14b_1
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -4.5738    1.9257    2.5008 N   0  0  0  0  0  0
   -5.0796    0.7449    2.1056 C   0  0  0  0  0  0
   -4.6122   -0.5458    2.4796 C   0  0  0  0  0  0
   -3.4371   -0.5470    3.2910 C   0  0  0  0  0  0
   -2.9695    0.6454    3.7518 N   0  0  0  0  0  0
   -3.5511    1.7771    3.3497 C   0  0  0  0  0  0
   -5.5698   -1.4897    1.9217 C   0  0  0  0  0  0
   -6.5178   -0.7108    1.1904 C   0  0  0  0  0  0
   -6.1874    0.6288    1.3071 N   0  0  0  0  0  0
   -7.6033   -1.2728    0.5170 C   0  0  0  0  0  0
   -7.7439   -2.6540    0.6074 C   0  0  0  0  0  0
   -6.8660   -3.4585    1.3485 C   0  0  0  0  0  0
   -5.7866   -2.8754    2.0082 C   0  0  0  0  0  0
   -9.0986   -3.4248   -0.2253 Cl  0  0  0  0  0  0
   -2.7319   -1.6564    3.6885 N   0  0  0  0  0  0
   -2.5624   -2.8225    2.7994 C   0  0  1  0  0  0
   -1.7166   -1.4737    4.7351 C   0  0  0  0  0  0
   -2.7847   -4.1676    3.5104 C   0  0  0  0  0  0
   -2.6136   -5.3189    2.5070 C   0  0  0  0  0  0
   -1.2520   -5.2310    1.8085 C   0  0  0  0  0  0
   -1.1044   -3.9239    1.1486 N   0  0  0  0  0  0
   -1.1776   -2.8148    2.1111 C   0  0  0  0  0  0
    0.0398   -3.8401    0.2504 C   0  0  0  0  0  0
    1.4396   -3.9617    0.9414 C   0  0  0  0  0  0
    2.5184   -3.8758   -0.0387 C   0  0  0  0  0  0
    3.3513   -3.8034   -0.8463 N   0  0  0  0  0  0
   -3.1255    2.6948    3.7537 H   0  0  0  0  0  0
   -6.7201    1.4162    0.9439 H   0  0  0  0  0  0
   -8.3079   -0.6620   -0.0373 H   0  0  0  0  0  0
   -7.0340   -4.5282    1.4137 H   0  0  0  0  0  0
   -5.1473   -3.5117    2.6043 H   0  0  0  0  0  0
   -3.2889   -2.7267    1.9934 H   0  0  0  0  0  0
   -0.8382   -0.9262    4.3744 H   0  0  0  0  0  0
   -2.1421   -0.9217    5.5748 H   0  0  0  0  0  0
   -1.3961   -2.4541    5.0902 H   0  0  0  0  0  0
   -2.0509   -4.2887    4.3174 H   0  0  0  0  0  0
   -3.7733   -4.1934    3.9823 H   0  0  0  0  0  0
   -2.7001   -6.2838    3.0187 H   0  0  0  0  0  0
   -3.4086   -5.2774    1.7509 H   0  0  0  0  0  0
   -1.1598   -6.0165    1.0493 H   0  0  0  0  0  0
   -0.4566   -5.4072    2.5573 H   0  0  0  0  0  0
   -1.0418   -1.8678    1.5754 H   0  0  0  0  0  0
   -0.3850   -2.8811    2.8767 H   0  0  0  0  0  0
   -0.0473   -4.6343   -0.5002 H   0  0  0  0  0  0
   -0.0019   -2.8820   -0.2804 H   0  0  0  0  0  0
    1.5812   -3.1632    1.6791 H   0  0  0  0  0  0
    1.5332   -4.9172    1.4705 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 27  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 28  1  0  0  0
 10 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 30  1  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 32  1  0  0  0
 16 18  1  0  0  0
 16 22  1  0  0  0
 17 35  1  0  0  0
 17 34  1  0  0  0
 17 33  1  0  0  0
 18 37  1  0  0  0
 18 36  1  0  0  0
 18 19  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 45  1  0  0  0
 23 44  1  0  0  0
 23 24  1  0  0  0
 24 47  1  0  0  0
 24 46  1  0  0  0
 24 25  1  0  0  0
 25 26  3  0  0  0
M  END
> <s_m_entry_id>
222

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf

> <s_m_Source_File>
tauto_PIT0202003_R_QMStage2-out.mae

> <i_m_Source_File_Index>
1

> <r_ff_Potential_Energy-OPLS3e>
42.7411460104726

> <r_ff_RMS_Derivative-OPLS3e>
0.0479057318812194

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylOKFtDSDNdKVtDQEhdNFtDSDJdW0NIMl1bQ0gyXU4oW0NIMl00KVtDSDJdW0NIMl1DI04=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.5314

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5314

> <r_epik_State_Penalty>
  0.5384

> <r_epik_Charging_Adjusted_Penalty>
0.538428322952473

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
55.785655

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202003-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
PIT0202003_R_1_1_14_1_1_1

> <s_j_original_title>
PIT0202003_R

> <s_j_jname>
PIT0202003_R_1_2_2_water_1_M06-2X_cc-pVTZ-f_isomer1

> <r_NDDO_NDDO_Heat_of_Formation>
97.294989984628

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
3.40342838148414

> <r_NDDO_Dipole_X>
-2.42127312946696

> <r_NDDO_Dipole_Y>
-1.61501612292873

> <r_NDDO_Dipole_Z>
1.76422337108804

> <r_NDDO_HOMO_Energy>
-8.84012191978083

> <r_NDDO_LUMO_Energy>
-0.866740186185159

> <r_mmod_Potential_Energy-OPLS-2005>
-313.38623046875

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0490027219057083

> <i_mmod_Times_Found-OPLS-2005>
29

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
5.0445556640625

> <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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_1_2_2_water_1_M06-2X_cc-pVTZ-f_isomer1.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_1_2_2_water_1_M06-2X_cc-pVTZ-f_isomer1.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_1_2_2_water_1_M06-2X_cc-pVTZ-f_isomer1.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_1_2_2_water_1_M06-2X_cc-pVTZ-f_isomer1.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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>
778

