:488: RuntimeWarning: to-Python converter for std::vector > already registered; second conversion method ignored. 2026-07-03 15:11:22 INFO fes_ml.log ╔══════════════════════════════════════════════════════╗ 2026-07-03 15:11:22 INFO fes_ml.log ║ ║ 2026-07-03 15:11:22 INFO fes_ml.log ║ ███████ ███████ ███████ ███ ███ ██ ║ 2026-07-03 15:11:22 INFO fes_ml.log ║ ██ ██ ██ ████ ████ ██ ║ 2026-07-03 15:11:22 INFO fes_ml.log ║ █████ █████ ███████ █████ ██ ████ ██ ██ ║ 2026-07-03 15:11:22 INFO fes_ml.log ║ ██ ██ ██ ██ ██ ██ ██ ║ 2026-07-03 15:11:22 INFO fes_ml.log ║ ██ ███████ ███████ ██ ██ ███████ ║ 2026-07-03 15:11:22 INFO fes_ml.log ║ ║ 2026-07-03 15:11:22 INFO fes_ml.log ║ version: 0.2.2 ║ 2026-07-03 15:11:22 INFO fes_ml.log ║ ║ 2026-07-03 15:11:22 INFO fes_ml.log ╚══════════════════════════════════════════════════════╝ 2026-07-03 15:11:22 WARNING fes_ml.fes Attempted to restart from fes.pickle but the file does not exist. Restarting from scratch. 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.openff_strategy 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.openff_strategy ==================================================================================================== 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy +--------------------------------------------------------------------------------------------------+ 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy OpenFF creation settings 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy +--------------------------------------------------------------------------------------------------+ 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy self: 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy alchemical_atoms: None 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy lambda_schedule: 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy ChargeScaling: 1.0 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy LJSoftCore: 1.0 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy MLCorrection: 1.0 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy sdf_file_ligand: None 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy sdf_file_solvent: None 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy smiles_ligand: c1ccccc1 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy smiles_solvent: [H:2][O:1][H:3] 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy temperature: 298.15 K 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy pressure: 1.0 atm 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy mdconfig_dict: 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy periodic: True 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy constraints: h-bonds 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy vdw_method: cutoff 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy vdw_cutoff: 12.0 angstrom 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy mixing_rule: lorentz-berthelot 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy switching_function: True 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy switching_distance: 11.0 angstrom 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy coul_method: pme 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy coul_cutoff: 12.0 angstrom 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy packmol_kwargs: None 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy hydrogen_mass: 1.007947 Da 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy forcefields: ['openff_unconstrained-2.0.0.offxml', 'opc.offxml'] 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy remove_constraints: True 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy integrator: None 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy friction: 1.0 /ps 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy timestep: 2.0 fs 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy topology_pdb: None 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy write_pdb: True 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy write_system_xml: True 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy partial_charges_method: am1bcc 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy keep_tmp_files: True 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy modifications_kwargs: 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy MLPotential: 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy name: mace-off23-small 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy args: () 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy kwargs: 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy mdconfig_kwargs: 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy periodic: True 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy constraints: h-bonds 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy vdw_method: cutoff 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy vdw_cutoff: 12.0 angstrom 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy mixing_rule: lorentz-berthelot 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy switching_function: True 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy switching_distance: 11.0 angstrom 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy coul_method: pme 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy coul_cutoff: 12.0 angstrom 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.base_strategy +--------------------------------------------------------------------------------------------------+ 2026-07-03 15:11:22 DEBUG fes_ml.alchemical.strategies.openff_strategy Generating conformers for the ligand. 2026-07-03 15:11:23 DEBUG fes_ml.alchemical.strategies.openff_strategy Solvating the system. 2026-07-03 15:11:24 INFO openff.toolkit.typing.engines.smirnoff.parameters Attempting to up-convert vdW section from 0.3 to 0.4 2026-07-03 15:11:24 INFO openff.toolkit.typing.engines.smirnoff.parameters Successfully up-converted vdW section from 0.3 to 0.4. `method="cutoff"` is now split into `periodic_method="cutoff"` and `nonperiodic_method="no-cutoff"`. 2026-07-03 15:11:24 INFO openff.toolkit.typing.engines.smirnoff.parameters Attempting to up-convert Electrostatics section from 0.3 to 0.4 2026-07-03 15:11:24 INFO openff.toolkit.typing.engines.smirnoff.parameters Successfully up-converted Electrostatics section from 0.3 to 0.4. `method="PME"` is now split into `periodic_potential="Ewald3D-ConductingBoundary"`, `nonperiodic_potential="Coulomb"`, and `exception_potential="Coulomb"`. 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters Finding matches for BondHandler 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#6X4:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#6X3:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#6X3:2]=[#8X1+0] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#6X3:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]:[#6X3:2] : 12 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]=[#6X3:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6:1]-[#7:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#7X3:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#7X3:2]-[#6X3]=[#8X1+0] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1](=[#8X1+0])-[#7X3:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#7X2:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]:[#7X2,#7X3+1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]=[#7X2,#7X3+1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6:1]-[#8:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#8X1-1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#8X2H0:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#8X2:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#8X2H1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3a:1]-[#8X2H0:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1](=[#8X1])-[#8X2H0:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6:1]=[#8X1+0,#8X2+1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1](~[#8X1])~[#8X1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]~[#8X2+1:2]~[#6X3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X2:1]-[#6:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X2:1]-[#6X4:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X2:1]=[#6X3:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6:1]#[#7:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X2:1]#[#6X2:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X2:1]-[#8X2:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X2:1]-[#7:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X2:1]=[#7:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16:1]=[#6:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X2:1]=[#16:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7:1]-[#7:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7X3:1]-[#7X2:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7X2:1]-[#7X2:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7:1]:[#7:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7:1]=[#7:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7+1:1]=[#7-1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7:1]#[#7:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7:1]-[#8X2:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7:1]~[#8X1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X2:1]-[#8X2:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16:1]-[#6:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16:1]-[#1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16:1]-[#16:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16:1]-[#9:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16:1]-[#17:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16:1]-[#35:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16:1]-[#53:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X2,#16X1-1,#16X3+1:1]-[#6X4:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X2,#16X1-1,#16X3+1:1]-[#6X3:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X2:1]-[#7:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X2:1]-[#8X2:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X2:1]=[#8X1,#7X2:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X4,#16X3!+1:1]-[#6:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X4,#16X3:1]~[#7:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X4,#16X3:1]-[#8X2:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X4,#16X3:1]~[#8X1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#15:1]-[#1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#15:1]~[#6:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#15:1]-[#7:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#15:1]=[#7:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#15:1]~[#8X2:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#15:1]~[#8X1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16:1]-[#15:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#15:1]=[#16X1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6:1]-[#9:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#9:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6:1]-[#17:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#17:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6:1]-[#35:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#35:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6:1]-[#53:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#53:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7:1]-[#9:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7:1]-[#17:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7:1]-[#35:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7:1]-[#53:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#15:1]-[#9:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#15:1]-[#17:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#15:1]-[#35:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#15:1]-[#53:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#1:2] : 6 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X2:1]-[#1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7:1]-[#1:2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8:1]-[#1:2] : 2000 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters 2012 matches identified 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters Finding matches for ConstraintHandler 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2H2+0:2]-[#1] : 2000 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2H2+0]-[#1:2] : 2000 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2H2+0:2]-[#1] : 2000 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2H2+0]-[#1:2] : 2000 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters 3000 matches identified 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters Finding matches for AngleHandler 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X4:2]-[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4:2]-[#1:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*;r3:1]1~;@[*;r3:2]~;@[*;r3:3]1 : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*;r3:1]~;@[*;r3:2]~;!@[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~;!@[*;r3:2]~;!@[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[*;r3:2]~;!@[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6r4:1]-;@[#6r4:2]-;@[#6r4:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [!#1:1]-[#6r4:2]-;!@[!#1:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [!#1:1]-[#6r4:2]-;!@[#1:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X3:2]~[*:3] : 36 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X3:2]~[*:3] : 12 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X3:2]-[#1:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*;r6:1]~;@[*;r5:2]~;@[*;r5;x2:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~;!