.47192681104961

> <r_NDDO_Dipole_Z>
1.61712389715853

> <r_NDDO_HOMO_Energy>
-8.84170609662728

> <r_NDDO_LUMO_Energy>
-0.88576707443335

> <r_mmod_Potential_Energy-OPLS-2005>
-209.099624633789

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0451240204274654

> <i_mmod_Times_Found-OPLS-2005>
108

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
0.414627075195312

> <i_mmod_Conformation-OPLS-2005>
2

> <i_m_Spin_multiplicity>
1

> <s_j_Task>
Single Point

> <s_j_Jaguar_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_1_2_2_water_1_M06-2X_cc-pVTZ-f_isomer1.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_1_2_2_water_1_M06-2X_cc-pVTZ-f_isomer1.01.in

> <s_j_Jaguar_restart_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_1_2_2_water_1_M06-2X_cc-pVTZ-f_isomer1.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_1_2_2_water_1_M06-2X_cc-pVTZ-f_isomer1.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_1_2_2_water_1_M06-2X_cc-pVTZ-f_isomer1.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_1_2_2_water_1_M06-2X_cc-pVTZ-f_isomer1.mae

> <s_j_QM_Method>
DFT(m06-2x)/SOLV

> <s_j_QM_Basis>
cc-pvtz(-f)

> <i_j_Number_of_canonical_orbitals>
800

> <i_j_Geometry_convergence_category>
3

> <r_j_Gas_Phase_Energy>
-1563.41298549134

> <r_j_Solution_Phase_Energy>
-1563.44663676905

> <r_j_Solvation_Energy_(kcal/mol)>
-21.1164954398177

> <r_j_HOMO>
-0.264403685703305

> <r_j_LUMO>
-0.0244078399327722

> <r_user_Boltzmann_Population>
15.6335866049551

> <i_j_TautomerStage_index>
1

> <r_j_multistage_ediff>
0

> <i_j_SemiEmpStage1_index>
1

> <i_j_ConformerStage_index>
2

> <i_j_SemiEmpStage2_index>
2

> <r_j_Final_Energy>
-1563.44663676905

> <i_j_QMStage1_index>
1

> <i_j_QMStage2_index>
1

> <s_m_subgroup_title>
24_QMStage2-out

> <s_m_subgroupid>
Tauto_PIT0202047_RS_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
24_2
                    3D
 Structure written by MMmdl.
 48 52  0  0  1  0            999 V2000
    4.1725   13.4957    4.7476 N   0  0  0  0  0  0
    5.2373   12.7629    5.1193 C   0  0  0  0  0  0
    5.5621   11.4356    4.7120 C   0  0  0  0  0  0
    4.6630   10.8878    3.7356 C   0  0  0  0  0  0
    3.5381   11.6004    3.4219 N   0  0  0  0  0  0
    3.3636   12.8178    3.9255 C   0  0  0  0  0  0
    6.7620   11.0770    5.4712 C   0  0  0  0  0  0
    7.0998   12.2308    6.2449 C   0  0  0  0  0  0
    6.1746   13.2277    6.0010 N   0  0  0  0  0  0
    8.1887   12.2835    7.1166 C   0  0  0  0  0  0
    8.9534   11.1295    7.2260 C   0  0  0  0  0  0
    8.6522    9.9599    6.5163 C   0  0  0  0  0  0
    7.5624    9.9340    5.6506 C   0  0  0  0  0  0
   10.3464   11.1275    8.3146 Cl  0  0  0  0  0  0
    4.7977    9.7282    3.0475 N   0  0  0  0  0  0
    3.7937    9.2840    2.0527 C   0  0  2  0  0  0
    4.1484    7.7993    1.8462 C   0  0  1  0  0  0
    3.5412    7.2173    0.5611 C   0  0  0  0  0  0
    3.6655    8.1517   -0.6468 C   0  0  0  0  0  0
    3.1114    9.4760   -0.3170 N   0  0  0  0  0  0
    3.9166   10.0926    0.7457 C   0  0  0  0  0  0
    3.0191   10.3336   -1.4987 C   0  0  0  0  0  0
    2.0322   11.5012   -1.2579 C   0  0  0  0  0  0
    1.8774   12.3255   -2.4571 C   0  0  0  0  0  0
    1.7720   12.9675   -3.4196 N   0  0  0  0  0  0
    5.6828    7.8103    1.9547 C   0  0  0  0  0  0
    5.9314    8.7868    3.1152 C   0  0  0  0  0  0
    2.4494   13.3274    3.6227 H   0  0  0  0  0  0
    6.1369   14.1399    6.4499 H   0  0  0  0  0  0
    8.4168   13.1782    7.6861 H   0  0  0  0  0  0
    9.2636    9.0732    6.6473 H   0  0  0  0  0  0
    7.3513    9.0053    5.1434 H   0  0  0  0  0  0
    2.7851    9.4098    2.4528 H   0  0  0  0  0  0
    3.7568    7.2350    2.7024 H   0  0  0  0  0  0
    2.4750    7.0259    0.7336 H   0  0  0  0  0  0
    4.0066    6.2509    0.3325 H   0  0  0  0  0  0
    3.1060    7.7332   -1.4909 H   0  0  0  0  0  0
    4.7211    8.2327   -0.9702 H   0  0  0  0  0  0
    4.9804   10.1652    0.4487 H   0  0  0  0  0  0
    3.5721   11.1086    0.9428 H   0  0  0  0  0  0
    2.6462    9.7325   -2.3346 H   0  0  0  0  0  0
    4.0017   10.7365   -1.8048 H   0  0  0  0  0  0
    2.3728   12.1555   -0.4470 H   0  0  0  0  0  0
    1.0521   11.1035   -0.9682 H   0  0  0  0  0  0
    6.1452    8.1788    1.0328 H   0  0  0  0  0  0
    6.0983    6.8207    2.1628 H   0  0  0  0  0  0
    5.9060    8.2444    4.0671 H   0  0  0  0  0  0
    6.8829    9.3167    3.0267 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4 15  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 28  1  0  0  0
  7 13  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 31  1  0  0  0
 12 13  1  0  0  0
 13 32  1  0  0  0
 15 27  1  0  0  0
 15 16  1  0  0  0
 16 33  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 34  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 36  1  0  0  0
 18 35  1  0  0  0
 18 19  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 40  1  0  0  0
 21 39  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 22 23  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 23 24  1  0  0  0
 24 25  3  0  0  0
 26 46  1  0  0  0
 26 45  1  0  0  0
 26 27  1  0  0  0
 27 48  1  0  0  0
 27 47  1  0  0  0
M  END
> <s_m_entry_id>
202

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani_QM

> <s_m_Source_File>
Tauto_PIT0202047_RS_QMStage2-out.mae

> <i_m_Source_File_Index>
2

> <r_m_Shape_Sim>
0.731890361826366

> <r_ff_Potential_Energy-OPLS3e>
20.8740467697206

> <r_ff_RMS_Derivative-OPLS3e>
0.0459433420617653

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylONFtDSDJdW0NIMl1bQ0BIXShbQ0BIXTQ1KVtDSDJdW0NIMl1OKFtDSDJdNSlbQ0gyXVtDSDJdQyNO

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.6692

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.6692

> <r_epik_State_Penalty>
  1.1671

> <r_epik_Charging_Adjusted_Penalty>
1.16712218385111

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
35.896178

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202047-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
1_1_7_6_5_2

> <s_j_original_title>
PIT0202047_RS

> <s_j_jname>
PIT0202047_RS_5_2_2_water_1_M06-2X_cc-pVTZ-f_isomer5

> <r_NDDO_NDDO_Heat_of_Formation>
104.252689949702

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
2.7957299501217

> <r_NDDO_Dipole_X>
-0.640833304553037

> <r_NDDO_Dipole_Y>
-1.41477677247829

> <r_NDDO_Dipole_Z>
2.32461724028688

> <r_NDDO_HOMO_Energy>
-9.00256050093848

> <r_NDDO_LUMO_Energy>
-0.987204963286058

> <r_mmod_Potential_Energy-OPLS-2005>
-199.742141723633

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0269434954971075

> <i_mmod_Times_Found-OPLS-2005>
16

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
9.77210998535156

> <i_mmod_Conformation-OPLS-2005>
7

> <i_m_Spin_multiplicity>
1

> <s_j_Task>
Single Point

> <s_j_Jaguar_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_5_2_2_water_1_M06-2X_cc-pVTZ-f_isomer5.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_5_2_2_water_1_M06-2X_cc-pVTZ-f_isomer5.01.in

> <s_j_Jaguar_restart_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_5_2_2_water_1_M06-2X_cc-pVTZ-f_isomer5.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_5_2_2_water_1_M06-2X_cc-pVTZ-f_isomer5.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_5_2_2_water_1_M06-2X_cc-pVTZ-f_isomer5.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_5_2_2_water_1_M06-2X_cc-pVTZ-f_isomer5.mae

> <s_j_QM_Method>
DFT(m06-2x)/SOLV

> <s_j_QM_Basis>
cc-pvtz(-f)

