{
    "coordinate_units": "angstrom",
    "document": {
        "atoms": [
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "d4558e4588264c22825fed9fe8cc9919",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    5.470000002220446e-08,
                    8.979999998889776e-08,
                    5.7680000009447426e-08
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "Cl",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "c6f6af389700472b98f14eb0e8b5072a",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    -0.9736623253902307,
                    0.3972013069887102,
                    1.4361799776972777
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "890bef2678e24ea796dcf20ed6b0c55c",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    -0.4894667382,
                    -0.7982112798,
                    -0.56229913682
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "71d465a64d6b4ad29eb9039223a631a2",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    0.09436816030000003,
                    0.8856289811,
                    -0.63218316352
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "0a3443466a7345c0ad56862b40bf6ef7",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {
                    "chiral_tag": 0
                },
                "name": "",
                "position": [
                    0.992532973,
                    -0.3311386174,
                    0.31324916578
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "F",
                "fixed": false,
                "formal_charge": -1,
                "ghost": false,
                "id": "55824965c6b645ebb6f0a2d86e29a201",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    1.5356924612201732,
                    -0.6240973040149572,
                    -2.2565794945604383
                ],
                "radical": 0,
                "stereo": ""
            }
        ],
        "bonds": [
            {
                "a": "d4558e4588264c22825fed9fe8cc9919",
                "b": "890bef2678e24ea796dcf20ed6b0c55c",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "d4558e4588264c22825fed9fe8cc9919",
                "b": "71d465a64d6b4ad29eb9039223a631a2",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "d4558e4588264c22825fed9fe8cc9919",
                "b": "0a3443466a7345c0ad56862b40bf6ef7",
                "kind": "single",
                "source": "template",
                "stereo": ""
            },
            {
                "a": "d4558e4588264c22825fed9fe8cc9919",
                "b": "c6f6af389700472b98f14eb0e8b5072a",
                "kind": "single",
                "source": "explicit",
                "stereo": ""
            }
        ],
        "centers": [],
        "chains": {},
        "charge": -1,
        "id": "6e6799a50d4d4ce8867fea77d3731fa9",
        "metadata": {},
        "multiplicity": 1,
        "nwchem": {
            "basis": "aug-cc-pvdz",
            "basis_functions": "auto",
            "basis_overrides": {},
            "bsse": false,
            "cc_maxiter": 50,
            "constraints": [],
            "dielectric": 78.4,
            "dispersion": "none",
            "extra_input": "",
            "extra_tasks": "",
            "followup": false,
            "followup_basis": "def2-tzvp",
            "followup_dispersion": "none",
            "followup_functional": "b3lyp",
            "followup_method": "dft",
            "freeze_core": false,
            "functional": "m06-2x",
            "geometry_units": "angstrom",
            "grid": "fine",
            "include_point_charges": false,
            "irc_points": 30,
            "irc_stride": 0.1,
            "memory_mb": 1024,
            "method": "dft",
            "numerical_frequencies": false,
            "opt_convergence": "default",
            "opt_maxiter": 100,
            "prop_esp": false,
            "prop_mulliken": false,
            "prop_nmr": false,
            "prop_polarizability": false,
            "reference": "auto",
            "relativistic": "none",
            "ri_j": false,
            "scan_atoms": [],
            "scan_end": 2,
            "scan_relaxed": true,
            "scan_start": 1,
            "scan_steps": 6,
            "scf_convergence": "tight",
            "scf_maxiter": 100,
            "solvent": "none",
            "solvent_name": "dielectric",
            "start": "molforma",
            "task": "optimize_frequencies",
            "tddft": false,
            "tddft_roots": 10,
            "tddft_tda": false,
            "tddft_triplets": false,
            "title": "SN2 reactant complex F-...CH3Cl",
            "xc_custom": ""
        },
        "parts": [
            {
                "atoms": [
                    "d4558e4588264c22825fed9fe8cc9919",
                    "890bef2678e24ea796dcf20ed6b0c55c",
                    "71d465a64d6b4ad29eb9039223a631a2",
                    "0a3443466a7345c0ad56862b40bf6ef7"
                ],
                "connections": [],
                "id": "6e125a3666a14e798a65e3c9f9584347",
                "metadata": {
                    "category": "skeleton",
                    "name_en": "Methane",
                    "name_ja": "メタン"
                },
                "template": "skeleton:methane"
            },
            {
                "atoms": [
                    "c6f6af389700472b98f14eb0e8b5072a"
                ],
                "connections": [
                    "c6f6af389700472b98f14eb0e8b5072a"
                ],
                "id": "8786baa6e0ac4116b11a7b5ab410dabe",
                "metadata": {
                    "category": "substituent",
                    "name_en": "Chloro",
                    "name_ja": "クロロ"
                },
                "template": "substituent:chloro"
            }
        ],
        "point_charges": [],
        "residues": [],
        "units": "angstrom"
    },
    "format": "molforma-project",
    "version": 1
}