> <i_j_Geometry_convergence_category>
0

> <r_j_Gas_Phase_Energy>
-1525.29998178698

> <r_j_Solution_Phase_Energy>
-1525.3366819631

> <r_j_Solvation_Energy_(kcal/mol)>
-23.0297080674705

> <r_j_HOMO>
-0.267106233053004

> <r_j_LUMO>
-0.0266834735751709

> <r_user_Boltzmann_Population>
27.5179835541545

> <s_m_subgroup_title>
14b_QMStage2-out

> <s_m_subgroupid>
tauto_PIT0202003_R_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
14b_2
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -6.1845    0.7507    4.5458 N   0  0  0  0  0  0
   -6.0661   -0.1009    3.5138 C   0  0  0  0  0  0
   -4.8519   -0.6071    2.9721 C   0  0  0  0  0  0
   -3.6690   -0.1928    3.6479 C   0  0  0  0  0  0
   -3.7821    0.7222    4.6469 N   0  0  0  0  0  0
   -4.9955    1.1332    5.0247 C   0  0  0  0  0  0
   -5.2290   -1.3697    1.7945 C   0  0  0  0  0  0
   -6.6545   -1.3215    1.7277 C   0  0  0  0  0  0
   -7.1309   -0.5647    2.7860 N   0  0  0  0  0  0
   -7.3856   -1.9337    0.7087 C   0  0  0  0  0  0
   -6.6503   -2.5913   -0.2719 C   0  0  0  0  0  0
   -5.2490   -2.6393   -0.2679 C   0  0  0  0  0  0
   -4.5405   -2.0273    0.7627 C   0  0  0  0  0  0
   -7.5173   -3.3865   -1.5907 Cl  0  0  0  0  0  0
   -2.3880   -0.6108    3.3476 N   0  0  0  0  0  0
   -2.1151   -2.0463    3.0964 C   0  0  1  0  0  0
   -1.2907    0.1588    3.9547 C   0  0  0  0  0  0
   -1.6690   -2.7897    4.3692 C   0  0  0  0  0  0
   -1.4051   -4.2633    4.0319 C   0  0  0  0  0  0
   -0.4082   -4.3897    2.8771 C   0  0  0  0  0  0
   -0.9037   -3.6839    1.6789 N   0  0  0  0  0  0
   -1.0815   -2.2486    1.9693 C   0  0  0  0  0  0
   -0.0065   -3.8548    0.5325 C   0  0  0  0  0  0
   -0.0806   -5.2904   -0.0428 C   0  0  0  0  0  0
    0.7449   -5.4220   -1.2452 C   0  0  0  0  0  0
    1.4108   -5.5083   -2.1934 N   0  0  0  0  0  0
   -5.0170    1.8599    5.8355 H   0  0  0  0  0  0
   -8.1006   -0.3065    2.9561 H   0  0  0  0  0  0
   -8.4690   -1.8884    0.6767 H   0  0  0  0  0  0
   -4.7221   -3.1468   -1.0690 H   0  0  0  0  0  0
   -3.4602   -2.0591    0.7346 H   0  0  0  0  0  0
   -3.0494   -2.5038    2.7705 H   0  0  0  0  0  0
   -0.3474   -0.1545    3.5059 H   0  0  0  0  0  0
   -1.2262    0.0220    5.0402 H   0  0  0  0  0  0
   -1.4327    1.2222    3.7543 H   0  0  0  0  0  0
   -0.7477   -2.3410    4.7614 H   0  0  0  0  0  0
   -2.4377   -2.6909    5.1439 H   0  0  0  0  0  0
   -1.0125   -4.7911    4.9079 H   0  0  0  0  0  0
   -2.3439   -4.7565    3.7485 H   0  0  0  0  0  0
   -0.2604   -5.4472    2.6388 H   0  0  0  0  0  0
    0.5769   -3.9887    3.1882 H   0  0  0  0  0  0
   -1.4231   -1.7397    1.0610 H   0  0  0  0  0  0
   -0.1179   -1.7849    2.2501 H   0  0  0  0  0  0
   -0.3110   -3.1523   -0.2507 H   0  0  0  0  0  0
    1.0432   -3.6177    0.7857 H   0  0  0  0  0  0
    0.2708   -6.0359    0.6799 H   0  0  0  0  0  0
   -1.1184   -5.5419   -0.2934 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 27  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 28  1  0  0  0
 10 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 30  1  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 32  1  0  0  0
 16 18  1  0  0  0
 16 22  1  0  0  0
 17 33  1  0  0  0
 17 35  1  0  0  0
 17 34  1  0  0  0
 18 37  1  0  0  0
 18 36  1  0  0  0
 18 19  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 25  1  0  0  0
 25 26  3  0  0  0
M  END
> <s_m_entry_id>
223

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf

> <s_m_Source_File>
tauto_PIT0202003_R_QMStage2-out.mae

> <i_m_Source_File_Index>
2

> <r_ff_Potential_Energy-OPLS3e>
42.7411460104726

> <r_ff_RMS_Derivative-OPLS3e>
0.0479057318812194

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylOKFtDSDNdKVtDQEhdNFtDSDJdW0NIMl1bQ0gyXU4oW0NIMl00KVtDSDJdW0NIMl1DI04=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.5314

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5314

> <r_epik_State_Penalty>
  0.5384

> <r_epik_Charging_Adjusted_Penalty>
0.538428322952473

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
55.785655

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202003-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
PIT0202003_R_1_1_15_5_4_2

> <s_j_original_title>
PIT0202003_R

> <s_j_jname>
PIT0202003_R_4_2_2_water_1_M06-2X_cc-pVTZ-f_isomer4

> <r_NDDO_NDDO_Heat_of_Formation>
98.5629874035658

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
2.46692746986674

> <r_NDDO_Dipole_X>
-0.863654757647409

> <r_NDDO_Dipole_Y>
-0.0321176429489052

> <r_NDDO_Dipole_Z>
2.31058435426788

> <r_NDDO_HOMO_Energy>
-8.78673773348548

> <r_NDDO_LUMO_Energy>
-0.835897836177094

> <r_mmod_Potential_Energy-OPLS-2005>
-313.001434326172

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0454165078699589

> <i_mmod_Times_Found-OPLS-2005>
29

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
5.42935180664062

> <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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_4_2_2_water_1_M06-2X_cc-pVTZ-f_isomer4.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_4_2_2_water_1_M06-2X_cc-pVTZ-f_isomer4.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_4_2_2_water_1_M06-2X_cc-pVTZ-f_isomer4.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_4_2_2_water_1_M06-2X_cc-pVTZ-f_isomer4.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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>
778

> <i_j_Geometry_convergence_category>
0

> <r_j_Gas_Phase_Energy>
-1525.30076481161

> <r_j_Solution_Phase_Energy>
-1525.33638070099

> <r_j_Solvation_Energy_(kcal/mol)>
-22.3493078646307

> <r_j_HOMO>
-0.269104985675232

> <r_j_LUMO>
-0.0279214590391759

> <r_user_Boltzmann_Population>
20.0003712190118

> <s_m_subgroup_title>
14b_QMStage2-out

> <s_m_subgroupid>
tauto_PIT0202003_R_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
14b_3
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -6.0179    1.0784    4.1381 N   0  0  0  0  0  0
   -5.8996    0.0874    3.2383 C   0  0  0  0  0  0
   -4.7124   -0.6254    2.9082 C   0  0  0  0  0  0
   -3.5598   -0.2527    3.6664 C   0  0  0  0  0  0
   -3.6643    0.7965    4.5267 N   0  0  0  0  0  0
   -4.8474    1.3860    4.7059 C   0  0  0  0  0  0
   -5.0723   -1.4936    1.7937 C   0  0  0  0  0  0
   -6.4658   -1.2819    1.5574 C   0  0  0  0  0  0
   -6.9379   -0.3391    2.4532 N   0  0  0  0  0  0
   -7.1751   -1.9348    0.5481 C   0  0  0  0  0  0
   -6.4519   -2.8109   -0.2541 C   0  0  0  0  0  0
   -5.0789   -3.0345   -0.0806 C   0  0  0  0  0  0
   -4.3933   -2.3767    0.9371 C   0  0  0  0  0  0
   -7.2916   -3.6677   -1.5510 Cl  0  0  0  0  0  0
   -2.3141   -0.8293    3.5894 N   0  0  0  0  0  0
   -2.1467   -2.2836    3.4003 C   0  0  1  0  0  0
   -1.2064   -0.1301    4.2582 C   0  0  0  0  0  0
   -1.8044   -3.0212    4.7089 C   0  0  0  0  0  0
   -1.6663   -4.5241    4.4215 C   0  0  0  0  0  0
   -0.6618   -4.7832    3.2947 C   0  0  0  0  0  0
   -1.0549   -4.0573    2.0729 N   0  0  0  0  0  0
   -1.0910   -2.6071    2.3250 C   0  0  0  0  0  0
   -0.1872   -4.3925    0.9424 C   0  0  0  0  0  0
   -0.9314   -4.1846   -0.3992 C   0  0  0  0  0  0
   -0.0869   -4.5391   -1.5408 C   0  0  0  0  0  0
    0.6030   -4.8292   -2.4293 N   0  0  0  0  0  0
   -4.8607    2.2127    5.4150 H   0  0  0  0  0  0
   -7.8778    0.0502    2.4809 H   0  0  0  0  0  0
   -8.2344   -1.7599    0.3917 H   0  0  0  0  0  0
   -4.5551   -3.7171   -0.7415 H   0  0  0  0  0  0
   -3.3355   -2.5648    1.0415 H   0  0  0  0  0  0
   -3.1040   -2.6777    3.0617 H   0  0  0  0  0  0
   -0.2661   -0.5925    3.9550 H   0  0  0  0  0  0
   -1.2833   -0.1707    5.3507 H   0  0  0  0  0  0
   -1.1904    0.9184    3.9554 H   0  0  0  0  0  0
   -0.8592   -2.6433    5.1176 H   0  0  0  0  0  0
   -2.5838   -2.8330    5.4557 H   0  0  0  0  0  0
   -1.3445   -5.0555    5.3241 H   0  0  0  0  0  0
   -2.6404   -4.9376    4.1306 H   0  0  0  0  0  0
   -0.6231   -5.8539    3.0649 H   0  0  0  0  0  0
    0.3519   -4.4841    3.6267 H   0  0  0  0  0  0
   -1.3366   -2.0728    1.4012 H   0  0  0  0  0  0
   -0.0970   -2.2404    2.6431 H   0  0  0  0  0  0
    0.7514   -3.8110    0.9443 H   0  0  0  0  0  0
    0.0935   -5.4477    1.0178 H   0  0  0  0  0  0
   -1.8303   -4.8133   -0.4160 H   0  0  0  0  0  0
   -1.2451   -3.1412   -0.5265 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 27  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 28  1  0  0  0
 10 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 30  1  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 32  1  0  0  0
 16 18  1  0  0  0
 16 22  1  0  0  0
 17 33  1  0  0  0
 17 35  1  0  0  0
 17 34  1  0  0  0
 18 37  1  0  0  0
 18 36  1  0  0  0
 18 19  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 45  1  0  0  0
 23 44  1  0  0  0
 23 24  1  0  0  0
 24 47  1  0  0  0
 24 46  1  0  0  0
 24 25  1  0  0  0
 25 26  3  0  0  0
M  END
> <s_m_entry_id>
224