> <i_j_Number_of_canonical_orbitals>
800

> <i_j_Geometry_convergence_category>
1

> <r_j_Gas_Phase_Energy>
-1563.4116403102

> <r_j_Solution_Phase_Energy>
-1563.44641772267

> <r_j_Solvation_Energy_(kcal/mol)>
-21.8231556651794

> <r_j_HOMO>
-0.262092937769969

> <r_j_LUMO>
-0.0226898627196096

> <r_user_Boltzmann_Population>
12.3964906753407

> <i_j_TautomerStage_index>
1

> <r_j_multistage_ediff>
0.137453678646125

> <i_j_SemiEmpStage1_index>
1

> <i_j_ConformerStage_index>
7

> <i_j_SemiEmpStage2_index>
6

> <r_j_Final_Energy>
-1563.44641772267

> <i_j_QMStage1_index>
5

> <i_j_QMStage2_index>
2

> <s_m_subgroup_title>
24_QMStage2-out

> <s_m_subgroupid>
Tauto_PIT0202047_RS_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
24_3
                    3D
 Structure written by MMmdl.
 48 52  0  0  1  0            999 V2000
    3.2146   12.9548    4.8888 N   0  0  0  0  0  0
    4.4420   12.5970    5.3064 C   0  0  0  0  0  0
    5.2162   11.4820    4.8696 C   0  0  0  0  0  0
    4.6093   10.7307    3.8066 C   0  0  0  0  0  0
    3.3284   11.0442    3.4447 N   0  0  0  0  0  0
    2.7265   12.0986    3.9844 C   0  0  0  0  0  0
    6.4256   11.5001    5.6961 C   0  0  0  0  0  0
    6.3133   12.6503    6.5378 C   0  0  0  0  0  0
    5.1178   13.2902    6.2737 N   0  0  0  0  0  0
    7.2759   13.0108    7.4829 C   0  0  0  0  0  0
    8.3794   12.1752    7.5962 C   0  0  0  0  0  0
    8.5269   11.0177    6.8210 C   0  0  0  0  0  0
    7.5543   10.6817    5.8837 C   0  0  0  0  0  0
    9.6349   12.5729    8.7757 Cl  0  0  0  0  0  0
    5.1654    9.7317    3.0782 N   0  0  0  0  0  0
    4.4249    9.0387    1.9974 C   0  0  2  0  0  0
    5.2777    7.7778    1.7528 C   0  0  1  0  0  0
    4.9795    7.1056    0.4047 C   0  0  0  0  0  0
    4.8327    8.1048   -0.7467 C   0  0  0  0  0  0
    3.8346    9.1305   -0.3988 N   0  0  0  0  0  0
    4.3187    9.9233    0.7376 C   0  0  0  0  0  0
    3.4825    9.9755   -1.5397 C   0  0  0  0  0  0
    2.4656    9.2557   -2.4592 C   0  0  0  0  0  0
    2.0825   10.0957   -3.5949 C   0  0  0  0  0  0
    1.7949   10.7815   -4.4875 N   0  0  0  0  0  0
    6.7080    8.2995    1.9712 C   0  0  0  0  0  0
    6.5461    9.2241    3.1876 C   0  0  0  0  0  0
    1.7115   12.2910    3.6386 H   0  0  0  0  0  0
    4.7641   14.1259    6.7338 H   0  0  0  0  0  0
    7.1603   13.8933    8.1029 H   0  0  0  0  0  0
    9.3943   10.3802    6.9568 H   0  0  0  0  0  0
    7.6954    9.7691    5.3258 H   0  0  0  0  0  0
    3.4171    8.7865    2.3346 H   0  0  0  0  0  0
    5.0579    7.0614    2.5548 H   0  0  0  0  0  0
    4.0404    6.5454    0.4905 H   0  0  0  0  0  0
    5.7655    6.3783    0.1679 H   0  0  0  0  0  0
    4.5130    7.5701   -1.6469 H   0  0  0  0  0  0
    5.8056    8.5753   -0.9876 H   0  0  0  0  0  0
    5.3025   10.3837    0.5254 H   0  0  0  0  0  0
    3.6184   10.7361    0.9409 H   0  0  0  0  0  0
    4.3674   10.2777   -2.1277 H   0  0  0  0  0  0
    3.0197   10.8947   -1.1666 H   0  0  0  0  0  0
    1.5668    9.0008   -1.8848 H   0  0  0  0  0  0
    2.8763    8.3196   -2.8562 H   0  0  0  0  0  0
    7.0636    8.8629    1.1018 H   0  0  0  0  0  0
    7.4258    7.4974    2.1645 H   0  0  0  0  0  0
    6.6542    8.6427    4.1106 H   0  0  0  0  0  0
    7.2643   10.0477    3.1921 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4 15  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 28  1  0  0  0
  7 13  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 31  1  0  0  0
 12 13  1  0  0  0
 13 32  1  0  0  0
 15 27  1  0  0  0
 15 16  1  0  0  0
 16 33  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 34  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 36  1  0  0  0
 18 35  1  0  0  0
 18 19  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 40  1  0  0  0
 21 39  1  0  0  0
 22 42  1  0  0  0
 22 41  1  0  0  0
 22 23  1  0  0  0
 23 44  1  0  0  0
 23 43  1  0  0  0
 23 24  1  0  0  0
 24 25  3  0  0  0
 26 46  1  0  0  0
 26 45  1  0  0  0
 26 27  1  0  0  0
 27 48  1  0  0  0
 27 47  1  0  0  0
M  END
> <s_m_entry_id>
203

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani_QM

> <s_m_Source_File>
Tauto_PIT0202047_RS_QMStage2-out.mae

> <i_m_Source_File_Index>
3

> <r_m_Shape_Sim>
0.731890361826366

> <r_ff_Potential_Energy-OPLS3e>
20.8740467697206

> <r_ff_RMS_Derivative-OPLS3e>
0.0459433420617653

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylONFtDSDJdW0NIMl1bQ0BIXShbQ0BIXTQ1KVtDSDJdW0NIMl1OKFtDSDJdNSlbQ0gyXVtDSDJdQyNO

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.6692

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.6692

> <r_epik_State_Penalty>
  1.1671

> <r_epik_Charging_Adjusted_Penalty>
1.16712218385111

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
35.896178

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202047-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
1_1_6_10_6_3

> <s_j_original_title>
PIT0202047_RS

> <s_j_jname>
PIT0202047_RS_6_2_2_water_1_M06-2X_cc-pVTZ-f_isomer6

> <r_NDDO_NDDO_Heat_of_Formation>
107.240919324729

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
3.35727087943472

> <r_NDDO_Dipole_X>
2.37643233990449

> <r_NDDO_Dipole_Y>
-1.78873210473475

> <r_NDDO_Dipole_Z>
1.55700820461796

> <r_NDDO_HOMO_Energy>
-8.81876871241481

> <r_NDDO_LUMO_Energy>
-0.981033343021998

> <r_mmod_Potential_Energy-OPLS-2005>
-199.906967163086

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0313825160264969

> <i_mmod_Times_Found-OPLS-2005>
5

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
9.60728454589844

> <i_mmod_Conformation-OPLS-2005>
6

> <i_m_Spin_multiplicity>
1

> <s_j_Task>
Single Point

> <s_j_Jaguar_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_6_2_2_water_1_M06-2X_cc-pVTZ-f_isomer6.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_6_2_2_water_1_M06-2X_cc-pVTZ-f_isomer6.01.in

> <s_j_Jaguar_restart_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_6_2_2_water_1_M06-2X_cc-pVTZ-f_isomer6.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_6_2_2_water_1_M06-2X_cc-pVTZ-f_isomer6.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_6_2_2_water_1_M06-2X_cc-pVTZ-f_isomer6.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_6_2_2_water_1_M06-2X_cc-pVTZ-f_isomer6.mae

> <s_j_QM_Method>
DFT(m06-2x)/SOLV

> <s_j_QM_Basis>
cc-pvtz(-f)