@[*;X3;r5:2]~;@[*;r5:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X1:1]~[#6X3:2]~[#8:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X2:2]~[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X2:2]~[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#7X4,#7X3,#7X2-1:2]-[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#7X4,#7X3,#7X2-1:2]-[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X3$(*~[#6X3,#6X2,#7X2+0]):2]~[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#7X3$(*~[#6X3,#6X2,#7X2+0]):2]-[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X2+0:2]~[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X2+0:2]~[#6X2:3](~[#16X1]) : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#7X2+0:2]~[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6,#7,#8:1]-[#7X3:2](~[#8X1])~[#8X1:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X1:1]~[#7X3:2]~[#8X1:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X2:2]~[#7X1:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#8:2]-[*:3] : 2000 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3,#7:1]~;@[#8;r:2]~;@[#6X3,#7:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#8X2+1:2]=[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#16X4:2]~[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#16X4,#16X3+0:2]-[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#16X3$(*~[#8X1,#7X2]):2]~[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#16X2,#16X3+1:2]~[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]=[#16X2:2]=[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]=[#16X2:2]=[#8:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#16X2:2]-[#6X3:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#16X2:2]-[#6X4:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#16X2:2]-[#1:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#15:2]~[*:3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters 1018 matches identified 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters Finding matches for ProperTorsionHandler 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4:2]-[#6X4:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#6X4:2]-[#6X4:3]-[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4:2]-[#6X4:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4:2]-[#6X4:3]-[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X2:1]-[#6X4:2]-[#6X4:3]-[#8X2:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#9:1]-[#6X4:2]-[#6X4:3]-[#9:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#17:1]-[#6X4:2]-[#6X4:3]-[#17:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#35:1]-[#6X4:2]-[#6X4:3]-[#35:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4:2]-[#6X4:3]-[#8X2:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4:2]-[#6X4:3]-[#9:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4:2]-[#6X4:3]-[#17:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4:2]-[#6X4:3]-[#35:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4:2]-[#6X4;r3:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4:2]-[#6X4;r3:3]-[#6X4;r3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4;r3:2]-@[#6X4;r3:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4;r3:1]-[#6X4;r3:2]-[#6X4;r3:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X3:2]-[#6X4:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4:2]-[#6X3:3]=[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4:2]-[#6X3:3]=[#8X1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4:2]-[#6X3:3]=[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#6X4:2]-[#6X3:3]=[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7X3:1]-[#6X4:2]-[#6X3:3]-[#7X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#6X4:2]-[#6X3:3]-[#7X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X4,#7X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X2,#16X1-1,#16X3+1:1]-[#6X3:2]-[#6X4:3]-[#7X3$(*-[#6X3,#6X2]):4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4;r3:2]-[#6X3:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#6X4;r3:2]-[#6X3:3]-[#7X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#6X4;r3:2]-[#6X3:3]=[#8X1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7X3:1]-[#6X4;r3:2]-[#6X3:3]~[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]~[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#6X3;r6:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r5:3]-;@[#6X3;r5:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r5:3]=;@[#6X3;r5:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]-[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3;r6:3]:[#7X2;r6:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]=[#7X2:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]-[#8X2:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4;r3:1]-;@[#6X4;r3:2]-[#6X3:3]=[#8X1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X3:2]-[#6X3:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X3:2]:[#6X3:3]~[*:4] : 48 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-,:[#6X3:2]=[#6X3:3]-,:[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#6X3:2]=[#6X3:3]-[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X3:2]-[#6X3$(*=[#8,#16,#7]):3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]=[#6X3:2]-[#6X3:3]=[#8X1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7a:2]:[#6a:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4:2]-[#7X4:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4:2]-[#7X3:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4:2]-[#7X3:3]-[#7X2:4]=[#6] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4:2]-[#7X3:3]-[#7X2:4]=[#6] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4:2]-[#7X3:3]-[#7X2:4]=[#7X2,#8X1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4:2]-[#7X3:3]-[#7X2:4]=[#7X2,#8X1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4:2]-[#7X3$(*@1-[*]=,:[*][*]=,:[*]@1):3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4:2]-[#7X3$(*@1-[*]=,:[*][*]=,:[*]@1):3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#6X4:2]-[#7X4,#7X3:3]-[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [!#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [!#1:1]-[#7X4,#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#7X4:2]-[#6X3:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4:2]-[#7X3$(*~[#6X3,#6X2]):3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4:2]-[#7X3$(*~[#8X1]):3]~[#8X1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#7X3:2]-[#6X4:3]-[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#6X4:2]-[#7X3:3]-[#6X3:4]=[#8,#16,#7] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X2H0:1]-[#6X4:2]-[#7X3:3]-[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#7X3:2]-[#6X4;r3:3]-[#6X4;r3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X2:2]-[#6X4:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]=[#7X2,#7X3+1:2]-[#6X4:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]=[#7X2,#7X3+1:2]-[#6X4:3]-[#6X3,#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X3,#7X2-1:2]-[#6X3:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X3,#7X2-1:2]-!@[#6X3:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#7X3:2]-[#6X3$(*=[#8,#16,#7]):3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#7X3:2]-[#6X3:3]=[#8,#16,#7:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#6,#1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#6,#1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#7X3:2]-!@[#6X3:3](=[#8,#16,#7:4])-[#7X3] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#7X3;r5:2]-@[#6X3;r5:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X1:1]~[#7X3:2]~[#6X3:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]=[#7X2,#7X3+1:2]-[#6X3:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]=[#7X2,#7X3+1:2]-[#6X3:3]=,:[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X2,#7X3$(*~[#8X1]):2]:[#6X3:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]:[#7X2:2]:[#6X3:3]:[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-,:[#6X3:2]=[#7X2:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#7X3+1:2]=,:[#6X3:3]-,:[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X4,#16X3+0:1]-[#7X2:2]=[#6X3:3]-[#7X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16X4,#16X3+0:1]-[#7X2:2]=[#6X3:3]-[#16X2,#16X3+1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7X2:1]~[#7X2:2]-[#6X3:3]~[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7X2:1]~[#7X2:2]-[#6X4:3]-[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7X2:1]~[#7X2:2]-[#6X4:3]~[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4:2]-[#8X2:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#6X4:2]-[#8X2H1:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#6X4:2]-[#8X2H0:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#6X4:2]-[#8X2H0:3]-[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#6X4:2]-[#8X2:3]-[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#8X2:2]-[#6X4:3]-[#8X2:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#8X2:2]-[#6X4:3]-[#7X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#8X2:2]-[#6X4;r3:3]-@[#6X4;r3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#8X2:2]-[#6X4;r3:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2:2]-[#6X4;r3:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2:2]-[#6X4;r3:3]-[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2:2]-[#6X4;r3:3]-[#6X4;r3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X3:2]-[#8X2:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X3:2]-[#8X2:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X3:2](=[#8,#16,#7])-[#8X2H0:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X3:2](=[#8,#16,#7])-[#8:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2:2]-[#6X3:3]=[#8X1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8,#16,#7:1]=[#6X3:2]-[#8X2H0:3]-[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#8X2:2]@[#6X3:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#8X2+1:2]=[#6X3:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]=[#8X2+1:2]-[#6:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#16:2]=,:[#6:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#16X2,#16X3+1:2]-[#6:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#16X2,#16X3+1:2]-[#6:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-@[#16X2,#16X1-1,#16X3+1:2]-@[#6X3,#7X2;r5:3]=@[#6,#7;r5:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#16X4,#16X3!+1:2]-[#6X4:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#16X4,#16X3+0:2]-[#6X4:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#16X4,#16X3+0:2]-[#6X4:3]~[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#16X4,#16X3+0:2]-[#6X3:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6:1]-[#16X4,#16X3+0:2]-[#6X3:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#15:2]-[#6:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#15:2]-[#6X3:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#8:2]-[#8:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#8:2]-[#8H1:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#8X2:2]-[#7:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#8X2r5:2]-;@[#7X3r5:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#8X2r5:2]-;@[#7X2r5:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#7X4,#7X3:2]-[#7X4,#7X3:3]-[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#7X4,#7X3:2]-[#7X3$(*~[#6X3,#6X2]):3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#7X3$(*-[#6X3,#6X2]):2]-[#7X3$(*-[#6X3,#6X2]):3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#7X3$(*-[#6X3,#6X2])r5:2]-@[#7X3$(*-[#6X3,#6X2])r5:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]@[#7X2:2]@[#7X2:3]@[#7X2,#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X2:2]-[#7X3:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]=[#7X2:2]-[#7X2:3]=[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X2:2]=,:[#7X2:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X3+1:2]=,:[#7X2:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#16X2,#16X3+1:2]-[!#6:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#16X4,#16X3+0:2]-[#7:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X1:1]~[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#1:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X1:1]~[#16X4,#16X3+0:2]-[#7X4,#7X3:3]-[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X1:1]~[#16X4,#16X3+0:2]-[#7X3:3]-[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X1:1]~[#16X4,#16X3+0:2]-[#7X3:3]-[#7X2:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#16X4,#16X3+0:2]=,:[#7X2:3]-,:[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1]-[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X1:1]~[#16X4,#16X3+0:2]-[#7X2:3]~[#6X3:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#16X4,#16X3+0:2]-[#8X2:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#16X2,#16X3+1:2]-[#16X2,#16X3+1:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#8X2:2]-[#15:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X2:1]-[#15:2]-[#8X2:3]-[#6X4:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X3:2]-[#15:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[#7:2]-[#15:3]=[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X3:1]-[#7:2]-[#15:3]=[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7:2]=[#15:3]~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]-[*:2]#[*:3]-[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[*:2]-[*:3]#[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[*:2]=[#6,#7,#16,#15;X2:3]=[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters 24 matches identified 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters Finding matches for ImproperTorsionHandler 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X3:2](~[*:3])~[*:4] : 36 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X3:2](~[#8X1:3])~[#8:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X3$(*~[#15,#16](!-[*])):2](~[*:3])~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X3$(*~[#6X3]):2](~[*:3])~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X3$(*~[#7X2]):2](~[*:3])~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#7X3$(*@1-[*]=,:[*][*]=,:[*]@1):2](~[*:3])~[*:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [*:1]~[#6X3:2](=[#7X2,#7X3+1:3])~[#7:4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters 6 matches identified 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters Finding matches for vdWHandler 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1] : 2006 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4]-[#7,#8,#9,#16,#17,#35] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4](-[#7,#8,#9,#16,#17,#35])-[#7,#8,#9,#16,#17,#35] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4](-[#7,#8,#9,#16,#17,#35])(-[#7,#8,#9,#16,#17,#35])-[#7,#8,#9,#16,#17,#35] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X4]~[*+1,*+2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X3] : 6 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X3]~[#7,#8,#9,#16,#17,#35] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X3](~[#7,#8,#9,#16,#17,#35])~[#7,#8,#9,#16,#17,#35] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#6X2] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#7] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8] : 2000 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#16] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6:1] : 6 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#6X4:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8:1] : 1000 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X2H0+0:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#8X2H1+0:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#7:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#16:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#15:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#9:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#17:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#35:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#53:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#3+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#11+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#19+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#37+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#55+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#9X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#17X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#35X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#53X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1]-[#8X2H2+0:1]-[#1] : 1000 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2H2+0]-[#1] : 2000 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1]-[#8X2H2+0:1]-[#1] : 1000 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2H2+0]-[#1] : 2000 