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf

> <s_m_Source_File>
tauto_PIT0202003_R_QMStage2-out.mae

> <i_m_Source_File_Index>
3

> <r_ff_Potential_Energy-OPLS3e>
42.7411460104726

> <r_ff_RMS_Derivative-OPLS3e>
0.0479057318812194

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylOKFtDSDNdKVtDQEhdNFtDSDJdW0NIMl1bQ0gyXU4oW0NIMl00KVtDSDJdW0NIMl1DI04=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.5314

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5314

> <r_epik_State_Penalty>
  0.5384

> <r_epik_Charging_Adjusted_Penalty>
0.538428322952473

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
55.785655

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202003-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
PIT0202003_R_1_1_13_4_2_3

> <s_j_original_title>
PIT0202003_R

> <s_j_jname>
PIT0202003_R_2_2_2_water_1_M06-2X_cc-pVTZ-f_isomer2

> <r_NDDO_NDDO_Heat_of_Formation>
98.5303329378803

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
2.4471697026472

> <r_NDDO_Dipole_X>
-1.02153522309959

> <r_NDDO_Dipole_Y>
0.452271250075393

> <r_NDDO_Dipole_Z>
2.17728180488343

> <r_NDDO_HOMO_Energy>
-8.80876140079319

> <r_NDDO_LUMO_Energy>
-0.859725727450823

> <r_mmod_Potential_Energy-OPLS-2005>
-313.992645263672

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0468002744019032

> <i_mmod_Times_Found-OPLS-2005>
25

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
4.43814086914062

> <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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_2_2_2_water_1_M06-2X_cc-pVTZ-f_isomer2.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_2_2_2_water_1_M06-2X_cc-pVTZ-f_isomer2.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_2_2_2_water_1_M06-2X_cc-pVTZ-f_isomer2.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_2_2_2_water_1_M06-2X_cc-pVTZ-f_isomer2.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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>
778

> <i_j_Geometry_convergence_category>
0

> <r_j_Gas_Phase_Energy>
-1525.30156698856

> <r_j_Solution_Phase_Energy>
-1525.33614989541

> <r_j_Solvation_Energy_(kcal/mol)>
-21.7011015487201

> <r_j_HOMO>
-0.267719112442699

> <r_j_LUMO>
-0.0272012875964498

> <r_user_Boltzmann_Population>
15.6627868412789

> <s_m_subgroup_title>
14b_QMStage2-out

> <s_m_subgroupid>
tauto_PIT0202003_R_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
14b_4
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -4.6772    1.9211    2.7432 N   0  0  0  0  0  0
   -5.0478    0.7388    2.2222 C   0  0  0  0  0  0
   -4.6225   -0.5484    2.6531 C   0  0  0  0  0  0
   -3.6169   -0.5381    3.6680 C   0  0  0  0  0  0
   -3.3039    0.6506    4.2524 N   0  0  0  0  0  0
   -3.8445    1.7752    3.7799 C   0  0  0  0  0  0
   -5.4133   -1.5023    1.8889 C   0  0  0  0  0  0
   -6.2045   -0.7297    0.9849 C   0  0  0  0  0  0
   -5.9557    0.6148    1.2028 N   0  0  0  0  0  0
   -7.0884   -1.3041    0.0704 C   0  0  0  0  0  0
   -7.1934   -2.6908    0.0954 C   0  0  0  0  0  0
   -6.4836   -3.4902    1.0029 C   0  0  0  0  0  0
   -5.6036   -2.8951    1.9031 C   0  0  0  0  0  0
   -8.2861   -3.4782   -1.0490 Cl  0  0  0  0  0  0
   -2.9291   -1.6295    4.1360 N   0  0  0  0  0  0
   -2.6033   -2.7676    3.2565 C   0  0  1  0  0  0
   -2.0659   -1.4376    5.3101 C   0  0  0  0  0  0
   -2.8415   -4.1340    3.9187 C   0  0  0  0  0  0
   -2.5080   -5.2553    2.9228 C   0  0  0  0  0  0
   -1.1019   -5.0727    2.3433 C   0  0  0  0  0  0
   -0.9727   -3.7488    1.7084 N   0  0  0  0  0  0
   -1.1643   -2.6805    2.7023 C   0  0  0  0  0  0
    0.2858   -3.5992    0.9784 C   0  0  0  0  0  0
    0.2131   -4.3323   -0.3842 C   0  0  0  0  0  0
    1.4408   -4.1492   -1.1590 C   0  0  0  0  0  0
    2.4248   -3.9915   -1.7563 N   0  0  0  0  0  0
   -3.5535    2.6906    4.2935 H   0  0  0  0  0  0
   -6.4251    1.3972    0.7520 H   0  0  0  0  0  0
   -7.6695   -0.6997   -0.6181 H   0  0  0  0  0  0
   -6.6275   -4.5653    1.0068 H   0  0  0  0  0  0
   -5.1015   -3.5277    2.6227 H   0  0  0  0  0  0
   -3.2420   -2.6933    2.3801 H   0  0  0  0  0  0
   -1.7293   -2.4129    5.6631 H   0  0  0  0  0  0
   -1.1874   -0.8222    5.0839 H   0  0  0  0  0  0
   -2.6245   -0.9515    6.1121 H   0  0  0  0  0  0
   -3.8766   -4.2094    4.2712 H   0  0  0  0  0  0
   -2.1993   -4.2412    4.8018 H   0  0  0  0  0  0
   -3.2340   -5.2526    2.0995 H   0  0  0  0  0  0
   -2.5776   -6.2324    3.4135 H   0  0  0  0  0  0
   -0.9080   -5.8521    1.5997 H   0  0  0  0  0  0
   -0.3465   -5.1982    3.1441 H   0  0  0  0  0  0
   -1.0273   -1.7084    2.2150 H   0  0  0  0  0  0
   -0.4276   -2.7501    3.5241 H   0  0  0  0  0  0
    0.4566   -2.5346    0.7892 H   0  0  0  0  0  0
    1.1547   -3.9675    1.5523 H   0  0  0  0  0  0
    0.0580   -5.4099   -0.2533 H   0  0  0  0  0  0
   -0.6349   -3.9479   -0.9637 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 27  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 28  1  0  0  0
 10 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 30  1  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 32  1  0  0  0
 16 18  1  0  0  0
 16 22  1  0  0  0
 17 33  1  0  0  0
 17 35  1  0  0  0
 17 34  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 18 19  1  0  0  0
 19 39  1  0  0  0
 19 38  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 25  1  0  0  0
 25 26  3  0  0  0
M  END
> <s_m_entry_id>
225

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf

> <s_m_Source_File>
tauto_PIT0202003_R_QMStage2-out.mae

> <i_m_Source_File_Index>
4

> <r_ff_Potential_Energy-OPLS3e>
42.7411460104726

> <r_ff_RMS_Derivative-OPLS3e>
0.0479057318812194

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylOKFtDSDNdKVtDQEhdNFtDSDJdW0NIMl1bQ0gyXU4oW0NIMl00KVtDSDJdW0NIMl1DI04=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.5314

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5314

> <r_epik_State_Penalty>
  0.5384

> <r_epik_Charging_Adjusted_Penalty>
0.538428322952473

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
55.785655

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202003-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
PIT0202003_R_1_1_11_3_5_4

> <s_j_original_title>
PIT0202003_R

> <s_j_jname>
PIT0202003_R_5_2_2_water_1_M06-2X_cc-pVTZ-f_isomer5

> <r_NDDO_NDDO_Heat_of_Formation>
98.4326269852318

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
3.49433306766905

> <r_NDDO_Dipole_X>
-2.5269628114836

> <r_NDDO_Dipole_Y>
-1.87062314863838

> <r_NDDO_Dipole_Z>
1.5249890402762

> <r_NDDO_HOMO_Energy>
-8.83641492178953

> <r_NDDO_LUMO_Energy>
-0.863864155369449

> <r_mmod_Potential_Energy-OPLS-2005>
-318.430786132812

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0416589789092541

> <i_mmod_Times_Found-OPLS-2005>
36

> <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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_5_2_2_water_1_M06-2X_cc-pVTZ-f_isomer5.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_5_2_2_water_1_M06-2X_cc-pVTZ-f_isomer5.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_5_2_2_water_1_M06-2X_cc-pVTZ-f_isomer5.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_5_2_2_water_1_M06-2X_cc-pVTZ-f_isomer5.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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>
778