> <i_j_Number_of_canonical_orbitals>
800

> <i_j_Geometry_convergence_category>
1

> <r_j_Gas_Phase_Energy>
-1563.41100131328

> <r_j_Solution_Phase_Energy>
-1563.44630389385

> <r_j_Solvation_Energy_(kcal/mol)>
-22.1527036234188

> <r_j_HOMO>
-0.26189747516254

> <r_j_LUMO>
-0.0224718849463471

> <r_user_Boltzmann_Population>
10.9884962473159

> <i_j_TautomerStage_index>
1

> <r_j_multistage_ediff>
0.208882341627032

> <i_j_SemiEmpStage1_index>
1

> <i_j_ConformerStage_index>
6

> <i_j_SemiEmpStage2_index>
10

> <r_j_Final_Energy>
-1563.44630389385

> <i_j_QMStage1_index>
6

> <i_j_QMStage2_index>
3

> <s_m_subgroup_title>
24_QMStage2-out

> <s_m_subgroupid>
Tauto_PIT0202047_RS_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
24_4
                    3D
 Structure written by MMmdl.
 48 52  0  0  1  0            999 V2000
    8.5120   10.8329    3.6938 N   0  0  0  0  0  0
    7.6184   11.2587    4.6043 C   0  0  0  0  0  0
    6.2345   11.5359    4.3996 C   0  0  0  0  0  0
    5.7714   11.2410    3.0726 C   0  0  0  0  0  0
    6.6952   10.8805    2.1307 N   0  0  0  0  0  0
    7.9645   10.7038    2.4801 C   0  0  0  0  0  0
    5.7444   12.0410    5.6851 C   0  0  0  0  0  0
    6.8578   11.9897    6.5810 C   0  0  0  0  0  0
    7.9619   11.5066    5.9053 N   0  0  0  0  0  0
    6.7962   12.3989    7.9144 C   0  0  0  0  0  0
    5.5767   12.8936    8.3582 C   0  0  0  0  0  0
    4.4605   12.9958    7.5176 C   0  0  0  0  0  0
    4.5468   12.5780    6.1922 C   0  0  0  0  0  0
    5.4310   13.4314   10.0354 Cl  0  0  0  0  0  0
    4.4940   11.2614    2.6180 N   0  0  0  0  0  0
    4.1541   10.9176    1.2175 C   0  0  2  0  0  0
    2.7155   11.4490    1.0732 C   0  0  1  0  0  0
    1.9784   10.8475   -0.1330 C   0  0  0  0  0  0
    2.2023    9.3399   -0.2940 C   0  0  0  0  0  0
    3.6452    9.0453   -0.3150 N   0  0  0  0  0  0
    4.2335    9.3955    0.9848 C   0  0  0  0  0  0
    3.9101    7.6534   -0.6813 C   0  0  0  0  0  0
    5.3691    7.4777   -1.1688 C   0  0  0  0  0  0
    5.6241    6.1070   -1.6157 C   0  0  0  0  0  0
    5.8073    5.0133   -1.9629 N   0  0  0  0  0  0
    2.1211   11.1748    2.4654 C   0  0  0  0  0  0
    3.2796   11.5408    3.4078 C   0  0  0  0  0  0
    8.6392   10.4102    1.6767 H   0  0  0  0  0  0
    8.9013   11.3979    6.2807 H   0  0  0  0  0  0
    7.6623   12.3409    8.5651 H   0  0  0  0  0  0
    3.5312   13.4071    7.8977 H   0  0  0  0  0  0
    3.6693   12.6964    5.5755 H   0  0  0  0  0  0
    4.8427   11.4149    0.5310 H   0  0  0  0  0  0
    2.7685   12.5373    0.9405 H   0  0  0  0  0  0
    2.3363   11.3427   -1.0439 H   0  0  0  0  0  0
    0.9045   11.0566   -0.0563 H   0  0  0  0  0  0
    1.7576    9.0045   -1.2376 H   0  0  0  0  0  0
    1.6951    8.7813    0.5159 H   0  0  0  0  0  0
    3.7235    8.8622    1.8095 H   0  0  0  0  0  0
    5.2835    9.1019    1.0187 H   0  0  0  0  0  0
    3.2376    7.3770   -1.5000 H   0  0  0  0  0  0
    3.7105    6.9526    0.1496 H   0  0  0  0  0  0
    6.0886    7.7071   -0.3744 H   0  0  0  0  0  0
    5.5664    8.1660   -1.9997 H   0  0  0  0  0  0
    1.8474   10.1206    2.5808 H   0  0  0  0  0  0
    1.2291   11.7741    2.6690 H   0  0  0  0  0  0
    3.2369   12.6079    3.6545 H   0  0  0  0  0  0
    3.2730   10.9561    4.3309 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4 15  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 28  1  0  0  0
  7 13  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 31  1  0  0  0
 12 13  1  0  0  0
 13 32  1  0  0  0
 15 27  1  0  0  0
 15 16  1  0  0  0
 16 33  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 34  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 36  1  0  0  0
 18 35  1  0  0  0
 18 19  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 40  1  0  0  0
 21 39  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 22 23  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 23 24  1  0  0  0
 24 25  3  0  0  0
 26 46  1  0  0  0
 26 45  1  0  0  0
 26 27  1  0  0  0
 27 48  1  0  0  0
 27 47  1  0  0  0
M  END
> <s_m_entry_id>
204

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani_QM

> <s_m_Source_File>
Tauto_PIT0202047_RS_QMStage2-out.mae

> <i_m_Source_File_Index>
4

> <r_m_Shape_Sim>
0.731890361826366

> <r_ff_Potential_Energy-OPLS3e>
20.8740467697206

> <r_ff_RMS_Derivative-OPLS3e>
0.0459433420617653

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylONFtDSDJdW0NIMl1bQ0BIXShbQ0BIXTQ1KVtDSDJdW0NIMl1OKFtDSDJdNSlbQ0gyXVtDSDJdQyNO

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.6692

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.6692

> <r_epik_State_Penalty>
  1.1671

> <r_epik_Charging_Adjusted_Penalty>
1.16712218385111

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
35.896178

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202047-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
1_1_10_7_4_4

> <s_j_original_title>
PIT0202047_RS

> <s_j_jname>
PIT0202047_RS_4_2_2_water_1_M06-2X_cc-pVTZ-f_isomer4

> <r_NDDO_NDDO_Heat_of_Formation>
105.561044380971

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
4.40103735751522

> <r_NDDO_Dipole_X>
-2.87761124066034

> <r_NDDO_Dipole_Y>
2.62885320676879

> <r_NDDO_Dipole_Z>
2.0439212771365

> <r_NDDO_HOMO_Energy>
-8.52461013651627

> <r_NDDO_LUMO_Energy>
-0.706905283657433

> <r_mmod_Potential_Energy-OPLS-2005>
-198.835845947266

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0496922060847282

> <i_mmod_Times_Found-OPLS-2005>
16

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
10.6784057617188

> <i_mmod_Conformation-OPLS-2005>
10

> <i_m_Spin_multiplicity>
1

> <s_j_Task>
Single Point

> <s_j_Jaguar_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_4_2_2_water_1_M06-2X_cc-pVTZ-f_isomer4.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_4_2_2_water_1_M06-2X_cc-pVTZ-f_isomer4.01.in

> <s_j_Jaguar_restart_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_4_2_2_water_1_M06-2X_cc-pVTZ-f_isomer4.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_4_2_2_water_1_M06-2X_cc-pVTZ-f_isomer4.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_4_2_2_water_1_M06-2X_cc-pVTZ-f_isomer4.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_4_2_2_water_1_M06-2X_cc-pVTZ-f_isomer4.mae

> <s_j_QM_Method>
DFT(m06-2x)/SOLV

> <s_j_QM_Basis>
cc-pvtz(-f)

