{
    "coordinate_units": "angstrom",
    "document": {
        "atoms": [
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "c89fbf3a06354c12ae45f26d1dc2edaf",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    -3.242702794172746,
                    -1.1584749327775485,
                    0.027367746247607978
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "N",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "59d2e760ed9c431db716d41285817e31",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    -2.326418917085184,
                    -0.07342926419710757,
                    -0.12311861197242191
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "015f9d0f4b6c483c9f36e25d83a2d388",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    -2.6403274666958394,
                    1.264008630861994,
                    -0.021114388787638952
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "N",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "d406eb4c4875474d83daf93bdffcfb18",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    -1.4541445055395736,
                    1.9514322839236964,
                    0.0028082446255920093
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "08cd0c18dcf94d1a8753e2528c8515af",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    -0.40644984309663024,
                    1.0725618955624552,
                    -0.004123222693099413
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "2450ce9e34e840e99ee813b8d4acf011",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    -0.9439512729657713,
                    -0.159139084081436,
                    -0.048357085699621244
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "0df9fefd18af472585feeb4d5a9115cf",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    -0.017516695058656426,
                    -1.2785587536473586,
                    -0.014977265381696896
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "O",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "e9c66c821feb4240a802d09668b49881",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    -0.5028089749098378,
                    -2.3979291107910155,
                    -0.02644645911411066
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "N",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "68240d98281c450ea1c653a39135612a",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    1.3252448229851204,
                    -1.0842237390731662,
                    0.030476520236865257
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "938a011bdef741f28d5a7e1a8e77faff",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    2.251213277918553,
                    -2.179134680004548,
                    0.026434749317064705
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "9c16df2b1b444ef097cdaa01c4d43bb6",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    1.780254307922156,
                    0.2032416668493234,
                    0.03606536310439053
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "O",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "b0bd67457a544b10be4c14ad5f4e0a6d",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    2.9839934886994546,
                    0.39832346419690434,
                    0.03108131726707841
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "N",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "de65469d24e04aaf9a53e5fcc944f00c",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    0.9367279195359944,
                    1.2876600473519693,
                    0.06365711444504406
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "C",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "21f5cb61136e4711a1ee497d169b50d4",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    1.4901711336507082,
                    2.616523191569762,
                    0.023656942986355206
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "737a7ddfdbbb401ea5dbb737c8cbafd9",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    -3.1257379655069166,
                    -1.879391325561236,
                    -0.788713504070323
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "778c7401ee924e5c9a9c5a8a2cad4f26",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    -3.1084457639457055,
                    -1.6858117632498824,
                    0.9780750535736152
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "71e921ecbddc44bbb9c8d8af1654b912",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    -4.284654644410671,
                    -0.8157805015027206,
                    -0.007458060054974718
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "ca288155c350446ab12ec9933a92c19d",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    -3.625528868850992,
                    1.7043700285757595,
                    0.03731533999645725
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "dc1d04dcd49d4ed79f589706fe7a248d",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    2.895511783898384,
                    -2.149317110901154,
                    -0.8606587111335093
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "a14c354cd26c44b09ce95c3d8eefc5bc",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    2.8918809460035138,
                    -2.1503445875026173,
                    0.9138090126900767
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "f033996579ea4d4ab250e243fb09f36f",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    1.7681237424495349,
                    -3.161612310250231,
                    0.02603525903328618
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "c4e17b094e7b4e02a366b1ec7ad91464",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    2.148224626198863,
                    2.7924295283295386,
                    0.8835109935716575
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "369dd0f3a66447aca5baea780c90983c",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    2.0696344192126896,
                    2.7800843748855772,
                    -0.8935853746295019