> <i_j_Geometry_convergence_category>
0

> <r_j_Gas_Phase_Energy>
-1525.30047539366

> <r_j_Solution_Phase_Energy>
-1525.33603515829

> <r_j_Solvation_Energy_(kcal/mol)>
-22.3140890547764

> <r_j_HOMO>
-0.266909891351804

> <r_j_LUMO>
-0.026513538949798

> <r_user_Boltzmann_Population>
13.8704557711159

> <s_m_subgroup_title>
14b_QMStage2-out

> <s_m_subgroupid>
tauto_PIT0202003_R_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
14b_5
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -4.2479    1.8268    2.4348 N   0  0  0  0  0  0
   -4.7474    0.6517    2.0155 C   0  0  0  0  0  0
   -4.4385   -0.6352    2.5372 C   0  0  0  0  0  0
   -3.4072   -0.6495    3.5251 C   0  0  0  0  0  0
   -2.9588    0.5427    4.0057 N   0  0  0  0  0  0
   -3.4008    1.6770    3.4591 C   0  0  0  0  0  0
   -5.3369   -1.5611    1.8636 C   0  0  0  0  0  0
   -6.0754   -0.7841    0.9199 C   0  0  0  0  0  0
   -5.6914    0.5420    1.0280 N   0  0  0  0  0  0
   -7.0384   -1.3350    0.0735 C   0  0  0  0  0  0
   -7.2772   -2.6986    0.2099 C   0  0  0  0  0  0
   -6.6217   -3.4941    1.1605 C   0  0  0  0  0  0
   -5.6609   -2.9229    1.9913 C   0  0  0  0  0  0
   -8.4777   -3.4570   -0.8426 Cl  0  0  0  0  0  0
   -2.8215   -1.7679    4.0646 N   0  0  0  0  0  0
   -2.6244   -2.9901    3.2618 C   0  0  1  0  0  0
   -1.9140   -1.5754    5.2048 C   0  0  0  0  0  0
   -2.9563   -4.2833    4.0237 C   0  0  0  0  0  0
   -2.7358   -5.4975    3.1070 C   0  0  0  0  0  0
   -1.3350   -5.4766    2.4852 C   0  0  0  0  0  0
   -1.1236   -4.2164    1.7538 N   0  0  0  0  0  0
   -1.1998   -3.0704    2.6733 C   0  0  0  0  0  0
    0.1125   -4.2193    0.9744 C   0  0  0  0  0  0
    0.0133   -3.2104   -0.1960 C   0  0  0  0  0  0
    1.2195   -3.2276   -1.0246 C   0  0  0  0  0  0
    2.1859   -3.2588   -1.6688 N   0  0  0  0  0  0
   -3.0037    2.5942    3.8919 H   0  0  0  0  0  0
   -6.0968    1.3306    0.5286 H   0  0  0  0  0  0
   -7.5792   -0.7297   -0.6462 H   0  0  0  0  0  0
   -6.8696   -4.5461    1.2519 H   0  0  0  0  0  0
   -5.2000   -3.5456    2.7468 H   0  0  0  0  0  0
   -3.2789   -2.9198    2.3961 H   0  0  0  0  0  0
   -2.4000   -0.9722    5.9733 H   0  0  0  0  0  0
   -0.9825   -1.0755    4.9149 H   0  0  0  0  0  0
   -1.6706   -2.5498    5.6293 H   0  0  0  0  0  0
   -2.3045   -4.3795    4.9010 H   0  0  0  0  0  0
   -3.9856   -4.2514    4.3993 H   0  0  0  0  0  0
   -2.8730   -6.4274    3.6701 H   0  0  0  0  0  0
   -3.4793   -5.4937    2.2996 H   0  0  0  0  0  0
   -1.2248   -6.3110    1.7836 H   0  0  0  0  0  0
   -0.5736   -5.6145    3.2780 H   0  0  0  0  0  0
   -0.9926   -2.1426    2.1302 H   0  0  0  0  0  0
   -0.4469   -3.1552    3.4791 H   0  0  0  0  0  0
    1.0030   -3.9940    1.5875 H   0  0  0  0  0  0
    0.2588   -5.2204    0.5562 H   0  0  0  0  0  0
   -0.8522   -3.4596   -0.8216 H   0  0  0  0  0  0
   -0.1304   -2.1858    0.1673 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 27  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 28  1  0  0  0
 10 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 30  1  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 32  1  0  0  0
 16 18  1  0  0  0
 16 22  1  0  0  0
 17 35  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 37  1  0  0  0
 18 36  1  0  0  0
 18 19  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 45  1  0  0  0
 23 44  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 25  1  0  0  0
 25 26  3  0  0  0
M  END
> <s_m_entry_id>
226

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf

> <s_m_Source_File>
tauto_PIT0202003_R_QMStage2-out.mae

> <i_m_Source_File_Index>
5

> <r_ff_Potential_Energy-OPLS3e>
42.7411460104726

> <r_ff_RMS_Derivative-OPLS3e>
0.0479057318812194

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylOKFtDSDNdKVtDQEhdNFtDSDJdW0NIMl1bQ0gyXU4oW0NIMl00KVtDSDJdW0NIMl1DI04=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.5314

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5314

> <r_epik_State_Penalty>
  0.5384

> <r_epik_Charging_Adjusted_Penalty>
0.538428322952473

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
55.785655

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202003-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
PIT0202003_R_1_1_12_2_3_5

> <s_j_original_title>
PIT0202003_R

> <s_j_jname>
PIT0202003_R_3_2_2_water_1_M06-2X_cc-pVTZ-f_isomer3

> <r_NDDO_NDDO_Heat_of_Formation>
98.3753458030988

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
3.47643215932709

> <r_NDDO_Dipole_X>
-2.69961320378909

> <r_NDDO_Dipole_Y>
-1.32102648570311

> <r_NDDO_Dipole_Z>
1.7471571573279

> <r_NDDO_HOMO_Energy>
-8.85987102143944

> <r_NDDO_LUMO_Energy>
-0.889609163143791

> <r_mmod_Potential_Energy-OPLS-2005>
-318.129150390625

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0459880381822586

> <i_mmod_Times_Found-OPLS-2005>
27

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
0.3016357421875

> <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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_3_2_2_water_1_M06-2X_cc-pVTZ-f_isomer3.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_3_2_2_water_1_M06-2X_cc-pVTZ-f_isomer3.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_3_2_2_water_1_M06-2X_cc-pVTZ-f_isomer3.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_3_2_2_water_1_M06-2X_cc-pVTZ-f_isomer3.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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>
778