> <i_j_Number_of_canonical_orbitals>
800

> <i_j_Geometry_convergence_category>
0

> <r_j_Gas_Phase_Energy>
-1563.4116038256

> <r_j_Solution_Phase_Energy>
-1563.44630137255

> <r_j_Solvation_Energy_(kcal/mol)>
-21.773039296279

> <r_j_HOMO>
-0.262141151820353

> <r_j_LUMO>
-0.022790224040371

> <r_user_Boltzmann_Population>
10.9591906735821

> <i_j_TautomerStage_index>
1

> <r_j_multistage_ediff>
0.210464481380768

> <i_j_SemiEmpStage1_index>
1

> <i_j_ConformerStage_index>
10

> <i_j_SemiEmpStage2_index>
7

> <r_j_Final_Energy>
-1563.44630137255

> <i_j_QMStage1_index>
4

> <i_j_QMStage2_index>
4

> <s_m_subgroup_title>
24_QMStage2-out

> <s_m_subgroupid>
Tauto_PIT0202047_RS_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
24_5
                    3D
 Structure written by MMmdl.
 48 52  0  0  1  0            999 V2000
    3.1329   13.0096    4.4554 N   0  0  0  0  0  0
    4.3495   12.7283    4.9557 C   0  0  0  0  0  0
    5.1290   11.5551    4.7341 C   0  0  0  0  0  0
    4.5447   10.6336    3.8009 C   0  0  0  0  0  0
    3.2750   10.8831    3.3570 N   0  0  0  0  0  0
    2.6640   12.0131    3.6963 C   0  0  0  0  0  0
    6.3226   11.7175    5.5669 C   0  0  0  0  0  0
    6.1973   12.9958    6.1943 C   0  0  0  0  0  0
    5.0097   13.5807    5.7985 N   0  0  0  0  0  0
    7.1430   13.5161    7.0799 C   0  0  0  0  0  0
    8.2423   12.7140    7.3568 C   0  0  0  0  0  0
    8.4014   11.4394    6.7974 C   0  0  0  0  0  0
    7.4454   10.9445    5.9148 C   0  0  0  0  0  0
    9.4774   13.3121    8.4712 Cl  0  0  0  0  0  0
    5.1106    9.5231    3.2677 N   0  0  0  0  0  0
    4.4090    8.6958    2.2587 C   0  0  2  0  0  0
    5.2333    7.3956    2.2434 C   0  0  1  0  0  0
    4.9734    6.5491    0.9878 C   0  0  0  0  0  0
    4.9158    7.3740   -0.3029 C   0  0  0  0  0  0
    3.9449    8.4732   -0.1602 N   0  0  0  0  0  0
    4.4064    9.3957    0.8853 C   0  0  0  0  0  0
    3.7177    9.1566   -1.4341 C   0  0  0  0  0  0
    2.4230   10.0041   -1.3895 C   0  0  0  0  0  0
    2.1383   10.6170   -2.6875 C   0  0  0  0  0  0
    1.9300   11.0987   -3.7241 N   0  0  0  0  0  0
    6.6664    7.9107    2.4586 C   0  0  0  0  0  0
    6.4794    9.0238    3.5043 C   0  0  0  0  0  0
    1.6577   12.1430    3.2991 H   0  0  0  0  0  0
    4.6401   14.4737    6.1165 H   0  0  0  0  0  0
    7.0175   14.4931    7.5343 H   0  0  0  0  0  0
    9.2651   10.8364    7.0580 H   0  0  0  0  0  0
    7.5934    9.9486    5.5267 H   0  0  0  0  0  0
    3.3767    8.5192    2.5681 H   0  0  0  0  0  0
    4.9521    6.8048    3.1247 H   0  0  0  0  0  0
    4.0110    6.0364    1.1063 H   0  0  0  0  0  0
    5.7407    5.7710    0.8952 H   0  0  0  0  0  0
    4.6038    6.7298   -1.1326 H   0  0  0  0  0  0
    5.9193    7.7642   -0.5608 H   0  0  0  0  0  0
    5.4192    9.7811    0.6594 H   0  0  0  0  0  0
    3.7447   10.2600    0.9509 H   0  0  0  0  0  0
    3.6076    8.3983   -2.2165 H   0  0  0  0  0  0
    4.5689    9.7991   -1.7254 H   0  0  0  0  0  0
    2.4953   10.8123   -0.6524 H   0  0  0  0  0  0
    1.5759    9.3705   -1.1000 H   0  0  0  0  0  0
    7.0860    8.3193    1.5330 H   0  0  0  0  0  0
    7.3454    7.1309    2.8148 H   0  0  0  0  0  0
    6.5503    8.6066    4.5149 H   0  0  0  0  0  0
    7.2118    9.8274    3.3934 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4 15  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 28  1  0  0  0
  7 13  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 31  1  0  0  0
 12 13  1  0  0  0
 13 32  1  0  0  0
 15 27  1  0  0  0
 15 16  1  0  0  0
 16 33  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 34  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 36  1  0  0  0
 18 35  1  0  0  0
 18 19  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 40  1  0  0  0
 21 39  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 22 23  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 23 24  1  0  0  0
 24 25  3  0  0  0
 26 46  1  0  0  0
 26 45  1  0  0  0
 26 27  1  0  0  0
 27 48  1  0  0  0
 27 47  1  0  0  0
M  END
> <s_m_entry_id>
205

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani_QM

> <s_m_Source_File>
Tauto_PIT0202047_RS_QMStage2-out.mae

> <i_m_Source_File_Index>
5

> <r_m_Shape_Sim>
0.731890361826366

> <r_ff_Potential_Energy-OPLS3e>
20.8740467697206

> <r_ff_RMS_Derivative-OPLS3e>
0.0459433420617653

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylONFtDSDJdW0NIMl1bQ0BIXShbQ0BIXTQ1KVtDSDJdW0NIMl1OKFtDSDJdNSlbQ0gyXVtDSDJdQyNO

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.6692

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.6692

> <r_epik_State_Penalty>
  1.1671

> <r_epik_Charging_Adjusted_Penalty>
1.16712218385111

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
35.896178

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202047-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
1_1_5_4_7_5

> <s_j_original_title>
PIT0202047_RS

> <s_j_jname>
PIT0202047_RS_7_2_2_water_1_M06-2X_cc-pVTZ-f_isomer7

> <r_NDDO_NDDO_Heat_of_Formation>
102.568259750653

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
4.09346640912447

> <r_NDDO_Dipole_X>
1.33300057772838

> <r_NDDO_Dipole_Y>
-1.53192880324683

> <r_NDDO_Dipole_Z>
3.55426094205095

> <r_NDDO_HOMO_Energy>
-8.9104926740968

> <r_NDDO_LUMO_Energy>
-0.90942922057581

> <r_mmod_Potential_Energy-OPLS-2005>
-200.06657409668

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0422602035105228

> <i_mmod_Times_Found-OPLS-2005>
24

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
9.44767761230469

> <i_mmod_Conformation-OPLS-2005>
5

> <i_m_Spin_multiplicity>
1

> <s_j_Task>
Single Point

> <s_j_Jaguar_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_7_2_2_water_1_M06-2X_cc-pVTZ-f_isomer7.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_7_2_2_water_1_M06-2X_cc-pVTZ-f_isomer7.01.in

> <s_j_Jaguar_restart_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_7_2_2_water_1_M06-2X_cc-pVTZ-f_isomer7.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_7_2_2_water_1_M06-2X_cc-pVTZ-f_isomer7.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_7_2_2_water_1_M06-2X_cc-pVTZ-f_isomer7.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_7_2_2_water_1_M06-2X_cc-pVTZ-f_isomer7.mae

> <s_j_QM_Method>
DFT(m06-2x)/SOLV

> <s_j_QM_Basis>
cc-pvtz(-f)

> <i_j_Number_of_canonical_orbitals>
800

> <i_j_Geometry_convergence_category>
0

> <r_j_Gas_Phase_Energy>
-1563.41143853388

> <r_j_Solution_Phase_Energy>
-1563.44624833531

> <r_j_Solvation_Energy_(kcal/mol)>
-21.8434800446558

> <r_j_HOMO>
-0.262049634286101

> <r_j_LUMO>
-0.0227202282765754

> <r_user_Boltzmann_Population>
10.3605236969036

> <i_j_TautomerStage_index>
1

> <r_j_multistage_ediff>
0.243745851912536

> <i_j_SemiEmpStage1_index>
1

> <i_j_ConformerStage_index>
5

> <i_j_SemiEmpStage2_index>
4

> <r_j_Final_Energy>
-1563.44624833531

> <i_j_QMStage1_index>
7

> <i_j_QMStage2_index>
5

> <s_m_subgroup_title>
24_QMStage2-out

> <s_m_subgroupid>
Tauto_PIT0202047_RS_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
24_6
                    3D
 Structure written by MMmdl.
 48 52  0  0  1  0            999 V2000
    3.6683   13.3814    4.2012 N   0  0  0  0  0  0
    4.7559   12.8530    4.7903 C   0  0  0  0  0  0
    5.2800   11.5376    4.6228 C   0  0  0  0  0  0
    4.5866   10.7537    3.6397 C   0  0  0  0  0  0
    3.4327   11.2604    3.1076 N   0  0  0  0  0  0
    3.0534   12.4983    3.4067 C   0  0  0  0  0  0
    6.4115   11.4477    5.5474 C   0  0  0  0  0  0
    6.5171   12.7298    6.1705 C   0  0  0  0  0  0
    5.5157   13.5513    5.6892 N   0  0  0  0  0  0
    7.4813   13.0424    7.1308 C   0  0  0  0  0  0
    8.3552   12.0240    7.4879 C   0  0  0  0  0  0
    8.2761   10.7387    6.9365 C   0  0  0  0  0  0
    7.3072   10.4531    5.9790 C   0  0  0  0  0  0
    9.6002   12.3527    8.6997 Cl  0  0  0  0  0  0
    4.9492    9.5476    3.1379 N   0  0  0  0  0  0
    4.1552    8.8647    2.0896 C   0  0  2  0  0  0
    4.7219    7.4321    2.1048 C   0  0  1  0  0  0
    4.3804    6.6438    0.8307 C   0  0  0  0  0  0
    4.5424    7.4621   -0.4552 C   0  0  0  0  0  0
    3.7795    8.7174   -0.3502 N   0  0  0  0  0  0
    4.3494    9.5461    0.7203 C   0  0  0  0  0  0
    3.7275    9.4334   -1.6252 C   0  0  0  0  0  0
    2.5629   10.4534   -1.6355 C   0  0  0  0  0  0
    2.4644   11.1415   -2.9226 C   0  0  0  0  0  0
    2.4060   11.6772   -3.9518 N   0  0  0  0  0  0
    6.2123    7.6692    2.4047 C   0  0  0  0  0  0
    6.1716    8.7863    3.4597 C   0  0  0  0  0  0
    2.1295   12.8345    2.9374 H   0  0  0  0  0  0
    5.3372   14.5137    5.9670 H   0  0  0  0  0  0
    7.5359   14.0279    7.5810 H   0  0  0  0  0  0
    8.9641    9.9653    7.2615 H   0  0  0  0  0  0
    7.2634    9.4441    5.5986 H   0  0  0  0  0  0
    3.0938    8.8857    2.3467 H   0  0  0  0  0  0
    4.2886    6.9055    2.9649 H   0  0  0  0  0  0
    3.3359    6.3146    0.8931 H   0  0  0  0  0  0
    4.9978    5.7392    0.7753 H   0  0  0  0  0  0
    4.1619    6.8849   -1.3054 H   0  0  0  0  0  0
    5.6120    7.6637   -0.6575 H   0  0  0  0  0  0
    5.4255    9.7376    0.5464 H   0  0  0  0  0  0
    3.8557   10.5179    0.7522 H   0  0  0  0  0  0
    3.5583    8.7062   -2.4259 H   0  0  0  0  0  0
    4.6758    9.9518   -1.8559 H   0  0  0  0  0  0
    2.6921   11.2177   -0.8607 H   0  0  0  0  0  0
    1.6172    9.9369   -1.4320 H   0  0  0  0  0  0
    6.7506    8.0009    1.5105 H   0  0  0  0  0  0
    6.7145    6.7741    2.7826 H   0  0  0  0  0  0
    6.0814    8.3476    4.4605 H   0  0  0  0  0  0
    7.0519    9.4322    3.4268 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4 15  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 28  1  0  0  0
  7 13  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 31  1  0  0  0
 12 13  1  0  0  0
 13 32  1  0  0  0
 15 27  1  0  0  0
 15 16  1  0  0  0
 16 33  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 34  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 36  1  0  0  0
 18 35  1  0  0  0
 18 19  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 40  1  0  0  0
 21 39  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 22 23  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 23 24  1  0  0  0
 24 25  3  0  0  0
 26 46  1  0  0  0
 26 45  1  0  0  0
 26 27  1  0  0  0
 27 48  1  0  0  0
 27 47  1  0  0  0
M  END
> <s_m_entry_id>
206