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#3X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#11X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#19X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#37X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#55X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#81X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#29X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#47X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#9X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#17X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#35X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#53X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#4X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#29X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#28X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#78X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#30X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#27X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#46X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#47X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#24X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#26X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#12X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#23X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#25X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#80X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#48X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#70X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#20X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#50X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#82X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#63X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#38X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#62X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#56X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#88X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#13X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#26X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#24X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#49X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#81X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#39X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#57X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#58X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#59X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#60X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#62X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#63X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#64X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#65X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#66X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#68X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#69X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#71X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#72X0+4:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#40X0+4:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#58X0+4:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#92X0+4:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#94X0+4:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#90X0+4:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters 3012 matches identified 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters Finding matches for LibraryChargeHandler 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#3+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#11+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#19+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#37+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#55+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#9X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#17X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#35X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#53X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1]-[#8X2H2+0:1]-[#1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2H2+0]-[#1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1]-[#8X2H2+0:1]-[#1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2H2+0]-[#1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#3X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#11X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#19X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#37X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#55X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#81X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#29X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#47X0+1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#9X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#17X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#35X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#53X0-1:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#4X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#29X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#28X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#78X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#30X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#27X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#46X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#47X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#24X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#26X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#12X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#23X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#25X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#80X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#48X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#70X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#20X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#50X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#82X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#63X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#38X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#62X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#56X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#88X0+2:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#13X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#26X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#24X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#49X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#81X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#39X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#57X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#58X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#59X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#60X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#62X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#63X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#64X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#65X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#66X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#68X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#69X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#71X0+3:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#72X0+4:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#40X0+4:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#58X0+4:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#92X0+4:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#94X0+4:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#90X0+4:1] : 0 matches 2026-07-03 15:11:25 DEBUG openff.toolkit.typing.engines.smirnoff.parameters 0 matches identified 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._nonbonded Charge section ToolkitAM1BCC, using charge method am1bcc, applied to molecule with Hill formula C6H6 and InChIKey UHOVQNZJYSORNB-UHFFFAOYSA-N 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters Finding matches for LibraryChargeHandler 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#3+1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#11+1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#19+1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#37+1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#55+1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#9X0-1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#17X0-1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#35X0-1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#53X0-1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1]-[#8X2H2+0:1]-[#1] : 1 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2H2+0]-[#1] : 2 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1]-[#8X2H2+0:1]-[#1] : 1 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#1:1]-[#8X2H2+0]-[#1] : 2 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#3X0+1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#11X0+1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#19X0+1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#37X0+1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#55X0+1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#81X0+1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#29X0+1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#47X0+1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#9X0-1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#17X0-1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#35X0-1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#53X0-1:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#4X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#29X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#28X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#78X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#30X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#27X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#46X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#47X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#24X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#26X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#12X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#23X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#25X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#80X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#48X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#70X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#20X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#50X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#82X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#63X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#38X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#62X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#56X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#88X0+2:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#13X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#26X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#24X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#49X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#81X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#39X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#57X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#58X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#59X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#60X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#62X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#63X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#64X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#65X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#66X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#68X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#69X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#71X0+3:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#72X0+4:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#40X0+4:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#58X0+4:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#92X0+4:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#94X0+4:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters [#90X0+4:1] : 0 matches 2026-07-03 15:11:26 DEBUG openff.toolkit.typing.engines.smirnoff.parameters 3 matches identified 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._nonbonded Charge section LibraryCharges, applied to molecule with Hill formula H2O and InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (12, 13, 14) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (15, 16, 17) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (18, 19, 20) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (21, 22, 23) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (24, 25, 26) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (27, 28, 29) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (30, 31, 32) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (33, 34, 35) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (36, 37, 38) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (39, 40, 41) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (42, 43, 44) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (45, 46, 47) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (48, 49, 50) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (51, 52, 53) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (54, 55, 56) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (57, 58, 59) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (60, 61, 62) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (63, 64, 65) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (66, 67, 68) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (69, 70, 71) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (72, 73, 74) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (75, 76, 77) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (78, 79, 80) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (81, 82, 83) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (84, 85, 86) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (87, 88, 89) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (90, 91, 92) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (93, 94, 95) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (96, 97, 98) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (99, 100, 101) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (102, 103, 104) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (105, 106, 107) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (108, 109, 110) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (111, 112, 113) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (114, 115, 116) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (117, 118, 119) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (120, 121, 122) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (123, 124, 125) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (126, 127, 128) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (129, 130, 131) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (132, 133, 134) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (135, 136, 137) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (138, 139, 140) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (141, 142, 143) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (144, 145, 146) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (147, 148, 149) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (150, 151, 152) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (153, 154, 155) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (156, 157, 158) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (159, 160, 161) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (162, 163, 164) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (165, 166, 167) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (168, 169, 170) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (171, 172, 173) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (174, 175, 176) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (177, 178, 179) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (180, 181, 182) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (183, 184, 185) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (186, 187, 188) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (189, 190, 191) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (192, 193, 194) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (195, 196, 197) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (198, 199, 200) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (201, 202, 203) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (204, 205, 206) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (207, 208, 209) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (210, 211, 212) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (213, 214, 215) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (216, 217, 218) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (219, 220, 221) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (222, 223, 224) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (225, 226, 227) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (228, 229, 230) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (231, 232, 233) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (234, 235, 236) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (237, 238, 239) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (240, 241, 242) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (243, 244, 245) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (246, 247, 248) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (249, 250, 251) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (252, 253, 254) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (255, 256, 257) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (258, 259, 260) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (261, 262, 263) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (264, 265, 266) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (267, 268, 269) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (270, 271, 272) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (273, 274, 275) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (276, 277, 278) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (279, 280, 281) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (282, 283, 284) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (285, 286, 287) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (288, 289, 290) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (291, 292, 293) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (294, 295, 296) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (297, 298, 299) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (300, 301, 302) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (303, 304, 305) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (306, 307, 308) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (309, 310, 311) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (312, 313, 314) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (315, 316, 317) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (318, 319, 320) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (321, 322, 323) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (324, 325, 326) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (327, 328, 329) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (330, 331, 332) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (333, 334, 335) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (336, 337, 338) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (339, 340, 341) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (342, 343, 344) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (345, 346, 347) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (348, 349, 350) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (351, 352, 353) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (354, 355, 356) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (357, 358, 359) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (360, 361, 362) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (363, 364, 365) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (366, 367, 368) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (369, 370, 371) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (372, 373, 374) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (375, 376, 377) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (378, 379, 380) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (381, 382, 383) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (384, 385, 386) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (387, 388, 389) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (390, 391, 392) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (393, 394, 395) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (396, 397, 398) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (399, 400, 401) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (402, 403, 404) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (405, 406, 407) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (408, 409, 410) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (411, 412, 413) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (414, 415, 416) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (417, 418, 419) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (420, 421, 422) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (423, 424, 425) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (426, 427, 428) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (429, 430, 431) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (432, 433, 434) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (435, 436, 437) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (438, 439, 440) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (441, 442, 443) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (444, 445, 446) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (447, 448, 449) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (450, 451, 452) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (453, 454, 455) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (456, 457, 458) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (459, 460, 461) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (462, 463, 464) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (465, 466, 467) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (468, 469, 470) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (471, 472, 473) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (474, 475, 476) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (477, 478, 479) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (480, 481, 482) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (483, 484, 485) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (486, 487, 488) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (489, 490, 491) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (492, 493, 494) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (495, 496, 497) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (498, 499, 500) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (501, 502, 503) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (504, 505, 506) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (507, 508, 509) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (510, 511, 512) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (513, 514, 515) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (516, 517, 518) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (519, 520, 521) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (522, 523, 524) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (525, 526, 527) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (528, 529, 530) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (531, 532, 533) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (534, 535, 536) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (537, 538, 539) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (540, 541, 542) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (543, 544, 545) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (546, 547, 548) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (549, 550, 551) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (552, 553, 554) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (555, 556, 557) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (558, 559, 560) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (561, 562, 563) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (564, 565, 566) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (567, 568, 569) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (570, 571, 572) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (573, 574, 575) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (576, 577, 578) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (579, 580, 581) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (582, 583, 584) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (585, 586, 587) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (588, 589, 590) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (591, 592, 593) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (594, 595, 596) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (597, 598, 599) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (600, 601, 602) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (603, 604, 605) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (606, 607, 608) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (609, 610, 611) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (612, 613, 614) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (615, 616, 617) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (618, 619, 620) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (621, 622, 623) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (624, 625, 626) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (627, 628, 629) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (630, 631, 632) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (633, 634, 635) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (636, 637, 638) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (639, 640, 641) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (642, 643, 644) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (645, 646, 647) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (648, 649, 650) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (651, 652, 653) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (654, 655, 656) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (657, 658, 659) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (660, 661, 662) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (663, 664, 665) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (666, 667, 668) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (669, 670, 671) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (672, 673, 674) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (675, 676, 677) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (678, 679, 680) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (681, 682, 683) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (684, 685, 686) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (687, 688, 689) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (690, 691, 692) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (693, 694, 695) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (696, 697, 698) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (699, 700, 701) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (702, 703, 704) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (705, 706, 707) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (708, 709, 710) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (711, 712, 713) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (714, 715, 716) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (717, 718, 719) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (720, 721, 722) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (723, 724, 725) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (726, 727, 728) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (729, 730, 731) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (732, 733, 734) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (735, 736, 737) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (738, 739, 740) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (741, 742, 743) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (744, 745, 746) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (747, 748, 749) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (750, 751, 752) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (753, 754, 755) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (756, 757, 758) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (759, 760, 761) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (762, 763, 764) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (765, 766, 767) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (768, 769, 770) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (771, 772, 773) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (774, 775, 776) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (777, 778, 779) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (780, 781, 782) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (783, 784, 785) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (786, 787, 788) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (789, 790, 791) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (792, 793, 794) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (795, 796, 797) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (798, 799, 800) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (801, 802, 803) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (804, 