> <i_j_Geometry_convergence_category>
0

> <r_j_Gas_Phase_Energy>
-1525.30065818817

> <r_j_Solution_Phase_Energy>
-1525.33589107262

> <r_j_Solvation_Energy_(kcal/mol)>
-22.108968649581

> <r_j_HOMO>
-0.26725064599448

> <r_j_LUMO>
-0.0266601997645684

> <r_user_Boltzmann_Population>
11.9072724234387

> <s_m_subgroup_title>
14b_QMStage2-out

> <s_m_subgroupid>
tauto_PIT0202003_R_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
14b_6
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.9670    0.7157    0.3454 N   0  0  0  0  0  0
   -4.9451    0.1499    1.0744 C   0  0  0  0  0  0
   -4.9669   -1.1828    1.5666 C   0  0  0  0  0  0
   -3.7776   -1.9341    1.3298 C   0  0  0  0  0  0
   -2.8406   -1.4048    0.4950 N   0  0  0  0  0  0
   -2.9856   -0.1522    0.0645 C   0  0  0  0  0  0
   -6.2887   -1.3768    2.1403 C   0  0  0  0  0  0
   -6.9588   -0.1212    2.0256 C   0  0  0  0  0  0
   -6.1179    0.7835    1.3966 N   0  0  0  0  0  0
   -8.2694    0.0784    2.4613 C   0  0  0  0  0  0
   -8.9196   -1.0287    2.9968 C   0  0  0  0  0  0
   -8.3213   -2.2937    3.0845 C   0  0  0  0  0  0
   -7.0095   -2.4690    2.6510 C   0  0  0  0  0  0
  -10.5833   -0.8409    3.5659 Cl  0  0  0  0  0  0
   -3.4946   -3.1585    1.8714 N   0  0  0  0  0  0
   -2.3398   -3.9247    1.3577 C   0  0  1  0  0  0
   -4.0183   -3.5580    3.1798 C   0  0  0  0  0  0
   -2.5411   -5.4426    1.4656 C   0  0  0  0  0  0
   -1.3018   -6.1455    0.8881 C   0  0  0  0  0  0
   -0.0165   -5.6489    1.5591 C   0  0  0  0  0  0
    0.1164   -4.1873    1.4204 N   0  0  0  0  0  0
   -1.0277   -3.5063    2.0481 C   0  0  0  0  0  0
    1.3943   -3.7214    1.9598 C   0  0  0  0  0  0
    1.7200   -2.2888    1.4719 C   0  0  0  0  0  0
    3.0538   -1.8677    1.9035 C   0  0  0  0  0  0
    4.1131   -1.5491    2.2590 N   0  0  0  0  0  0
   -2.1946    0.2171   -0.5867 H   0  0  0  0  0  0
   -6.3503    1.7369    1.1272 H   0  0  0  0  0  0
   -8.7608    1.0414    2.3733 H   0  0  0  0  0  0
   -8.8840   -3.1321    3.4816 H   0  0  0  0  0  0
   -6.5768   -3.4602    2.6967 H   0  0  0  0  0  0
   -2.2416   -3.6697    0.3007 H   0  0  0  0  0  0
   -4.5409   -2.7270    3.6495 H   0  0  0  0  0  0
   -3.1888   -3.8348    3.8381 H   0  0  0  0  0  0
   -4.6921   -4.4185    3.1111 H   0  0  0  0  0  0
   -2.6631   -5.7437    2.5136 H   0  0  0  0  0  0
   -3.4486   -5.7452    0.9312 H   0  0  0  0  0  0
   -1.3834   -7.2297    1.0229 H   0  0  0  0  0  0
   -1.2371   -5.9562   -0.1909 H   0  0  0  0  0  0
    0.8559   -6.1233    1.0955 H   0  0  0  0  0  0
   -0.0197   -5.9477    2.6261 H   0  0  0  0  0  0
   -0.9201   -2.4255    1.9387 H   0  0  0  0  0  0
   -1.0774   -3.7302    3.1316 H   0  0  0  0  0  0
    1.4197   -3.7479    3.0646 H   0  0  0  0  0  0
    2.1821   -4.3950    1.6061 H   0  0  0  0  0  0
    1.6703   -2.2505    0.3767 H   0  0  0  0  0  0
    1.0016   -1.5575    1.8603 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 27  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 28  1  0  0  0
 10 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 30  1  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 32  1  0  0  0
 16 18  1  0  0  0
 16 22  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 37  1  0  0  0
 18 36  1  0  0  0
 18 19  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 45  1  0  0  0
 23 44  1  0  0  0
 23 24  1  0  0  0
 24 47  1  0  0  0
 24 46  1  0  0  0
 24 25  1  0  0  0
 25 26  3  0  0  0
M  END
> <s_m_entry_id>
227

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf

> <s_m_Source_File>
tauto_PIT0202003_R_QMStage2-out.mae

> <i_m_Source_File_Index>
6

> <r_ff_Potential_Energy-OPLS3e>
42.7411460104726

> <r_ff_RMS_Derivative-OPLS3e>
0.0479057318812194

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylOKFtDSDNdKVtDQEhdNFtDSDJdW0NIMl1bQ0gyXU4oW0NIMl00KVtDSDJdW0NIMl1DI04=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.5314

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5314

> <r_epik_State_Penalty>
  0.5384

> <r_epik_Charging_Adjusted_Penalty>
0.538428322952473

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
55.785655

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202003-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
PIT0202003_R_1_1_20_6_6_6

> <s_j_original_title>
PIT0202003_R

> <s_j_jname>
PIT0202003_R_6_2_2_water_1_M06-2X_cc-pVTZ-f_isomer6

> <r_NDDO_NDDO_Heat_of_Formation>
99.3870506030653

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
4.42276523310012

> <r_NDDO_Dipole_X>
-4.06549661992221

> <r_NDDO_Dipole_Y>
-1.2754837696195

> <r_NDDO_Dipole_Z>
1.18563514369198

> <r_NDDO_HOMO_Energy>
-8.78138721906905

> <r_NDDO_LUMO_Energy>
-0.866467830454993

> <r_mmod_Potential_Energy-OPLS-2005>
-309.034393310547

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.04025799036026

> <i_mmod_Times_Found-OPLS-2005>
21

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
9.39639282226562

> <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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_6_2_2_water_1_M06-2X_cc-pVTZ-f_isomer6.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_6_2_2_water_1_M06-2X_cc-pVTZ-f_isomer6.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_6_2_2_water_1_M06-2X_cc-pVTZ-f_isomer6.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_6_2_2_water_1_M06-2X_cc-pVTZ-f_isomer6.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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>
778

> <i_j_Geometry_convergence_category>
0

> <r_j_Gas_Phase_Energy>
-1525.30166933303

> <r_j_Solution_Phase_Energy>
-1525.33580941642

> <r_j_Solvation_Energy_(kcal/mol)>
-21.4232256335024

> <r_j_HOMO>
-0.264626981106536

> <r_j_LUMO>
-0.0235095908174202

> <r_user_Boltzmann_Population>
10.9207127905341

> <s_m_subgroup_title>
14b_QMStage2-out

> <s_m_subgroupid>
tauto_PIT0202003_R_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
14b_7
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -5.7384   -3.1270    4.3195 N   0  0  0  0  0  0
   -6.0147   -2.3215    3.2807 C   0  0  0  0  0  0
   -5.0568   -1.6523    2.4770 C   0  0  0  0  0  0
   -3.7020   -1.8145    2.8617 C   0  0  0  0  0  0
   -3.4127   -2.6685    3.8770 N   0  0  0  0  0  0
   -4.4212   -3.2643    4.5232 C   0  0  0  0  0  0
   -5.7958   -1.0134    1.4077 C   0  0  0  0  0  0
   -7.1731   -1.2881    1.6594 C   0  0  0  0  0  0
   -7.2764   -2.0708    2.8019 N   0  0  0  0  0  0
   -8.1914   -0.8288    0.8227 C   0  0  0  0  0  0
   -7.7922   -0.1012   -0.2950 C   0  0  0  0  0  0
   -6.4479    0.1577   -0.6023 C   0  0  0  0  0  0
   -5.4463   -0.3024    0.2488 C   0  0  0  0  0  0
   -9.0368    0.5121   -1.3908 Cl  0  0  0  0  0  0
   -2.6601   -1.1574    2.2322 N   0  0  0  0  0  0
   -1.2880   -1.7054    2.3808 C   0  0  1  0  0  0
   -2.7859    0.2998    2.0708 C   0  0  0  0  0  0
   -0.2206   -0.8238    1.7090 C   0  0  0  0  0  0
    1.1558   -1.4949    1.8328 C   0  0  0  0  0  0
    1.1392   -2.9221    1.2832 C   0  0  0  0  0  0
    0.0992   -3.7137    1.9601 N   0  0  0  0  0  0
   -1.2243   -3.1102    1.7458 C   0  0  0  0  0  0
    0.1206   -5.1199    1.5586 C   0  0  0  0  0  0
    1.2813   -5.8703    2.2563 C   0  0  0  0  0  0
    1.2715   -7.2962    1.9272 C   0  0  0  0  0  0
    1.2462   -8.4249    1.6525 N   0  0  0  0  0  0
   -4.1329   -3.9353    5.3308 H   0  0  0  0  0  0
   -8.1314   -2.4659    3.1873 H   0  0  0  0  0  0
   -9.2371   -1.0338    1.0251 H   0  0  0  0  0  0
   -6.1953    0.7107   -1.5008 H   0  0  0  0  0  0
   -4.4088   -0.1210   -0.0070 H   0  0  0  0  0  0
   -1.0418   -1.7988    3.4474 H   0  0  0  0  0  0
   -2.4102    0.6314    1.0998 H   0  0  0  0  0  0
   -2.2312    0.8242    2.8599 H   0  0  0  0  0  0
   -3.8287    0.5965    2.1587 H   0  0  0  0  0  0
   -0.4696   -0.6945    0.6468 H   0  0  0  0  0  0
   -0.1789    0.1714    2.1598 H   0  0  0  0  0  0
    1.9081   -0.9054    1.2968 H   0  0  0  0  0  0
    1.4574   -1.5230    2.8876 H   0  0  0  0  0  0
    2.1163   -3.3899    1.4421 H   0  0  0  0  0  0
    0.9664   -2.9019    0.1887 H   0  0  0  0  0  0
   -1.9757   -3.7605    2.1983 H   0  0  0  0  0  0
   -1.4699   -3.0130    0.6703 H   0  0  0  0  0  0
   -0.8227   -5.5849    1.8631 H   0  0  0  0  0  0
    0.2032   -5.2460    0.4640 H   0  0  0  0  0  0
    2.2572   -5.4659    1.9621 H   0  0  0  0  0  0
    1.1914   -5.7541    3.3434 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 27  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 28  1  0  0  0
 10 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 30  1  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 32  1  0  0  0
 16 18  1  0  0  0
 16 22  1  0  0  0
 17 35  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 37  1  0  0  0
 18 36  1  0  0  0
 18 19  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 23 24  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 25  1  0  0  0
 25 26  3  0  0  0
M  END
> <s_m_entry_id>
228