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani_QM

> <s_m_Source_File>
Tauto_PIT0202047_RS_QMStage2-out.mae

> <i_m_Source_File_Index>
6

> <r_m_Shape_Sim>
0.731890361826366

> <r_ff_Potential_Energy-OPLS3e>
20.8740467697206

> <r_ff_RMS_Derivative-OPLS3e>
0.0459433420617653

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylONFtDSDJdW0NIMl1bQ0BIXShbQ0BIXTQ1KVtDSDJdW0NIMl1OKFtDSDJdNSlbQ0gyXVtDSDJdQyNO

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.6692

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.6692

> <r_epik_State_Penalty>
  1.1671

> <r_epik_Charging_Adjusted_Penalty>
1.16712218385111

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
35.896178

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202047-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
1_1_8_9_8_6

> <s_j_original_title>
PIT0202047_RS

> <s_j_jname>
PIT0202047_RS_8_2_2_water_1_M06-2X_cc-pVTZ-f_isomer8

> <r_NDDO_NDDO_Heat_of_Formation>
107.209307276731

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
3.339848003872

> <r_NDDO_Dipole_X>
1.81835090096769

> <r_NDDO_Dipole_Y>
-1.7299068335651

> <r_NDDO_Dipole_Z>
2.2035441990354

> <r_NDDO_HOMO_Energy>
-8.83825509096741

> <r_NDDO_LUMO_Energy>
-1.00396388645182

> <r_mmod_Potential_Energy-OPLS-2005>
-199.597869873047

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0459887683391571

> <i_mmod_Times_Found-OPLS-2005>
12

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
9.9163818359375

> <i_mmod_Conformation-OPLS-2005>
8

> <i_m_Spin_multiplicity>
1

> <s_j_Task>
Single Point

> <s_j_Jaguar_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_8_2_2_water_1_M06-2X_cc-pVTZ-f_isomer8.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_8_2_2_water_1_M06-2X_cc-pVTZ-f_isomer8.01.in

> <s_j_Jaguar_restart_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_8_2_2_water_1_M06-2X_cc-pVTZ-f_isomer8.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_8_2_2_water_1_M06-2X_cc-pVTZ-f_isomer8.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_8_2_2_water_1_M06-2X_cc-pVTZ-f_isomer8.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_8_2_2_water_1_M06-2X_cc-pVTZ-f_isomer8.mae

> <s_j_QM_Method>
DFT(m06-2x)/SOLV

> <s_j_QM_Basis>
cc-pvtz(-f)

> <i_j_Number_of_canonical_orbitals>
800

> <i_j_Geometry_convergence_category>
3

> <r_j_Gas_Phase_Energy>
-1563.4114951444

> <r_j_Solution_Phase_Energy>
-1563.44618533131

> <r_j_Solvation_Energy_(kcal/mol)>
-21.7684208013715

> <r_j_HOMO>
-0.262046127227592

> <r_j_LUMO>
-0.0226370033429626

> <r_user_Boltzmann_Population>
9.69170733252852

> <i_j_TautomerStage_index>
1

> <r_j_multistage_ediff>
0.283281458774582

> <i_j_SemiEmpStage1_index>
1

> <i_j_ConformerStage_index>
8

> <i_j_SemiEmpStage2_index>
9

> <r_j_Final_Energy>
-1563.44618533131

> <i_j_QMStage1_index>
8

> <i_j_QMStage2_index>
6

> <s_m_subgroup_title>
24_QMStage2-out

> <s_m_subgroupid>
Tauto_PIT0202047_RS_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
24_7
                    3D
 Structure written by MMmdl.
 48 52  0  0  1  0            999 V2000
    8.4277   10.1180    4.5526 N   0  0  0  0  0  0
    7.5029   10.8287    5.2225 C   0  0  0  0  0  0
    6.2893   11.3740    4.7104 C   0  0  0  0  0  0
    6.0317   11.0370    3.3383 C   0  0  0  0  0  0
    7.0088   10.3850    2.6386 N   0  0  0  0  0  0
    8.1094    9.9769    3.2609 C   0  0  0  0  0  0
    5.6980   12.1219    5.8225 C   0  0  0  0  0  0
    6.5758   11.9364    6.9355 C   0  0  0  0  0  0
    7.6410   11.1470    6.5464 N   0  0  0  0  0  0
    6.3606   12.5074    8.1913 C   0  0  0  0  0  0
    5.2321   13.3056    8.3261 C   0  0  0  0  0  0
    4.3522   13.5467    7.2628 C   0  0  0  0  0  0
    4.5876   12.9633    6.0209 C   0  0  0  0  0  0
    4.9023   14.0626    9.8892 Cl  0  0  0  0  0  0
    4.9018   11.2740    2.6278 N   0  0  0  0  0  0
    4.7689   10.8806    1.2051 C   0  0  2  0  0  0
    3.5432   11.6920    0.7399 C   0  0  1  0  0  0
    2.9305   11.1562   -0.5624 C   0  0  0  0  0  0
    2.8333    9.6280   -0.5983 C   0  0  0  0  0  0
    4.1497    9.0317   -0.3110 N   0  0  0  0  0  0
    4.5488    9.3601    1.0634 C   0  0  0  0  0  0
    4.1721    7.5883   -0.5506 C   0  0  0  0  0  0
    4.3346    7.2866   -2.0609 C   0  0  0  0  0  0
    4.3820    5.8461   -2.3187 C   0  0  0  0  0  0
    4.4171    4.6987   -2.4993 N   0  0  0  0  0  0
    2.6470   11.6812    1.9900 C   0  0  0  0  0  0
    3.6574   11.8874    3.1295 C   0  0  0  0  0  0
    8.8374    9.4568    2.6394 H   0  0  0  0  0  0
    8.4376   10.8801    7.1204 H   0  0  0  0  0  0
    7.0474   12.3427    9.0147 H   0  0  0  0  0  0
    3.4928   14.1936    7.4057 H   0  0  0  0  0  0
    3.8975   13.1942    5.2240 H   0  0  0  0  0  0
    5.6706   11.1570    0.6541 H   0  0  0  0  0  0
    3.8683   12.7267    0.5712 H   0  0  0  0  0  0
    3.5567   11.4771   -1.4038 H   0  0  0  0  0  0
    1.9378   11.5963   -0.7165 H   0  0  0  0  0  0
    2.4953    9.3129   -1.5908 H   0  0  0  0  0  0
    2.0767    9.2641    0.1233 H   0  0  0  0  0  0
    3.7933    9.0252    1.7994 H   0  0  0  0  0  0
    5.4836    8.8495    1.3045 H   0  0  0  0  0  0
    3.2675    7.0850   -0.1654 H   0  0  0  0  0  0
    5.0263    7.1570   -0.0192 H   0  0  0  0  0  0
    5.2600    7.7450   -2.4301 H   0  0  0  0  0  0
    3.5067    7.7061   -2.6450 H   0  0  0  0  0  0
    2.1289   10.7226    2.1013 H   0  0  0  0  0  0
    1.8889   12.4693    1.9735 H   0  0  0  0  0  0
    3.8142   12.9591    3.2942 H   0  0  0  0  0  0
    3.3425   11.4186    4.0657 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4 15  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 28  1  0  0  0
  7 13  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 31  1  0  0  0
 12 13  1  0  0  0
 13 32  1  0  0  0
 15 27  1  0  0  0
 15 16  1  0  0  0
 16 33  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 34  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 36  1  0  0  0
 18 35  1  0  0  0
 18 19  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 40  1  0  0  0
 21 39  1  0  0  0
 22 42  1  0  0  0
 22 41  1  0  0  0
 22 23  1  0  0  0
 23 44  1  0  0  0
 23 43  1  0  0  0
 23 24  1  0  0  0
 24 25  3  0  0  0
 26 46  1  0  0  0
 26 45  1  0  0  0
 26 27  1  0  0  0
 27 48  1  0  0  0
 27 47  1  0  0  0
M  END
> <s_m_entry_id>
207