805, 806) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (807, 808, 809) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (810, 811, 812) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (813, 814, 815) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (816, 817, 818) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (819, 820, 821) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (822, 823, 824) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (825, 826, 827) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (828, 829, 830) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (831, 832, 833) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (834, 835, 836) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (837, 838, 839) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (840, 841, 842) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (843, 844, 845) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (846, 847, 848) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (849, 850, 851) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (852, 853, 854) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (855, 856, 857) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (858, 859, 860) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (861, 862, 863) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (864, 865, 866) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (867, 868, 869) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (870, 871, 872) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (873, 874, 875) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (876, 877, 878) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (879, 880, 881) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (882, 883, 884) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (885, 886, 887) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (888, 889, 890) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (891, 892, 893) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (894, 895, 896) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (897, 898, 899) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (900, 901, 902) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (903, 904, 905) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (906, 907, 908) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (909, 910, 911) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (912, 913, 914) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (915, 916, 917) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (918, 919, 920) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (921, 922, 923) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (924, 925, 926) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (927, 928, 929) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (930, 931, 932) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (933, 934, 935) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (936, 937, 938) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (939, 940, 941) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (942, 943, 944) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (945, 946, 947) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (948, 949, 950) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (951, 952, 953) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (954, 955, 956) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (957, 958, 959) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (960, 961, 962) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (963, 964, 965) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (966, 967, 968) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (969, 970, 971) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (972, 973, 974) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (975, 976, 977) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (978, 979, 980) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (981, 982, 983) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (984, 985, 986) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (987, 988, 989) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (990, 991, 992) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (993, 994, 995) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (996, 997, 998) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (999, 1000, 1001) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1002, 1003, 1004) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1005, 1006, 1007) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1008, 1009, 1010) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1011, 1012, 1013) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1014, 1015, 1016) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1017, 1018, 1019) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1020, 1021, 1022) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1023, 1024, 1025) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1026, 1027, 1028) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1029, 1030, 1031) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1032, 1033, 1034) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1035, 1036, 1037) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1038, 1039, 1040) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1041, 1042, 1043) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1044, 1045, 1046) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1047, 1048, 1049) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1050, 1051, 1052) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1053, 1054, 1055) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1056, 1057, 1058) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1059, 1060, 1061) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1062, 1063, 1064) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1065, 1066, 1067) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1068, 1069, 1070) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1071, 1072, 1073) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1074, 1075, 1076) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1077, 1078, 1079) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1080, 1081, 1082) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1083, 1084, 1085) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1086, 1087, 1088) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1089, 1090, 1091) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1092, 1093, 1094) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1095, 1096, 1097) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1098, 1099, 1100) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1101, 1102, 1103) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1104, 1105, 1106) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1107, 1108, 1109) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1110, 1111, 1112) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1113, 1114, 1115) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1116, 1117, 1118) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1119, 1120, 1121) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1122, 1123, 1124) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1125, 1126, 1127) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1128, 1129, 1130) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1131, 1132, 1133) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1134, 1135, 1136) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1137, 1138, 1139) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1140, 1141, 1142) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1143, 1144, 1145) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1146, 1147, 1148) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1149, 1150, 1151) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1152, 1153, 1154) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1155, 1156, 1157) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1158, 1159, 1160) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1161, 1162, 1163) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1164, 1165, 1166) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1167, 1168, 1169) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1170, 1171, 1172) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1173, 1174, 1175) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1176, 1177, 1178) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1179, 1180, 1181) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1182, 1183, 1184) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1185, 1186, 1187) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1188, 1189, 1190) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1191, 1192, 1193) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1194, 1195, 1196) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1197, 1198, 1199) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1200, 1201, 1202) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1203, 1204, 1205) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1206, 1207, 1208) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1209, 1210, 1211) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1212, 1213, 1214) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1215, 1216, 1217) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1218, 1219, 1220) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1221, 1222, 1223) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1224, 1225, 1226) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1227, 1228, 1229) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1230, 1231, 1232) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1233, 1234, 1235) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1236, 1237, 1238) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1239, 1240, 1241) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1242, 1243, 1244) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1245, 1246, 1247) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1248, 1249, 1250) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1251, 1252, 1253) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1254, 1255, 1256) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1257, 1258, 1259) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1260, 1261, 1262) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1263, 1264, 1265) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1266, 1267, 1268) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1269, 1270, 1271) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1272, 1273, 1274) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1275, 1276, 1277) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1278, 1279, 1280) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1281, 1282, 1283) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1284, 1285, 1286) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1287, 1288, 1289) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1290, 1291, 1292) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1293, 1294, 1295) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1296, 1297, 1298) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1299, 1300, 1301) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1302, 1303, 1304) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1305, 1306, 1307) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1308, 1309, 1310) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1311, 1312, 1313) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1314, 1315, 1316) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1317, 1318, 1319) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1320, 1321, 1322) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1323, 1324, 1325) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1326, 1327, 1328) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1329, 1330, 1331) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1332, 1333, 1334) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1335, 1336, 1337) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1338, 1339, 1340) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1341, 1342, 1343) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1344, 1345, 1346) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1347, 1348, 1349) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1350, 1351, 1352) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1353, 1354, 1355) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1356, 1357, 1358) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1359, 1360, 1361) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1362, 1363, 1364) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1365, 1366, 1367) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1368, 1369, 1370) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1371, 1372, 1373) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1374, 1375, 1376) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1377, 1378, 1379) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1380, 1381, 1382) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1383, 1384, 1385) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1386, 1387, 1388) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1389, 1390, 1391) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1392, 1393, 1394) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1395, 1396, 1397) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1398, 1399, 1400) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1401, 1402, 1403) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1404, 1405, 1406) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1407, 1408, 1409) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1410, 1411, 1412) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1413, 1414, 1415) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1416, 1417, 1418) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1419, 1420, 1421) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1422, 1423, 1424) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1425, 1426, 1427) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1428, 1429, 1430) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1431, 1432, 1433) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1434, 1435, 1436) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1437, 1438, 1439) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1440, 1441, 1442) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1443, 1444, 1445) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1446, 1447, 1448) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1449, 1450, 1451) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1452, 1453, 1454) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1455, 1456, 1457) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1458, 1459, 1460) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1461, 1462, 1463) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1464, 1465, 1466) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1467, 1468, 