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf

> <s_m_Source_File>
tauto_PIT0202003_R_QMStage2-out.mae

> <i_m_Source_File_Index>
7

> <r_ff_Potential_Energy-OPLS3e>
42.7411460104726

> <r_ff_RMS_Derivative-OPLS3e>
0.0479057318812194

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylOKFtDSDNdKVtDQEhdNFtDSDJdW0NIMl1bQ0gyXU4oW0NIMl00KVtDSDJdW0NIMl1DI04=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.5314

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5314

> <r_epik_State_Penalty>
  0.5384

> <r_epik_Charging_Adjusted_Penalty>
0.538428322952473

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
55.785655

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202003-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
PIT0202003_R_1_1_18_7_7_7

> <s_j_original_title>
PIT0202003_R

> <s_j_jname>
PIT0202003_R_7_2_2_water_1_M06-2X_cc-pVTZ-f_isomer7

> <r_NDDO_NDDO_Heat_of_Formation>
103.076641609121

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
2.38732868538526

> <r_NDDO_Dipole_X>
-0.0649638483095511

> <r_NDDO_Dipole_Y>
2.33156734033237

> <r_NDDO_Dipole_Z>
-0.508833654519353

> <r_NDDO_HOMO_Energy>
-8.86476703690094

> <r_NDDO_LUMO_Energy>
-0.973503749698

> <r_mmod_Potential_Energy-OPLS-2005>
-310.704833984375

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0281959977000952

> <i_mmod_Times_Found-OPLS-2005>
19

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
7.7259521484375

> <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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_7_2_2_water_1_M06-2X_cc-pVTZ-f_isomer7.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_7_2_2_water_1_M06-2X_cc-pVTZ-f_isomer7.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_7_2_2_water_1_M06-2X_cc-pVTZ-f_isomer7.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_7_2_2_water_1_M06-2X_cc-pVTZ-f_isomer7.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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>
778

> <i_j_Geometry_convergence_category>
3

> <r_j_Gas_Phase_Energy>
-1525.29834395203

> <r_j_Solution_Phase_Energy>
-1525.33104657075

> <r_j_Solvation_Energy_(kcal/mol)>
-20.5212029441006

> <r_j_HOMO>
-0.269578231353442

> <r_j_LUMO>
-0.0287557896122752

> <r_user_Boltzmann_Population>
0.0703677911150548

> <s_m_subgroup_title>
14b_QMStage2-out

> <s_m_subgroupid>
tauto_PIT0202003_R_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
14b_8
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -5.7934   -3.3063    3.9447 N   0  0  0  0  0  0
   -5.9310   -2.4180    2.9470 C   0  0  0  0  0  0
   -4.8785   -1.6733    2.3546 C   0  0  0  0  0  0
   -3.5916   -1.8657    2.9116 C   0  0  0  0  0  0
   -3.4371   -2.7962    3.8888 N   0  0  0  0  0  0
   -4.5183   -3.4496    4.3304 C   0  0  0  0  0  0
   -5.4627   -0.9518    1.2437 C   0  0  0  0  0  0
   -6.8549   -1.2638    1.2584 C   0  0  0  0  0  0
   -7.1112   -2.1410    2.3041 N   0  0  0  0  0  0
   -7.7454   -0.7491    0.3153 C   0  0  0  0  0  0
   -7.1990    0.0758   -0.6640 C   0  0  0  0  0  0
   -5.8312    0.3797   -0.7371 C   0  0  0  0  0  0
   -4.9592   -0.1376    0.2176 C   0  0  0  0  0  0
   -8.2773    0.7609   -1.8866 Cl  0  0  0  0  0  0
   -2.4770   -1.1676    2.4786 N   0  0  0  0  0  0
   -1.1414   -1.7601    2.7330 C   0  0  1  0  0  0
   -2.5711    0.2995    2.4555 C   0  0  0  0  0  0
    0.0142   -0.8518    2.2802 C   0  0  0  0  0  0
    1.3519   -1.5773    2.4995 C   0  0  0  0  0  0
    1.3761   -2.9487    1.8195 C   0  0  0  0  0  0
    0.2433   -3.7638    2.2854 N   0  0  0  0  0  0
   -1.0263   -3.0954    1.9714 C   0  0  0  0  0  0
    0.2975   -5.1231    1.7486 C   0  0  0  0  0  0
   -0.5798   -6.0840    2.5877 C   0  0  0  0  0  0
   -0.4544   -7.4663    2.1248 C   0  0  0  0  0  0
   -0.3413   -8.5567    1.7402 N   0  0  0  0  0  0
   -4.3383   -4.1810    5.1168 H   0  0  0  0  0  0
   -8.0042   -2.5804    2.5168 H   0  0  0  0  0  0
   -8.8039   -0.9846    0.3356 H   0  0  0  0  0  0
   -5.4601    1.0112   -1.5374 H   0  0  0  0  0  0
   -3.9002    0.0811    0.1434 H   0  0  0  0  0  0
   -1.0235   -1.9640    3.8061 H   0  0  0  0  0  0
   -2.1298    0.7314    3.3640 H   0  0  0  0  0  0
   -3.6148    0.6069    2.4249 H   0  0  0  0  0  0
   -2.0607    0.7225    1.5864 H   0  0  0  0  0  0
   -0.1045   -0.6137    1.2142 H   0  0  0  0  0  0
    0.0207    0.0944    2.8285 H   0  0  0  0  0  0
    2.1755   -0.9652    2.1154 H   0  0  0  0  0  0
    1.5228   -1.7121    3.5753 H   0  0  0  0  0  0
    2.3088   -3.4726    2.0584 H   0  0  0  0  0  0
    1.3484   -2.8181    0.7194 H   0  0  0  0  0  0
   -1.8529   -3.7481    2.2527 H   0  0  0  0  0  0
   -1.1240   -2.8906    0.8871 H   0  0  0  0  0  0
   -0.0098   -5.1733    0.6881 H   0  0  0  0  0  0
    1.3345   -5.4712    1.7961 H   0  0  0  0  0  0
   -0.2811   -6.0307    3.6417 H   0  0  0  0  0  0
   -1.6402   -5.8120    2.5328 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 27  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 28  1  0  0  0
 10 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 30  1  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 32  1  0  0  0
 16 18  1  0  0  0
 16 22  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 17 33  1  0  0  0
 18 37  1  0  0  0
 18 36  1  0  0  0
 18 19  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 45  1  0  0  0
 23 44  1  0  0  0
 23 24  1  0  0  0
 24 47  1  0  0  0
 24 46  1  0  0  0
 24 25  1  0  0  0
 25 26  3  0  0  0
M  END
> <s_m_entry_id>
229

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf

> <s_m_Source_File>
tauto_PIT0202003_R_QMStage2-out.mae

> <i_m_Source_File_Index>
8

> <r_ff_Potential_Energy-OPLS3e>
42.7411460104726

> <r_ff_RMS_Derivative-OPLS3e>
0.0479057318812194

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylOKFtDSDNdKVtDQEhdNFtDSDJdW0NIMl1bQ0gyXU4oW0NIMl00KVtDSDJdW0NIMl1DI04=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.5314