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani_QM

> <s_m_Source_File>
Tauto_PIT0202047_RS_QMStage2-out.mae

> <i_m_Source_File_Index>
7

> <r_m_Shape_Sim>
0.731890361826366

> <r_ff_Potential_Energy-OPLS3e>
20.8740467697206

> <r_ff_RMS_Derivative-OPLS3e>
0.0459433420617653

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylONFtDSDJdW0NIMl1bQ0BIXShbQ0BIXTQ1KVtDSDJdW0NIMl1OKFtDSDJdNSlbQ0gyXVtDSDJdQyNO

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.6692

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.6692

> <r_epik_State_Penalty>
  1.1671

> <r_epik_Charging_Adjusted_Penalty>
1.16712218385111

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
35.896178

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202047-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
1_1_9_8_9_7

> <s_j_original_title>
PIT0202047_RS

> <s_j_jname>
PIT0202047_RS_9_2_2_water_1_M06-2X_cc-pVTZ-f_isomer9

> <r_NDDO_NDDO_Heat_of_Formation>
105.751416014158

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
4.4027502707203

> <r_NDDO_Dipole_X>
-2.67090198798812

> <r_NDDO_Dipole_Y>
3.35098394486922

> <r_NDDO_Dipole_Z>
1.01064292315216

> <r_NDDO_HOMO_Energy>
-8.50696108283845

> <r_NDDO_LUMO_Energy>
-0.688762654354104

> <r_mmod_Potential_Energy-OPLS-2005>
-199.095825195312

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0481708459556103

> <i_mmod_Times_Found-OPLS-2005>
8

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
10.4184265136719

> <i_mmod_Conformation-OPLS-2005>
9

> <i_m_Spin_multiplicity>
1

> <s_j_Task>
Single Point

> <s_j_Jaguar_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_9_2_2_water_1_M06-2X_cc-pVTZ-f_isomer9.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_9_2_2_water_1_M06-2X_cc-pVTZ-f_isomer9.01.in

> <s_j_Jaguar_restart_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_9_2_2_water_1_M06-2X_cc-pVTZ-f_isomer9.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_9_2_2_water_1_M06-2X_cc-pVTZ-f_isomer9.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_9_2_2_water_1_M06-2X_cc-pVTZ-f_isomer9.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_9_2_2_water_1_M06-2X_cc-pVTZ-f_isomer9.mae

> <s_j_QM_Method>
DFT(m06-2x)/SOLV

> <s_j_QM_Basis>
cc-pvtz(-f)

> <i_j_Number_of_canonical_orbitals>
800

> <i_j_Geometry_convergence_category>
4

> <r_j_Gas_Phase_Energy>
-1563.41099365042

> <r_j_Solution_Phase_Energy>
-1563.44616756866

> <r_j_Solvation_Energy_(kcal/mol)>
-22.0719667975582

> <r_j_HOMO>
-0.261966954115241

> <r_j_LUMO>
-0.0225792769737006

> <r_user_Boltzmann_Population>
9.51107466561299

> <i_j_TautomerStage_index>
1

> <r_j_multistage_ediff>
0.294427689863369

> <i_j_SemiEmpStage1_index>
1

> <i_j_ConformerStage_index>
9

> <i_j_SemiEmpStage2_index>
8

> <r_j_Final_Energy>
-1563.44616756866

> <i_j_QMStage1_index>
9

> <i_j_QMStage2_index>
7

> <s_m_subgroup_title>
24_QMStage2-out

> <s_m_subgroupid>
Tauto_PIT0202047_RS_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
24_8
                    3D
 Structure written by MMmdl.
 48 52  0  0  1  0            999 V2000
    5.7689    9.3361    7.6413 N   0  0  0  0  0  0
    6.0317   10.2366    6.6769 C   0  0  0  0  0  0
    5.4266   10.3379    5.3891 C   0  0  0  0  0  0
    4.4196    9.3398    5.1412 C   0  0  0  0  0  0
    4.1823    8.4023    6.1077 N   0  0  0  0  0  0
    4.8394    8.4552    7.2624 C   0  0  0  0  0  0
    6.1002   11.4649    4.7324 C   0  0  0  0  0  0
    7.0556   11.9585    5.6768 C   0  0  0  0  0  0
    6.9808   11.2085    6.8331 N   0  0  0  0  0  0
    7.9166   13.0280    5.4242 C   0  0  0  0  0  0
    7.8196   13.6250    4.1740 C   0  0  0  0  0  0
    6.9020   13.1902    3.2088 C   0  0  0  0  0  0
    6.0495   12.1244    3.4875 C   0  0  0  0  0  0
    8.8862   14.9792    3.7871 Cl  0  0  0  0  0  0
    3.6365    9.1842    4.0427 N   0  0  0  0  0  0
    3.5034   10.0907    2.8965 C   0  0  2  0  0  0
    2.0185    9.9434    2.5033 C   0  0  1  0  0  0
    1.7253   10.4885    1.0992 C   0  0  0  0  0  0
    2.7701   10.0692    0.0608 C   0  0  0  0  0  0
    4.1261   10.4257    0.5247 N   0  0  0  0  0  0
    4.4379    9.6639    1.7437 C   0  0  0  0  0  0
    5.1422   10.2051   -0.5069 C   0  0  0  0  0  0
    5.0409   11.2660   -1.6306 C   0  0  0  0  0  0
    6.1299   11.1226   -2.5971 C   0  0  0  0  0  0
    6.9987   10.9928   -3.3573 N   0  0  0  0  0  0
    1.7679    8.4446    2.7420 C   0  0  0  0  0  0
    2.5620    8.1531    4.0261 C   0  0  0  0  0  0
    4.5846    7.6818    7.9865 H   0  0  0  0  0  0
    7.5460   11.3281    7.6707 H   0  0  0  0  0  0
    8.6270   13.3690    6.1698 H   0  0  0  0  0  0
    6.8525   13.6866    2.2454 H   0  0  0  0  0  0
    5.3570   11.8446    2.7088 H   0  0  0  0  0  0
    3.7068   11.1164    3.2014 H   0  0  0  0  0  0
    1.4241   10.5077    3.2329 H   0  0  0  0  0  0
    1.7069   11.5847    1.1409 H   0  0  0  0  0  0
    0.7305   10.1640    0.7713 H   0  0  0  0  0  0
    2.5547   10.5826   -0.8808 H   0  0  0  0  0  0
    2.7063    8.9846   -0.1482 H   0  0  0  0  0  0
    4.3421    8.5739    1.5822 H   0  0  0  0  0  0
    5.4800    9.8415    2.0283 H   0  0  0  0  0  0
    5.0771    9.1948   -0.9502 H   0  0  0  0  0  0
    6.1300   10.2861   -0.0409 H   0  0  0  0  0  0
    5.0782   12.2737   -1.1989 H   0  0  0  0  0  0
    4.0971   11.1826   -2.1822 H   0  0  0  0  0  0
    2.1394    7.8428    1.9060 H   0  0  0  0  0  0
    0.7056    8.2163    2.8634 H   0  0  0  0  0  0
    1.9376    8.2692    4.9181 H   0  0  0  0  0  0
    2.9883    7.1466    4.0555 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4 15  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 28  1  0  0  0
  7 13  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 31  1  0  0  0
 12 13  1  0  0  0
 13 32  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 33  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 34  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 36  1  0  0  0
 18 35  1  0  0  0
 18 19  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 40  1  0  0  0
 21 39  1  0  0  0
 22 42  1  0  0  0
 22 41  1  0  0  0
 22 23  1  0  0  0
 23 44  1  0  0  0
 23 43  1  0  0  0
 23 24  1  0  0  0
 24 25  3  0  0  0
 26 46  1  0  0  0
 26 45  1  0  0  0
 26 27  1  0  0  0
 27 48  1  0  0  0
 27 47  1  0  0  0
M  END
> <s_m_entry_id>
208

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani_QM

> <s_m_Source_File>
Tauto_PIT0202047_RS_QMStage2-out.mae

> <i_m_Source_File_Index>
8

> <r_m_Shape_Sim>
0.731890361826366

> <r_ff_Potential_Energy-OPLS3e>
20.8740467697206

> <r_ff_RMS_Derivative-OPLS3e>
0.0459433420617653

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylONFtDSDJdW0NIMl1bQ0BIXShbQ0BIXTQ1KVtDSDJdW0NIMl1OKFtDSDJdNSlbQ0gyXVtDSDJdQyNO

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.6692

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.6692

> <r_epik_State_Penalty>
  1.1671

> <r_epik_Charging_Adjusted_Penalty>
1.16712218385111

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
35.896178

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202047-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
1_1_1_3_3_8