1469) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1470, 1471, 1472) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1473, 1474, 1475) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1476, 1477, 1478) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1479, 1480, 1481) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1482, 1483, 1484) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1485, 1486, 1487) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1488, 1489, 1490) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1491, 1492, 1493) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1494, 1495, 1496) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1497, 1498, 1499) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1500, 1501, 1502) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1503, 1504, 1505) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1506, 1507, 1508) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1509, 1510, 1511) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1512, 1513, 1514) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1515, 1516, 1517) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1518, 1519, 1520) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1521, 1522, 1523) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1524, 1525, 1526) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1527, 1528, 1529) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1530, 1531, 1532) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1533, 1534, 1535) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1536, 1537, 1538) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1539, 1540, 1541) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1542, 1543, 1544) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1545, 1546, 1547) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1548, 1549, 1550) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1551, 1552, 1553) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1554, 1555, 1556) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1557, 1558, 1559) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1560, 1561, 1562) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1563, 1564, 1565) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1566, 1567, 1568) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1569, 1570, 1571) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1572, 1573, 1574) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1575, 1576, 1577) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1578, 1579, 1580) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1581, 1582, 1583) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1584, 1585, 1586) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1587, 1588, 1589) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1590, 1591, 1592) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1593, 1594, 1595) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1596, 1597, 1598) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1599, 1600, 1601) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1602, 1603, 1604) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1605, 1606, 1607) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1608, 1609, 1610) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1611, 1612, 1613) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1614, 1615, 1616) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1617, 1618, 1619) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1620, 1621, 1622) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1623, 1624, 1625) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1626, 1627, 1628) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1629, 1630, 1631) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1632, 1633, 1634) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1635, 1636, 1637) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1638, 1639, 1640) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1641, 1642, 1643) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1644, 1645, 1646) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1647, 1648, 1649) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1650, 1651, 1652) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1653, 1654, 1655) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1656, 1657, 1658) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1659, 1660, 1661) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1662, 1663, 1664) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1665, 1666, 1667) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1668, 1669, 1670) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1671, 1672, 1673) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1674, 1675, 1676) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1677, 1678, 1679) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1680, 1681, 1682) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1683, 1684, 1685) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1686, 1687, 1688) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1689, 1690, 1691) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1692, 1693, 1694) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1695, 1696, 1697) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1698, 1699, 1700) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1701, 1702, 1703) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1704, 1705, 1706) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1707, 1708, 1709) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1710, 1711, 1712) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1713, 1714, 1715) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1716, 1717, 1718) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1719, 1720, 1721) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1722, 1723, 1724) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1725, 1726, 1727) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1728, 1729, 1730) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1731, 1732, 1733) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1734, 1735, 1736) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1737, 1738, 1739) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1740, 1741, 1742) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1743, 1744, 1745) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1746, 1747, 1748) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1749, 1750, 1751) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1752, 1753, 1754) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1755, 1756, 1757) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1758, 1759, 1760) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1761, 1762, 1763) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1764, 1765, 1766) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1767, 1768, 1769) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1770, 1771, 1772) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1773, 1774, 1775) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1776, 1777, 1778) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1779, 1780, 1781) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1782, 1783, 1784) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1785, 1786, 1787) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1788, 1789, 1790) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1791, 1792, 1793) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1794, 1795, 1796) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1797, 1798, 1799) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1800, 1801, 1802) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1803, 1804, 1805) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1806, 1807, 1808) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1809, 1810, 1811) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1812, 1813, 1814) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1815, 1816, 1817) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1818, 1819, 1820) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1821, 1822, 1823) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1824, 1825, 1826) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1827, 1828, 1829) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1830, 1831, 1832) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1833, 1834, 1835) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1836, 1837, 1838) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1839, 1840, 1841) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1842, 1843, 1844) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1845, 1846, 1847) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1848, 1849, 1850) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1851, 1852, 1853) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1854, 1855, 1856) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1857, 1858, 1859) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1860, 1861, 1862) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1863, 1864, 1865) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1866, 1867, 1868) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1869, 1870, 1871) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1872, 1873, 1874) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1875, 1876, 1877) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1878, 1879, 1880) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1881, 1882, 1883) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1884, 1885, 1886) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1887, 1888, 1889) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1890, 1891, 1892) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1893, 1894, 1895) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1896, 1897, 1898) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1899, 1900, 1901) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1902, 1903, 1904) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1905, 1906, 1907) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1908, 1909, 1910) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1911, 1912, 1913) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1914, 1915, 1916) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1917, 1918, 1919) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1920, 1921, 1922) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1923, 1924, 1925) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1926, 1927, 1928) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1929, 1930, 1931) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1932, 1933, 1934) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1935, 1936, 1937) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1938, 1939, 1940) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1941, 1942, 1943) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1944, 1945, 1946) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1947, 1948, 1949) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1950, 1951, 1952) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1953, 1954, 1955) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1956, 1957, 1958) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1959, 1960, 1961) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1962, 1963, 1964) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1965, 1966, 1967) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1968, 1969, 1970) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1971, 1972, 1973) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1974, 1975, 1976) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1977, 1978, 1979) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1980, 1981, 1982) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1983, 1984, 1985) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1986, 1987, 1988) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1989, 1990, 1991) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1992, 1993, 1994) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1995, 1996, 1997) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (1998, 1999, 2000) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2001, 2002, 2003) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2004, 2005, 2006) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2007, 2008, 2009) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2010, 2011, 2012) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2013, 2014, 2015) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2016, 2017, 2018) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2019, 2020, 2021) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2022, 2023, 2024) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2025, 2026, 2027) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2028, 2029, 2030) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2031, 2032, 2033) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2034, 2035, 2036) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2037, 2038, 2039) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2040, 2041, 2042) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2043, 2044, 2045) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2046, 2047, 2048) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2049, 2050, 2051) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2052, 2053, 2054) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2055, 2056, 2057) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2058, 2059, 2060) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2061, 2062, 2063) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2064, 2065, 2066) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2067, 2068, 2069) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2070, 2071, 2072) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2073, 2074, 2075) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2076, 2077, 2078) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2079, 2080, 2081) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2082, 2083, 2084) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2085, 2086, 2087) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2088, 2089, 2090) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2091, 2092, 2093) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2094, 2095, 2096) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2097, 2098, 2099) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2100, 2101, 2102) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2103, 2104, 2105) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2106, 2107, 2108) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2109, 2110, 2111) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2112, 2113, 2114) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2115, 2116, 2117) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2118, 2119, 2120) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2121, 2122, 2123) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2124, 2125, 2126) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2127, 