                ],
                "radical": 0,
                "stereo": ""
            },
            {
                "auto_hydrogen": false,
                "element": "H",
                "fixed": false,
                "formal_charge": 0,
                "ghost": false,
                "id": "936eb2fd370d4467ab6a73cd81c8eca3",
                "isotope_mass_number": null,
                "mass_amu": null,
                "metadata": {},
                "name": "",
                "position": [
                    0.7269617599669118,
                    3.4017039844183268,
                    0.05580230772594396
                ],
                "radical": 0,
                "stereo": ""
            }
        ],
        "bonds": [
            {
                "a": "c89fbf3a06354c12ae45f26d1dc2edaf",
                "b": "59d2e760ed9c431db716d41285817e31",
                "kind": "single",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "59d2e760ed9c431db716d41285817e31",
                "b": "015f9d0f4b6c483c9f36e25d83a2d388",
                "kind": "aromatic",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "015f9d0f4b6c483c9f36e25d83a2d388",
                "b": "d406eb4c4875474d83daf93bdffcfb18",
                "kind": "aromatic",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "d406eb4c4875474d83daf93bdffcfb18",
                "b": "08cd0c18dcf94d1a8753e2528c8515af",
                "kind": "aromatic",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "08cd0c18dcf94d1a8753e2528c8515af",
                "b": "2450ce9e34e840e99ee813b8d4acf011",
                "kind": "aromatic",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "59d2e760ed9c431db716d41285817e31",
                "b": "2450ce9e34e840e99ee813b8d4acf011",
                "kind": "aromatic",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "2450ce9e34e840e99ee813b8d4acf011",
                "b": "0df9fefd18af472585feeb4d5a9115cf",
                "kind": "aromatic",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "0df9fefd18af472585feeb4d5a9115cf",
                "b": "e9c66c821feb4240a802d09668b49881",
                "kind": "double",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "0df9fefd18af472585feeb4d5a9115cf",
                "b": "68240d98281c450ea1c653a39135612a",
                "kind": "aromatic",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "68240d98281c450ea1c653a39135612a",
                "b": "938a011bdef741f28d5a7e1a8e77faff",
                "kind": "single",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "68240d98281c450ea1c653a39135612a",
                "b": "9c16df2b1b444ef097cdaa01c4d43bb6",
                "kind": "aromatic",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "9c16df2b1b444ef097cdaa01c4d43bb6",
                "b": "b0bd67457a544b10be4c14ad5f4e0a6d",
                "kind": "double",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "9c16df2b1b444ef097cdaa01c4d43bb6",
                "b": "de65469d24e04aaf9a53e5fcc944f00c",
                "kind": "aromatic",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "08cd0c18dcf94d1a8753e2528c8515af",
                "b": "de65469d24e04aaf9a53e5fcc944f00c",
                "kind": "aromatic",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "de65469d24e04aaf9a53e5fcc944f00c",
                "b": "21f5cb61136e4711a1ee497d169b50d4",
                "kind": "single",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "c89fbf3a06354c12ae45f26d1dc2edaf",
                "b": "737a7ddfdbbb401ea5dbb737c8cbafd9",
                "kind": "single",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "c89fbf3a06354c12ae45f26d1dc2edaf",
                "b": "778c7401ee924e5c9a9c5a8a2cad4f26",
                "kind": "single",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "c89fbf3a06354c12ae45f26d1dc2edaf",
                "b": "71e921ecbddc44bbb9c8d8af1654b912",
                "kind": "single",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "015f9d0f4b6c483c9f36e25d83a2d388",
                "b": "ca288155c350446ab12ec9933a92c19d",
                "kind": "single",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "938a011bdef741f28d5a7e1a8e77faff",
                "b": "dc1d04dcd49d4ed79f589706fe7a248d",
                "kind": "single",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "938a011bdef741f28d5a7e1a8e77faff",
                "b": "a14c354cd26c44b09ce95c3d8eefc5bc",
                "kind": "single",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "938a011bdef741f28d5a7e1a8e77faff",
                "b": "f033996579ea4d4ab250e243fb09f36f",
                "kind": "single",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "21f5cb61136e4711a1ee497d169b50d4",
                "b": "c4e17b094e7b4e02a366b1ec7ad91464",
                "kind": "single",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "21f5cb61136e4711a1ee497d169b50d4",
                "b": "369dd0f3a66447aca5baea780c90983c",
                "kind": "single",
                "source": "import",
                "stereo": ""
            },
            {
                "a": "21f5cb61136e4711a1ee497d169b50d4",
                "b": "936eb2fd370d4467ab6a73cd81c8eca3",
                "kind": "single",
                "source": "import",
                "stereo": ""
            }
        ],
        "centers": [],
        "chains": {},
        "charge": 0,
        "id": "e626ab47d8b64c82a717552f3a811482",
        "metadata": {},
        "multiplicity": 1,
        "nwchem": {
            "basis": "6-31g*",
            "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": "b3lyp",
            "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",
            "tddft": false,
            "tddft_roots": 10,
            "tddft_tda": false,
            "tddft_triplets": false,
            "title": "caffeine",
            "xc_custom": ""
        },
        "parts": [],
        "point_charges": [],
        "residues": [],
        "units": "angstrom"
    },
    "format": "molforma-project",
    "version": 1
}