> <s_j_original_title>
PIT0202047_RS

> <s_j_jname>
PIT0202047_RS_3_2_2_water_1_M06-2X_cc-pVTZ-f_isomer3

> <r_NDDO_NDDO_Heat_of_Formation>
102.485353087395

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
3.11108926362267

> <r_NDDO_Dipole_X>
-2.40191022575946

> <r_NDDO_Dipole_Y>
1.60223356027014

> <r_NDDO_Dipole_Z>
1.15868515653065

> <r_NDDO_HOMO_Energy>
-8.81854232107692

> <r_NDDO_LUMO_Energy>
-0.859337314800853

> <r_mmod_Potential_Energy-OPLS-2005>
-209.514251708984

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0463177151978016

> <i_mmod_Times_Found-OPLS-2005>
45

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
0

> <i_mmod_Conformation-OPLS-2005>
1

> <i_m_Spin_multiplicity>
1

> <s_j_Task>
Single Point

> <s_j_Jaguar_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_3_2_2_water_1_M06-2X_cc-pVTZ-f_isomer3.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_3_2_2_water_1_M06-2X_cc-pVTZ-f_isomer3.01.in

> <s_j_Jaguar_restart_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_3_2_2_water_1_M06-2X_cc-pVTZ-f_isomer3.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_3_2_2_water_1_M06-2X_cc-pVTZ-f_isomer3.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_3_2_2_water_1_M06-2X_cc-pVTZ-f_isomer3.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_3_2_2_water_1_M06-2X_cc-pVTZ-f_isomer3.mae

> <s_j_QM_Method>
DFT(m06-2x)/SOLV

> <s_j_QM_Basis>
cc-pvtz(-f)

> <i_j_Number_of_canonical_orbitals>
800

> <i_j_Geometry_convergence_category>
0

> <r_j_Gas_Phase_Energy>
-1563.4115115939

> <r_j_Solution_Phase_Energy>
-1563.4460520384

> <r_j_Solvation_Energy_(kcal/mol)>
-21.6744560178776

> <r_j_HOMO>
-0.264156788000742

> <r_j_LUMO>
-0.0236433960558589

> <r_user_Boltzmann_Population>
8.41562637873873

> <i_j_TautomerStage_index>
1

> <r_j_multistage_ediff>
0.366924022557214

> <i_j_SemiEmpStage1_index>
1

> <i_j_ConformerStage_index>
1

> <i_j_SemiEmpStage2_index>
3

> <r_j_Final_Energy>
-1563.4460520384

> <i_j_QMStage1_index>
3

> <i_j_QMStage2_index>
8

> <s_m_subgroup_title>
24_QMStage2-out

> <s_m_subgroupid>
Tauto_PIT0202047_RS_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
24_9
                    3D
 Structure written by MMmdl.
 48 52  0  0  1  0            999 V2000
    2.7683   12.4396    5.0539 N   0  0  0  0  0  0
    4.0733   12.4464    5.3799 C   0  0  0  0  0  0
    5.1056   11.6180    4.8487 C   0  0  0  0  0  0
    4.6665   10.7411    3.7992 C   0  0  0  0  0  0
    3.3284   10.6794    3.5252 N   0  0  0  0  0  0
    2.4869   11.5020    4.1423 C   0  0  0  0  0  0
    6.3135   11.9720    5.5988 C   0  0  0  0  0  0
    5.9295   13.0135    6.4996 C   0  0  0  0  0  0
    4.5845   13.2829    6.3349 N   0  0  0  0  0  0
    6.8080   13.6169    7.4020 C   0  0  0  0  0  0
    8.1147   13.1459    7.4083 C   0  0  0  0  0  0
    8.5410   12.1111    6.5658 C   0  0  0  0  0  0
    7.6462   11.5276    5.6733 C   0  0  0  0  0  0
    9.2773   13.8637    8.5301 Cl  0  0  0  0  0  0
    5.4317    9.9448    3.0125 N   0  0  0  0  0  0
    4.8438    9.0436    1.9929 C   0  0  2  0  0  0
    6.0052    8.0774    1.6832 C   0  0  1  0  0  0
    5.8169    7.3149    0.3643 C   0  0  0  0  0  0
    5.3015    8.2010   -0.7730 C   0  0  0  0  0  0
    4.0743    8.8978   -0.3490 N   0  0  0  0  0  0
    4.3890    9.8272    0.7436 C   0  0  0  0  0  0
    3.4056    9.5748   -1.4604 C   0  0  0  0  0  0
    2.5817    8.5656   -2.2972 C   0  0  0  0  0  0
    1.8898    9.2264   -3.4054 C   0  0  0  0  0  0
    1.3511    9.7725   -4.2781 N   0  0  0  0  0  0
    7.2345    8.9957    1.7897 C   0  0  0  0  0  0
    6.9034    9.8506    3.0211 C   0  0  0  0  0  0
    1.4390   11.4023    3.8617 H   0  0  0  0  0  0
    4.0308   13.9471    6.8710 H   0  0  0  0  0  0
    6.4807   14.4073    8.0692 H   0  0  0  0  0  0
    9.5664   11.7600    6.6144 H   0  0  0  0  0  0
    8.0136   10.7210    5.0577 H   0  0  0  0  0  0
    3.9811    8.5183    2.4094 H   0  0  0  0  0  0
    6.0635    7.3480    2.5015 H   0  0  0  0  0  0
    5.0897    6.5094    0.5238 H   0  0  0  0  0  0
    6.7607    6.8403    0.0696 H   0  0  0  0  0  0
    5.0885    7.5767   -1.6465 H   0  0  0  0  0  0
    6.0732    8.9300   -1.0869 H   0  0  0  0  0  0
    5.1752   10.5494    0.4524 H   0  0  0  0  0  0
    3.4980   10.4041    1.0003 H   0  0  0  0  0  0
    4.1157   10.1110   -2.1147 H   0  0  0  0  0  0
    2.7195   10.3247   -1.0537 H   0  0  0  0  0  0
    1.8399    8.0749   -1.6558 H   0  0  0  0  0  0
    3.2186    7.7791   -2.7199 H   0  0  0  0  0  0
    7.3410    9.6239    0.8987 H   0  0  0  0  0  0
    8.1677    8.4406    1.9202 H   0  0  0  0  0  0
    7.2362    9.3324    3.9279 H   0  0  0  0  0  0
    7.3564   10.8436    2.9844 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4 15  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 28  1  0  0  0
  7 13  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 10  2  0  0  0
  9 29  1  0  0  0
 10 30  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 31  1  0  0  0
 12 13  1  0  0  0
 13 32  1  0  0  0
 15 27  1  0  0  0
 15 16  1  0  0  0
 16 33  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 34  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 36  1  0  0  0
 18 35  1  0  0  0
 18 19  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 40  1  0  0  0
 21 39  1  0  0  0
 22 42  1  0  0  0
 22 41  1  0  0  0
 22 23  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 23 24  1  0  0  0
 24 25  3  0  0  0
 26 46  1  0  0  0
 26 45  1  0  0  0
 26 27  1  0  0  0
 27 48  1  0  0  0
 27 47  1  0  0  0
M  END
> <s_m_entry_id>
209

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani_QM

> <s_m_Source_File>
Tauto_PIT0202047_RS_QMStage2-out.mae

> <i_m_Source_File_Index>
9

> <r_m_Shape_Sim>
0.731890361826366

> <r_ff_Potential_Energy-OPLS3e>
20.8740467697206

> <r_ff_RMS_Derivative-OPLS3e>
0.0459433420617653

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylONFtDSDJdW0NIMl1bQ0BIXShbQ0BIXTQ1KVtDSDJdW0NIMl1OKFtDSDJdNSlbQ0gyXVtDSDJdQyNO

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.6692

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.6692

> <r_epik_State_Penalty>
  1.1671

> <r_epik_Charging_Adjusted_Penalty>
1.16712218385111

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
35.896178

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202047-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
1_1_4_5_10_9

> <s_j_original_title>
PIT0202047_RS

> <s_j_jname>
PIT0202047_RS_10_2_2_water_1_M06-2X_cc-pVTZ-f_isomer10

> <r_NDDO_NDDO_Heat_of_Formation>
102.643749595096

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
4.07006868516615

> <r_NDDO_Dipole_X>
2.02204465698345

> <r_NDDO_Dipole_Y>
-1.79348764132843

> <r_NDDO_Dipole_Z>
3.04305711210568

> <r_NDDO_HOMO_Energy>
-8.89583808247467

> <r_NDDO_LUMO_Energy>
-0.89406814710419

> <r_mmod_Potential_Energy-OPLS-2005>
-200.108001708984

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0496669374406338

> <i_mmod_Times_Found-OPLS-2005>
30

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
9.40625

> <i_mmod_Conformation-OPLS-2005>
4

> <i_m_Spin_multiplicity>
1

> <s_j_Task>
Single Point

> <s_j_Jaguar_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_10_2_2_water_1_M06-2X_cc-pVTZ-f_isomer10.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_10_2_2_water_1_M06-2X_cc-pVTZ-f_isomer10.01.in