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5314

> <r_epik_State_Penalty>
  0.5384

> <r_epik_Charging_Adjusted_Penalty>
0.538428322952473

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
55.785655

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202003-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
PIT0202003_R_1_1_19_8_8_8

> <s_j_original_title>
PIT0202003_R

> <s_j_jname>
PIT0202003_R_8_2_2_water_1_M06-2X_cc-pVTZ-f_isomer8

> <r_NDDO_NDDO_Heat_of_Formation>
103.170721798117

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
2.43056299413452

> <r_NDDO_Dipole_X>
-0.267016845007647

> <r_NDDO_Dipole_Y>
2.38420335322142

> <r_NDDO_Dipole_Z>
-0.389759981817087

> <r_NDDO_HOMO_Energy>
-8.9053694320728

> <r_NDDO_LUMO_Energy>
-1.01536666660411

> <r_mmod_Potential_Energy-OPLS-2005>
-310.700958251953

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0475786700844765

> <i_mmod_Times_Found-OPLS-2005>
6

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
7.72982788085938

> <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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_8_2_2_water_1_M06-2X_cc-pVTZ-f_isomer8.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_8_2_2_water_1_M06-2X_cc-pVTZ-f_isomer8.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_8_2_2_water_1_M06-2X_cc-pVTZ-f_isomer8.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_8_2_2_water_1_M06-2X_cc-pVTZ-f_isomer8.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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>
778

> <i_j_Geometry_convergence_category>
3

> <r_j_Gas_Phase_Energy>
-1525.29894553725

> <r_j_Solution_Phase_Energy>
-1525.33072464374

> <r_j_Solvation_Energy_(kcal/mol)>
-19.9416902688518

> <r_j_HOMO>
-0.269913904304511

> <r_j_LUMO>
-0.0293225765969962

> <r_user_Boltzmann_Population>
0.0500368144420441

> <s_m_subgroup_title>
14b_QMStage2-out

> <s_m_subgroupid>
tauto_PIT0202003_R_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
14b_9
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -3.7328    1.6807    3.2081 N   0  0  0  0  0  0
   -4.1126    0.6679    2.4144 C   0  0  0  0  0  0
   -4.1313   -0.7061    2.7798 C   0  0  0  0  0  0
   -3.6649   -1.0126    4.0793 C   0  0  0  0  0  0
   -3.3425    0.0166    4.9095 N   0  0  0  0  0  0
   -3.3958    1.2675    4.4388 C   0  0  0  0  0  0
   -4.7606   -1.4075    1.6815 C   0  0  0  0  0  0
   -5.0347   -0.4265    0.6847 C   0  0  0  0  0  0
   -4.6220    0.8163    1.1487 N   0  0  0  0  0  0
   -5.6450   -0.7484   -0.5291 C   0  0  0  0  0  0
   -5.9875   -2.0852   -0.7162 C   0  0  0  0  0  0
   -5.7618   -3.0780    0.2520 C   0  0  0  0  0  0
   -5.1508   -2.7367    1.4569 C   0  0  0  0  0  0
   -6.7537   -2.5543   -2.2371 Cl  0  0  0  0  0  0
   -3.6218   -2.2885    4.6158 N   0  0  0  0  0  0
   -2.8452   -3.4355    4.0635 C   0  0  1  0  0  0
   -4.0092   -2.4035    6.0274 C   0  0  0  0  0  0
   -1.8130   -3.9491    5.0983 C   0  0  0  0  0  0
   -0.9981   -5.1241    4.5371 C   0  0  0  0  0  0
   -0.3607   -4.7800    3.1910 C   0  0  0  0  0  0
   -1.4093   -4.3242    2.2708 N   0  0  0  0  0  0
   -2.0666   -3.1105    2.7742 C   0  0  0  0  0  0
   -0.9600   -4.1809    0.8856 C   0  0  0  0  0  0
   -2.1048   -4.5778   -0.0802 C   0  0  0  0  0  0
   -1.7337   -4.4073   -1.4858 C   0  0  0  0  0  0
   -1.4197   -4.2660   -2.5956 N   0  0  0  0  0  0
   -3.1184    2.0501    5.1435 H   0  0  0  0  0  0
   -4.7536    1.7099    0.6790 H   0  0  0  0  0  0
   -5.8467    0.0024   -1.2858 H   0  0  0  0  0  0
   -6.0697   -4.1002    0.0599 H   0  0  0  0  0  0
   -4.9930   -3.4999    2.2113 H   0  0  0  0  0  0
   -3.5436   -4.2558    3.8381 H   0  0  0  0  0  0
   -4.3932   -3.4144    6.2018 H   0  0  0  0  0  0
   -4.8137   -1.6960    6.2379 H   0  0  0  0  0  0
   -3.1897   -2.2125    6.7302 H   0  0  0  0  0  0
   -1.1438   -3.1164    5.3560 H   0  0  0  0  0  0
   -2.3014   -4.2692    6.0215 H   0  0  0  0  0  0
   -0.2224   -5.4124    5.2555 H   0  0  0  0  0  0
   -1.6548   -5.9931    4.4023 H   0  0  0  0  0  0
    0.1262   -5.6636    2.7636 H   0  0  0  0  0  0
    0.4221   -4.0086    3.3296 H   0  0  0  0  0  0
   -2.7248   -2.7386    1.9951 H   0  0  0  0  0  0
   -1.3342   -2.3080    2.9860 H   0  0  0  0  0  0
   -0.6120   -3.1603    0.6556 H   0  0  0  0  0  0
   -0.1123   -4.8503    0.7124 H   0  0  0  0  0  0
   -2.3800   -5.6257    0.0905 H   0  0  0  0  0  0
   -3.0009   -3.9762    0.1096 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 27  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 28  1  0  0  0
 10 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 30  1  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 32  1  0  0  0
 16 22  1  0  0  0
 16 18  1  0  0  0
 17 34  1  0  0  0
 17 33  1  0  0  0
 17 35  1  0  0  0
 18 37  1  0  0  0
 18 36  1  0  0  0
 18 19  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 23 45  1  0  0  0
 23 44  1  0  0  0
 23 24  1  0  0  0
 24 47  1  0  0  0
 24 46  1  0  0  0
 24 25  1  0  0  0
 25 26  3  0  0  0
M  END
> <s_m_entry_id>
230

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf

> <s_m_Source_File>
tauto_PIT0202003_R_QMStage2-out.mae

> <i_m_Source_File_Index>
9

> <r_ff_Potential_Energy-OPLS3e>
42.7411460104726

> <r_ff_RMS_Derivative-OPLS3e>
0.0479057318812194

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylOKFtDSDNdKVtDQEhdNFtDSDJdW0NIMl1bQ0gyXU4oW0NIMl00KVtDSDJdW0NIMl1DI04=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.5314

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5314

> <r_epik_State_Penalty>
  0.5384

> <r_epik_Charging_Adjusted_Penalty>
0.538428322952473

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
55.785655

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202003-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
PIT0202003_R_1_1_17_9_9_9

> <s_j_original_title>
PIT0202003_R

> <s_j_jname>
PIT0202003_R_9_2_2_water_1_M06-2X_cc-pVTZ-f_isomer9

> <r_NDDO_NDDO_Heat_of_Formation>
105.43171257482

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
4.1266805089356

> <r_NDDO_Dipole_X>
-3.64445470595563

> <r_NDDO_Dipole_Y>
-1.08435978148971

> <r_NDDO_Dipole_Z>
1.60362270604854

> <r_NDDO_HOMO_Energy>
-9.06869838416754

> <r_NDDO_LUMO_Energy>
-1.06253513798659

> <r_mmod_Potential_Energy-OPLS-2005>
-310.980834960938

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0441442020237446

> <i_mmod_Times_Found-OPLS-2005>
34

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
7.449951171875

> <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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_9_2_2_water_1_M06-2X_cc-pVTZ-f_isomer9.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_9_2_2_water_1_M06-2X_cc-pVTZ-f_isomer9.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_9_2_2_water_1_M06-2X_cc-pVTZ-f_isomer9.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_9_2_2_water_1_M06-2X_cc-pVTZ-f_isomer9.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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>
778