2128, 2129) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2130, 2131, 2132) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2133, 2134, 2135) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2136, 2137, 2138) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2139, 2140, 2141) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2142, 2143, 2144) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2145, 2146, 2147) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2148, 2149, 2150) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2151, 2152, 2153) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2154, 2155, 2156) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2157, 2158, 2159) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2160, 2161, 2162) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2163, 2164, 2165) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2166, 2167, 2168) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2169, 2170, 2171) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2172, 2173, 2174) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2175, 2176, 2177) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2178, 2179, 2180) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2181, 2182, 2183) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2184, 2185, 2186) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2187, 2188, 2189) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2190, 2191, 2192) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2193, 2194, 2195) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2196, 2197, 2198) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2199, 2200, 2201) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2202, 2203, 2204) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2205, 2206, 2207) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2208, 2209, 2210) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2211, 2212, 2213) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2214, 2215, 2216) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2217, 2218, 2219) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2220, 2221, 2222) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2223, 2224, 2225) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2226, 2227, 2228) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2229, 2230, 2231) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2232, 2233, 2234) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2235, 2236, 2237) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2238, 2239, 2240) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2241, 2242, 2243) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2244, 2245, 2246) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2247, 2248, 2249) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2250, 2251, 2252) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2253, 2254, 2255) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2256, 2257, 2258) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2259, 2260, 2261) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2262, 2263, 2264) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2265, 2266, 2267) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2268, 2269, 2270) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2271, 2272, 2273) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2274, 2275, 2276) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2277, 2278, 2279) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2280, 2281, 2282) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2283, 2284, 2285) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2286, 2287, 2288) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2289, 2290, 2291) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2292, 2293, 2294) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2295, 2296, 2297) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2298, 2299, 2300) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2301, 2302, 2303) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2304, 2305, 2306) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2307, 2308, 2309) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2310, 2311, 2312) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2313, 2314, 2315) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2316, 2317, 2318) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2319, 2320, 2321) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2322, 2323, 2324) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2325, 2326, 2327) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2328, 2329, 2330) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2331, 2332, 2333) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2334, 2335, 2336) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2337, 2338, 2339) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2340, 2341, 2342) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2343, 2344, 2345) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2346, 2347, 2348) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2349, 2350, 2351) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2352, 2353, 2354) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2355, 2356, 2357) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2358, 2359, 2360) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2361, 2362, 2363) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2364, 2365, 2366) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2367, 2368, 2369) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2370, 2371, 2372) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2373, 2374, 2375) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2376, 2377, 2378) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2379, 2380, 2381) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2382, 2383, 2384) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2385, 2386, 2387) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2388, 2389, 2390) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2391, 2392, 2393) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2394, 2395, 2396) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2397, 2398, 2399) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2400, 2401, 2402) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2403, 2404, 2405) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2406, 2407, 2408) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2409, 2410, 2411) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2412, 2413, 2414) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2415, 2416, 2417) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2418, 2419, 2420) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2421, 2422, 2423) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2424, 2425, 2426) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2427, 2428, 2429) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2430, 2431, 2432) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2433, 2434, 2435) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2436, 2437, 2438) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2439, 2440, 2441) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2442, 2443, 2444) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2445, 2446, 2447) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2448, 2449, 2450) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2451, 2452, 2453) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2454, 2455, 2456) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2457, 2458, 2459) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2460, 2461, 2462) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2463, 2464, 2465) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2466, 2467, 2468) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2469, 2470, 2471) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2472, 2473, 2474) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2475, 2476, 2477) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2478, 2479, 2480) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2481, 2482, 2483) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2484, 2485, 2486) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2487, 2488, 2489) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2490, 2491, 2492) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2493, 2494, 2495) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2496, 2497, 2498) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2499, 2500, 2501) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2502, 2503, 2504) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2505, 2506, 2507) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2508, 2509, 2510) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2511, 2512, 2513) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2514, 2515, 2516) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2517, 2518, 2519) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2520, 2521, 2522) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2523, 2524, 2525) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2526, 2527, 2528) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2529, 2530, 2531) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2532, 2533, 2534) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2535, 2536, 2537) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2538, 2539, 2540) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2541, 2542, 2543) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2544, 2545, 2546) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2547, 2548, 2549) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2550, 2551, 2552) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2553, 2554, 2555) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2556, 2557, 2558) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2559, 2560, 2561) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2562, 2563, 2564) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2565, 2566, 2567) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2568, 2569, 2570) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2571, 2572, 2573) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2574, 2575, 2576) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2577, 2578, 2579) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2580, 2581, 2582) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2583, 2584, 2585) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2586, 2587, 2588) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2589, 2590, 2591) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2592, 2593, 2594) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2595, 2596, 2597) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2598, 2599, 2600) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2601, 2602, 2603) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2604, 2605, 2606) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2607, 2608, 2609) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2610, 2611, 2612) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2613, 2614, 2615) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2616, 2617, 2618) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2619, 2620, 2621) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2622, 2623, 2624) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2625, 2626, 2627) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2628, 2629, 2630) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2631, 2632, 2633) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2634, 2635, 2636) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2637, 2638, 2639) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2640, 2641, 2642) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2643, 2644, 2645) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2646, 2647, 2648) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2649, 2650, 2651) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2652, 2653, 2654) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2655, 2656, 2657) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2658, 2659, 2660) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2661, 2662, 2663) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2664, 2665, 2666) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2667, 2668, 2669) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2670, 2671, 2672) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2673, 2674, 2675) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2676, 2677, 2678) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2679, 2680, 2681) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2682, 2683, 2684) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2685, 2686, 2687) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2688, 2689, 2690) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2691, 2692, 2693) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2694, 2695, 2696) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2697, 2698, 2699) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2700, 2701, 2702) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2703, 2704, 2705) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2706, 2707, 2708) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2709, 2710, 2711) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2712, 2713, 2714) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2715, 2716, 2717) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2718, 2719, 2720) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2721, 2722, 2723) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2724, 2725, 2726) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2727, 2728, 2729) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2730, 2731, 2732) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2733, 2734, 2735) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2736, 2737, 2738) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2739, 2740, 2741) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2742, 2743, 2744) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2745, 2746, 2747) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2748, 2749, 2750) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2751, 2752, 2753) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2754, 2755, 2756) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2757, 2758, 2759) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2760, 2761, 2762) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2763, 2764, 2765) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2766, 2767, 2768) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2769, 2770, 2771) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2772, 2773, 2774) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2775, 2776, 2777) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2778, 2779, 2780) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2781, 2782, 2783) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2784, 2785, 