> <s_j_Jaguar_restart_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_10_2_2_water_1_M06-2X_cc-pVTZ-f_isomer10.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_10_2_2_water_1_M06-2X_cc-pVTZ-f_isomer10.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_10_2_2_water_1_M06-2X_cc-pVTZ-f_isomer10.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_10_2_2_water_1_M06-2X_cc-pVTZ-f_isomer10.mae

> <s_j_QM_Method>
DFT(m06-2x)/SOLV

> <s_j_QM_Basis>
cc-pvtz(-f)

> <i_j_Number_of_canonical_orbitals>
800

> <i_j_Geometry_convergence_category>
3

> <r_j_Gas_Phase_Energy>
-1563.41106831653

> <r_j_Solution_Phase_Energy>
-1563.44604846061

> <r_j_Solvation_Energy_(kcal/mol)>
-21.9503716758799

> <r_j_HOMO>
-0.261992571686584

> <r_j_LUMO>
-0.0225195940878378

> <r_user_Boltzmann_Population>
8.38379570245943

> <i_j_TautomerStage_index>
1

> <r_j_multistage_ediff>
0.369169119745493

> <i_j_SemiEmpStage1_index>
1

> <i_j_ConformerStage_index>
4

> <i_j_SemiEmpStage2_index>
5

> <r_j_Final_Energy>
-1563.44604846061

> <i_j_QMStage1_index>
10

> <i_j_QMStage2_index>
9

> <s_m_subgroup_title>
24_QMStage2-out

> <s_m_subgroupid>
Tauto_PIT0202047_RS_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
24_10
                    3D
 Structure written by MMmdl.
 48 52  0  0  1  0            999 V2000
    6.8979    8.6109    6.4224 N   0  0  0  0  0  0
    6.7245    9.8662    5.9723 C   0  0  0  0  0  0
    5.6186   10.3432    5.2194 C   0  0  0  0  0  0
    4.6783    9.3448    4.8323 C   0  0  0  0  0  0
    4.7939    8.0974    5.3682 N   0  0  0  0  0  0
    5.8646    7.8162    6.1164 C   0  0  0  0  0  0
    5.7853   11.7829    5.1286 C   0  0  0  0  0  0
    7.0341   12.0764    5.7585 C   0  0  0  0  0  0
    7.5833   10.8998    6.2437 N   0  0  0  0  0  0
    7.5369   13.3730    5.8728 C   0  0  0  0  0  0
    6.7391   14.3944    5.3661 C   0  0  0  0  0  0
    5.4782   14.1643    4.7982 C   0  0  0  0  0  0
    4.9977   12.8613    4.6904 C   0  0  0  0  0  0
    7.3249   16.0587    5.4745 Cl  0  0  0  0  0  0
    3.6335    9.5409    3.9795 N   0  0  0  0  0  0
    3.6486   10.4169    2.7976 C   0  0  2  0  0  0
    2.1538   10.5057    2.4437 C   0  0  1  0  0  0
    1.9101   11.0666    1.0344 C   0  0  0  0  0  0
    2.8415   10.4500   -0.0163 C   0  0  0  0  0  0
    4.2418   10.5767    0.4202 N   0  0  0  0  0  0
    4.4843    9.8109    1.6483 C   0  0  0  0  0  0
    5.2172   10.3319   -0.6334 C   0  0  0  0  0  0
    5.2327    8.8699   -1.1915 C   0  0  0  0  0  0
    6.2202    8.7221   -2.2575 C   0  0  0  0  0  0
    7.0163    8.6386   -3.1005 N   0  0  0  0  0  0
    1.6596    9.0646    2.7024 C   0  0  0  0  0  0
    2.5647    8.5225    3.8342 C   0  0  0  0  0  0
    5.9071    6.8030    6.5138 H   0  0  0  0  0  0
    8.4294   10.8155    6.8030 H   0  0  0  0  0  0
    8.4919   13.5763    6.3455 H   0  0  0  0  0  0
    4.8764   15.0003    4.4575 H   0  0  0  0  0  0
    3.9954   12.7126    4.3071 H   0  0  0  0  0  0
    4.0636   11.3954    3.0216 H   0  0  0  0  0  0
    1.6784   11.1700    3.1763 H   0  0  0  0  0  0
    2.0761   12.1511    1.0512 H   0  0  0  0  0  0
    0.8651   10.9055    0.7423 H   0  0  0  0  0  0
    2.7220   10.9749   -0.9711 H   0  0  0  0  0  0
    2.5632    9.3953   -0.1949 H   0  0  0  0  0  0
    4.2366    8.7402    1.5340 H   0  0  0  0  0  0
    5.5479    9.8671    1.9074 H   0  0  0  0  0  0
    6.2160   10.5694   -0.2489 H   0  0  0  0  0  0
    5.0140   11.0199   -1.4624 H   0  0  0  0  0  0
    4.2498    8.5970   -1.5937 H   0  0  0  0  0  0
    5.4719    8.1516   -0.3987 H   0  0  0  0  0  0
    1.7702    8.4487    1.8045 H   0  0  0  0  0  0
    0.6023    9.0445    2.9790 H   0  0  0  0  0  0
    2.0389    8.4200    4.7891 H   0  0  0  0  0  0
    2.9847    7.5424    3.5873 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  2  0  0  0
  4 15  1  0  0  0
  5  6  1  0  0  0
  6 28  1  0  0  0
  7 13  2  0  0  0
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  8  9  1  0  0  0
  8 10  2  0  0  0
  9 29  1  0  0  0
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M  END
> <s_m_entry_id>
210

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani_QM

> <s_m_Source_File>
Tauto_PIT0202047_RS_QMStage2-out.mae

> <i_m_Source_File_Index>
10

> <r_m_Shape_Sim>
0.731890361826366

> <r_ff_Potential_Energy-OPLS3e>
20.8740467697206

> <r_ff_RMS_Derivative-OPLS3e>
0.0459433420617653

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylONFtDSDJdW0NIMl1bQ0BIXShbQ0BIXTQ1KVtDSDJdW0NIMl1OKFtDSDJdNSlbQ0gyXVtDSDJdQyNO

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.6692

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.6692

> <r_epik_State_Penalty>
  1.1671

> <r_epik_Charging_Adjusted_Penalty>
1.16712218385111

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
35.896178

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202047-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
1_1_3_1_2_10

> <s_j_original_title>
PIT0202047_RS

> <s_j_jname>
PIT0202047_RS_2_2_2_water_1_M06-2X_cc-pVTZ-f_isomer2

> <r_NDDO_NDDO_Heat_of_Formation>
101.305858229141

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
3.04217769516672

> <r_NDDO_Dipole_X>
-2.31800952932726

> <r_NDDO_Dipole_Y>
1.33031535387566

> <r_NDDO_Dipole_Z>
1.45325084213312

> <r_NDDO_HOMO_Energy>
-8.82905550407241

> <r_NDDO_LUMO_Energy>
-0.869319004792337

> <r_mmod_Potential_Energy-OPLS-2005>
-204.340209960938

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0467534363269806

> <i_mmod_Times_Found-OPLS-2005>
39

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
5.17404174804688

> <i_mmod_Conformation-OPLS-2005>
3

> <i_m_Spin_multiplicity>
1

> <s_j_Task>
Single Point

> <s_j_Jaguar_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_2_2_2_water_1_M06-2X_cc-pVTZ-f_isomer2.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_2_2_2_water_1_M06-2X_cc-pVTZ-f_isomer2.01.in

> <s_j_Jaguar_restart_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_2_2_2_water_1_M06-2X_cc-pVTZ-f_isomer2.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_2_2_2_water_1_M06-2X_cc-pVTZ-f_isomer2.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_2_2_2_water_1_M06-2X_cc-pVTZ-f_isomer2.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/Tauto_PIT0202047_RS/Tauto_PIT0202047_RS_QMStage2_workdir/PIT0202047_RS_2_2_2_water_1_M06-2X_cc-pVTZ-f_isomer2.mae

> <s_j_QM_Method>
DFT(m06-2x)/SOLV

> <s_j_QM_Basis>
cc-pvtz(-f)

> <i_j_Number_of_canonical_orbitals>
800

> <i_j_Geometry_convergence_category>
3

> <r_j_Gas_Phase_Energy>
-1563.40782374045

> <r_j_Solution_Phase_Energy>
-1563.44526580141

> <r_j_Solvation_Energy_(kcal/mol)>
-23.4952478290495

> <r_j_HOMO>
-0.266810869822055

> <r_j_LUMO>
-0.0260065324968455

> <r_user_Boltzmann_Population>
3.65950802256285

> <i_j_TautomerStage_index>
1

> <r_j_multistage_ediff>
0.860295182676055

> <i_j_SemiEmpStage1_index>
1

> <i_j_ConformerStage_index>
3

> <i_j_SemiEmpStage2_index>
1

> <r_j_Final_Energy>
-1563.44526580141

> <i_j_QMStage1_index>
2

> <i_j_QMStage2_index>
10

> <s_m_subgroup_title>
24_QMStage2-out

> <s_m_subgroupid>
Tauto_PIT0202047_RS_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