> <i_j_Geometry_convergence_category>
4

> <r_j_Gas_Phase_Energy>
-1525.28996988787

> <r_j_Solution_Phase_Energy>
-1525.32235245597

> <r_j_Solvation_Energy_(kcal/mol)>
-20.3203681469836

> <r_j_HOMO>
-0.269386418956367

> <r_j_LUMO>
-0.0323856723797608

> <r_user_Boltzmann_Population>
7.04919338927376e-06

> <s_m_subgroup_title>
14b_QMStage2-out

> <s_m_subgroupid>
tauto_PIT0202003_R_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
14b_10
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
   -4.2958    1.7359    3.3181 N   0  0  0  0  0  0
   -4.5961    0.7072    2.5113 C   0  0  0  0  0  0
   -4.4163   -0.6707    2.8178 C   0  0  0  0  0  0
   -3.8420   -0.9546    4.0806 C   0  0  0  0  0  0
   -3.5944    0.0843    4.9264 N   0  0  0  0  0  0
   -3.8296    1.3318    4.5084 C   0  0  0  0  0  0
   -5.0293   -1.4076    1.7303 C   0  0  0  0  0  0
   -5.4966   -0.4321    0.8007 C   0  0  0  0  0  0
   -5.2087    0.8346    1.2911 N   0  0  0  0  0  0
   -6.1555   -0.7768   -0.3807 C   0  0  0  0  0  0
   -6.3461   -2.1379   -0.6061 C   0  0  0  0  0  0
   -5.9217   -3.1302    0.2914 C   0  0  0  0  0  0
   -5.2655   -2.7644    1.4638 C   0  0  0  0  0  0
   -7.1707   -2.6416   -2.0859 Cl  0  0  0  0  0  0
   -3.6126   -2.2231    4.5849 N   0  0  0  0  0  0
   -2.7781   -3.2799    3.9510 C   0  0  1  0  0  0
   -3.9146   -2.4128    6.0096 C   0  0  0  0  0  0
   -1.6748   -3.7581    4.9276 C   0  0  0  0  0  0
   -0.7955   -4.8384    4.2839 C   0  0  0  0  0  0
   -0.2418   -4.3810    2.9362 C   0  0  0  0  0  0
   -1.3541   -3.9694    2.0671 N   0  0  0  0  0  0
   -2.0787   -2.8309    2.6526 C   0  0  0  0  0  0
   -0.9342   -3.7069    0.6916 C   0  0  0  0  0  0
   -0.6328   -5.0352   -0.0475 C   0  0  0  0  0  0
   -0.3508   -4.8120   -1.4656 C   0  0  0  0  0  0
   -0.1292   -4.6186   -2.5896 N   0  0  0  0  0  0
   -3.6041    2.1208    5.2244 H   0  0  0  0  0  0
   -5.4884    1.7203    0.8746 H   0  0  0  0  0  0
   -6.5066   -0.0271   -1.0815 H   0  0  0  0  0  0
   -6.1096   -4.1754    0.0695 H   0  0  0  0  0  0
   -4.9516   -3.5342    2.1601 H   0  0  0  0  0  0
   -3.4169   -4.1427    3.7091 H   0  0  0  0  0  0
   -3.0778   -2.1736    6.6760 H   0  0  0  0  0  0
   -4.2025   -3.4574    6.1692 H   0  0  0  0  0  0
   -4.7633   -1.7840    6.2848 H   0  0  0  0  0  0
   -1.0608   -2.8893    5.2029 H   0  0  0  0  0  0
   -2.1044   -4.1562    5.8498 H   0  0  0  0  0  0
    0.0302   -5.0945    4.9576 H   0  0  0  0  0  0
   -1.3845   -5.7518    4.1317 H   0  0  0  0  0  0
    0.3099   -5.2009    2.4666 H   0  0  0  0  0  0
    0.4759   -3.5491    3.0786 H   0  0  0  0  0  0
   -2.7957   -2.4818    1.9145 H   0  0  0  0  0  0
   -1.4084   -1.9811    2.8836 H   0  0  0  0  0  0
   -1.7514   -3.1985    0.1698 H   0  0  0  0  0  0
   -0.0521   -3.0441    0.6319 H   0  0  0  0  0  0
    0.2325   -5.5510    0.3854 H   0  0  0  0  0  0
   -1.4938   -5.7094    0.0425 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 27  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 28  1  0  0  0
 10 29  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 30  1  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 32  1  0  0  0
 16 22  1  0  0  0
 16 18  1  0  0  0
 17 35  1  0  0  0
 17 34  1  0  0  0
 17 33  1  0  0  0
 18 37  1  0  0  0
 18 36  1  0  0  0
 18 19  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 19 20  1  0  0  0
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M  END
> <s_m_entry_id>
231

> <s_m_entry_name>
entry

> <s_m_Source_Path>
/Users/tpantsar/Documents/Projects/GSK3/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf

> <s_m_Source_File>
tauto_PIT0202003_R_QMStage2-out.mae

> <i_m_Source_File_Index>
10

> <r_ff_Potential_Energy-OPLS3e>
42.7411460104726

> <r_ff_RMS_Derivative-OPLS3e>
0.0479057318812194

> <b_ff_Minimization_Converged-OPLS3e>
1

> <i_lp_mmshare_version>
44012

> <s_epik_input>
W2NIXTFbY0hdYyhDbClbY0hdYyhbbkhdMiljMWMoYzIzKWMobltjSF1uMylOKFtDSDNdKVtDQEhdNFtDSDJdW0NIMl1bQ0gyXU4oW0NIMl00KVtDSDJdW0NIMl1DI04=

> <s_epik_cmdline>
J2VwaWtfcHl0aG9uJywgJy1waCcsICc3LjAnLCAnLXRuJywgJzgnLCAnLW1hJywgJzIwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic=

> <r_epik_Ionization_Penalty>
  0.5314

> <r_epik_Ionization_Penalty_Charging>
  0.0000

> <r_epik_Ionization_Penalty_Neutral>
  0.5314

> <r_epik_State_Penalty>
  0.5384

> <r_epik_Charging_Adjusted_Penalty>
0.538428322952473

> <i_epik_Tot_Q>
0

> <i_epik_Tot_abs_Q>
0

> <i_f3d_flags>
0

> <s_lp_Force_Field>
OPLS3e

> <r_lp_Energy>
55.785655

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
PIT0202003-3

> <s_m_job_name>
lp_Pits

> <s_j_genealogy>
PIT0202003_R_1_1_16_10_10_10

> <s_j_original_title>
PIT0202003_R

> <s_j_jname>
PIT0202003_R_10_2_2_water_1_M06-2X_cc-pVTZ-f_isomer10

> <r_NDDO_NDDO_Heat_of_Formation>
105.479634793577

> <s_NDDO_SemiEmpirical_Method>
PM3

> <r_NDDO_Dipole>
4.12136219249977

> <r_NDDO_Dipole_X>
-3.43897874701637

> <r_NDDO_Dipole_Y>
-1.66384357198992

> <r_NDDO_Dipole_Z>
1.54618112369929

> <r_NDDO_HOMO_Energy>
-9.03654407818824

> <r_NDDO_LUMO_Energy>
-1.0298671009548

> <r_mmod_Potential_Energy-OPLS-2005>
-311.568115234375

> <b_mmod_Minimization_Converged-OPLS-2005>
1

> <r_mmod_RMS_Derivative-OPLS-2005>
0.0406162180006504

> <i_mmod_Times_Found-OPLS-2005>
32

> <r_mmod_Relative_Potential_Energy-OPLS-2005>
6.8626708984375

> <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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_10_2_2_water_1_M06-2X_cc-pVTZ-f_isomer10.in

> <s_j_Jaguar_restart_input_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_10_2_2_water_1_M06-2X_cc-pVTZ-f_isomer10.01.mae

> <s_j_Jaguar_output_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_10_2_2_water_1_M06-2X_cc-pVTZ-f_isomer10.out

> <s_j_Jaguar_log_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_10_2_2_water_1_M06-2X_cc-pVTZ-f_isomer10.log

> <s_j_Jaguar_mae_file>
/home/linuxpro/Documents/Panzer/Stani/tauto_PIT0202003_R/tauto_PIT0202003_R_AutoConf/QMStage2_workdir/PIT0202003_R_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>
778

> <i_j_Geometry_convergence_category>
3

> <r_j_Gas_Phase_Energy>
-1525.28876949831

> <r_j_Solution_Phase_Energy>
-1525.32215941991

> <r_j_Solvation_Energy_(kcal/mol)>
-20.9524920092804

> <r_j_HOMO>
-0.268609627597638

> <r_j_LUMO>
-0.030845781680617

> <r_user_Boltzmann_Population>
5.74571568681308e-06

> <s_m_subgroup_title>
14b_QMStage2-out

> <s_m_subgroupid>
tauto_PIT0202003_R_QMStage2-out-imp1

> <b_m_subgroup_collapsed>
0

$$$$