2786) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2787, 2788, 2789) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2790, 2791, 2792) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2793, 2794, 2795) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2796, 2797, 2798) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2799, 2800, 2801) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2802, 2803, 2804) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2805, 2806, 2807) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2808, 2809, 2810) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2811, 2812, 2813) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2814, 2815, 2816) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2817, 2818, 2819) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2820, 2821, 2822) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2823, 2824, 2825) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2826, 2827, 2828) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2829, 2830, 2831) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2832, 2833, 2834) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2835, 2836, 2837) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2838, 2839, 2840) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2841, 2842, 2843) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2844, 2845, 2846) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2847, 2848, 2849) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2850, 2851, 2852) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2853, 2854, 2855) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2856, 2857, 2858) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2859, 2860, 2861) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2862, 2863, 2864) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2865, 2866, 2867) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2868, 2869, 2870) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2871, 2872, 2873) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2874, 2875, 2876) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2877, 2878, 2879) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2880, 2881, 2882) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2883, 2884, 2885) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2886, 2887, 2888) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2889, 2890, 2891) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2892, 2893, 2894) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2895, 2896, 2897) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2898, 2899, 2900) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2901, 2902, 2903) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2904, 2905, 2906) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2907, 2908, 2909) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2910, 2911, 2912) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2913, 2914, 2915) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2916, 2917, 2918) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2919, 2920, 2921) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2922, 2923, 2924) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2925, 2926, 2927) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2928, 2929, 2930) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2931, 2932, 2933) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2934, 2935, 2936) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2937, 2938, 2939) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2940, 2941, 2942) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2943, 2944, 2945) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2946, 2947, 2948) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2949, 2950, 2951) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2952, 2953, 2954) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2955, 2956, 2957) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2958, 2959, 2960) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2961, 2962, 2963) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2964, 2965, 2966) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2967, 2968, 2969) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2970, 2971, 2972) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2973, 2974, 2975) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2976, 2977, 2978) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2979, 2980, 2981) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2982, 2983, 2984) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2985, 2986, 2987) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2988, 2989, 2990) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2991, 2992, 2993) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2994, 2995, 2996) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (2997, 2998, 2999) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (3000, 3001, 3002) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (3003, 3004, 3005) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (3006, 3007, 3008) 2026-07-03 15:11:26 DEBUG openff.interchange.smirnoff._virtual_sites Charge section VirtualSites applied to virtual site with orientation atoms at topology indices (3009, 3010, 3011) 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy +--------------------------------------------------------------------------------------------------+ 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy MDConfig settings 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy +--------------------------------------------------------------------------------------------------+ 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy periodic: True 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy constraints: h-bonds 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy vdw_method: cutoff 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy vdw_cutoff: 12.0 angstrom 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy mixing_rule: lorentz-berthelot 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy switching_function: True 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy switching_distance: 11.0 angstrom 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy coul_method: pme 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy coul_cutoff: 12.0 angstrom 2026-07-03 15:11:26 DEBUG fes_ml.alchemical.strategies.base_strategy +--------------------------------------------------------------------------------------------------+ 2026-07-03 15:11:27 DEBUG fes_ml.alchemical.strategies.openff_strategy No alchemical atoms provided. Assuming the whole ligand is alchemical. 2026-07-03 15:11:27 DEBUG fes_ml.alchemical.strategies.openff_strategy Alchemical atoms: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11] 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.strategies.base_strategy 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.strategies.base_strategy ---------------------------------------------------------------------------------------------------- 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.strategies.base_strategy ENERGY DECOMPOSITION 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.strategies.base_strategy ---------------------------------------------------------------------------------------------------- 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.strategies.base_strategy Total potential energy: 87190.11038279074 kJ/mol 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.strategies.base_strategy Nonbonded force: 86549.03632912989 kJ/mol 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.strategies.base_strategy PeriodicTorsionForce: 0.0006958884274348517 kJ/mol 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.strategies.base_strategy HarmonicAngleForce: 270.6356433089501 kJ/mol 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.strategies.base_strategy HarmonicBondForce: 370.4379586040828 kJ/mol 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.strategies.base_strategy CMMotionRemover: 0.0 kJ/mol 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.strategies.base_strategy MonteCarloBarostat: 0.0 kJ/mol 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.strategies.base_strategy ---------------------------------------------------------------------------------------------------- 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.strategies.base_strategy 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.alchemist ---------------------------------------------------------------------------------------------------- 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.alchemist ⌬ ALCHEMIST ⌬ 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.alchemist ---------------------------------------------------------------------------------------------------- 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.alchemist Creating graph of alchemical modifications. using the following arguments: Namespace(smiles_ligand='c1ccccc1', folder='test', windows=11, timestep=2, use_mts=False, inner_steps=4, intermediate_steps=0, use_hmr=False, hmr_factor=3, dont_split_nonbonded=False) the lambda schedule is: {'ChargeScaling': [1.0, 0.75, 0.5, 0.25, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0], 'LJSoftCore': [1.0, 1.0, 1.0, 1.0, 1.0, 0.8333333333333334, 0.6666666666666667, 0.5, 0.33333333333333337, 0.16666666666666674, 0.0], 'MLCorrection': [1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0]} no mts setup... createing fes using the following kwargs: {'smiles_ligand': 'c1ccccc1', 'smiles_solvent': '[H:2][O:1][H:3]', 'integrator': None, 'forcefields': ['openff_unconstrained-2.0.0.offxml', 'opc.offxml'], 'temperature': Quantity(value=298.15, unit=kelvin), 'timestep': Quantity(value=2.0, unit=femtosecond), 'pressure': Quantity(value=1.0, unit=atmosphere), 'hydrogen_mass': Quantity(value=1.007947, unit=dalton), 'mdconfig_dict': {'periodic': True, 'constraints': 'h-bonds', 'vdw_method': 'cutoff', 'vdw_cutoff': , 'mixing_rule': 'lorentz-berthelot', 'switching_function': True, 'switching_distance': , 'coul_method': 'pme', 'coul_cutoff': }, 'modifications_kwargs': {'MLPotential': {'name': 'mace-off23-small'}}} ╭─────────────────────────────── Traceback (most recent call last) ────────────────────────────────╮ │ /projects/extern/nhr/nhr_ni/nhr_ni_test/nhr_ni_test_26808/dir.project/u26964/envs/fes-ml/lib/pyt │ │ hon3.12/site-packages/networkx/classes/digraph.py:610 in remove_node │ │ │ │ 607 │ │ │ │ 608 │ │ """ │ │ 609 │ │ try: │ │ ❱ 610 │ │ │ nbrs = self._succ[n] │ │ 611 │ │ │ del self._node[n] │ │ 612 │ │ except KeyError as err: # NetworkXError if n not in self │ │ 613 │ │ │ raise NetworkXError(f"The node {n} is not in the digraph.") from err │ ╰──────────────────────────────────────────────────────────────────────────────────────────────────╯ KeyError: 'IntraMolecularBondedRemoval' The above exception was the direct cause of the following exception: ╭─────────────────────────────── Traceback (most recent call last) ────────────────────────────────╮ │ /mnt/vast-nhr/projects/nhr_ni_test_26808/fes-ml/examples/openff_strategy/run_scripts/create_run_ │ │ system.py:340 in │ │ │ │ 337 │ ) │ │ 338 │ args = parser.parse_args() │ │ 339 │ │ │ ❱ 340 │ main(args) │ │ 341 │ │ │ │ /mnt/vast-nhr/projects/nhr_ni_test_26808/fes-ml/examples/openff_strategy/run_scripts/create_run_ │ │ system.py:135 in main │ │ │ │ 132 │ print("createing fes") │ │ 133 │ print(f"using the following kwargs: {create_alchemical_states_kwargs}") │ │ 134 │ fes = FES() │ │ ❱ 135 │ fes.create_alchemical_states( │ │ 136 │ │ strategy_name="openff", │ │ 137 │ │ lambda_schedule=lambda_schedule, │ │ 138 │ │ **create_alchemical_states_kwargs, │ │ │ │ /mnt/vast-nhr/projects/nhr_ni_test_26808/fes-ml/src/fes_ml/fes.py:202 in │ │ create_alchemical_states │ │ │ │ 199 │ │ │ │ 200 │ │ self.alchemical_states = [] │ │ 201 │ │ for i in range(nstates): │ │ ❱ 202 │ │ │ alchemical_state = alchemical_factory.create_alchemical_state( │ │ 203 │ │ │ │ strategy_name, │ │ 204 │ │ │ │ alchemical_atoms=alchemical_atoms, │ │ 205 │ │ │ │ lambda_schedule={k: v[i] for k, v in lambda_schedule.items() if v[i] is │ │ │ │ /mnt/vast-nhr/projects/nhr_ni_test_26808/fes-ml/src/fes_ml/alchemical/alchemical_factory.py:72 │ │ in create_alchemical_state │ │ │ │ 69 │ │ """ │ │ 70 │ │ strategy = self.get_strategy(strategy_name) │ │ 71 │ │ if strategy: │ │ ❱ 72 │ │ │ alchemical_state = strategy.create_alchemical_state(*args, **kwargs) │ │ 73 │ │ │ return alchemical_state │ │ 74 │ │ else: │ │ 75 │ │ │ raise ValueError(f"No strategy found with name {strategy_name}. Available st │ │ │ │ /mnt/vast-nhr/projects/nhr_ni_test_26808/fes-ml/src/fes_ml/alchemical/strategies/openff_strategy │ │ .py:718 in create_alchemical_state │ │ │ │ 715 │ │ │ │ modifications_kwargs[modification_name]["topology_off"] = topology_off │ │ 716 │ │ │ │ 717 │ │ # Run the Alchemist │ │ ❱ 718 │ │ self._run_alchemist( │ │ 719 │ │ │ system, │ │ 720 │ │ │ alchemical_atoms, │ │ 721 │ │ │ lambda_schedule, │ │ │ │ /mnt/vast-nhr/projects/nhr_ni_test_26808/fes-ml/src/fes_ml/alchemical/strategies/base_strategy.p │ │ y:68 in _run_alchemist │ │ │ │ 65 │ │ │ Additional keyword arguments to be passed to the Alchemist ``apply_modificat │ │ 66 │ │ """ │ │ 67 │ │ alchemist = Alchemist() │ │ ❱ 68 │ │ alchemist.create_alchemical_graph(lambda_schedule, modifications_kwargs=modifica │ │ 69 │ │ │ │ 70 │ │ if modifications_kwargs is None: │ │ 71 │ │ │ modifications_kwargs = {} │ │ │ │ /mnt/vast-nhr/projects/nhr_ni_test_26808/fes-ml/src/fes_ml/alchemical/alchemist.py:230 in │ │ create_alchemical_graph │ │ │ │ 227 │ │ │ modification = data["modification"] │ │ 228 │ │ │ if modification.skip_dependencies: │ │ 229 │ │ │ │ for skip_dependency in modification.skip_dependencies: │ │ ❱ 230 │ │ │ │ │ self.remove_modification_from_graph(skip_dependency) │ │ 231 │ │ │ │ 232 │ │ # After constructing the graph, remove redundant modifications │ │ 233 │ │ # Redundancy is determined using a binary overlap principle: │ │ │ │ /mnt/vast-nhr/projects/nhr_ni_test_26808/fes-ml/src/fes_ml/alchemical/alchemist.py:156 in │ │ remove_modification_from_graph │ │ │ │ 153 │ │ modification │ │ 154 │ │ │ Name of the node to remove │ │ 155 │ │ """ │ │ ❱ 156 │ │ self._graph.remove_node(modification) │ │ 157 │ │ │ 158 │ def create_alchemical_graph( │ │ 159 │ │ self, │ │ │ │ /projects/extern/nhr/nhr_ni/nhr_ni_test/nhr_ni_test_26808/dir.project/u26964/envs/fes-ml/lib/pyt │ │ hon3.12/site-packages/networkx/classes/digraph.py:613 in remove_node │ │ │ │ 610 │ │ │ nbrs = self._succ[n] │ │ 611 │ │ │ del self._node[n] │ │ 612 │ │ except KeyError as err: # NetworkXError if n not in self │ │ ❱ 613 │ │ │ raise NetworkXError(f"The node {n} is not in the digraph.") from err │ │ 614 │ │ for u in nbrs: │ │ 615 │ │ │ del self._pred[u][n] # remove all edges n-u in digraph │ │ 616 │ │ del self._succ[n] # remove node from succ │ ╰──────────────────────────────────────────────────────────────────────────────────────────────────╯ NetworkXError: The node IntraMolecularBondedRemoval is not in the digraph. 2026-07-03 15:11:28 DEBUG fes_ml.alchemical.alchemist ----------------------------------------------------------------------------------------------------