{
    "id": "30ce75da-75e0-468d-8118-8c06535cf12c",
    "charge": 0,
    "multiplicity": 1,
    "_pbc": null,
    "_cell": null,
    "atoms": [
        {
            "atomic_number": 6,
            "_nuclear_mass": 12.0,
            "xyz_coordinates": [
                1.318576375,
                -0.1949051547,
                0.1848850591
            ],
            "mulliken_charge": -0.073736,
            "_element_symbol": "C",
            "energy_gradients": [
                -1.0771438910020853e-06,
                -2.60215287352609e-06,
                9.316349794105754e-07
            ]
        },
        {
            "atomic_number": 6,
            "_nuclear_mass": 12.0,
            "xyz_coordinates": [
                0.8341222147,
                1.007349304,
                -0.3370847423
            ],
            "mulliken_charge": -0.369553,
            "_element_symbol": "C",
            "energy_gradients": [
                -1.4607582942887929e-06,
                1.8198062579561544e-06,
                -8.957301830438393e-07
            ]
        },
        {
            "atomic_number": 6,
            "_nuclear_mass": 12.0,
            "xyz_coordinates": [
                -0.5355302342,
                1.1703107938,
                -0.5516646963
            ],
            "mulliken_charge": 0.16591,
            "_element_symbol": "C",
            "energy_gradients": [
                -7.804568894453705e-07,
                -7.615596281997199e-07,
                4.781007095149606e-07
            ]
        },
        {
            "atomic_number": 6,
            "_nuclear_mass": 12.0,
            "xyz_coordinates": [
                -1.4265211729,
                0.1314767546,
                -0.245083318
            ],
            "mulliken_charge": -0.646123,
            "_element_symbol": "C",
            "energy_gradients": [
                1.1332687569016676e-05,
                -4.144169391171181e-06,
                4.147948843420311e-06
            ]
        },
        {
            "atomic_number": 6,
            "_nuclear_mass": 12.0,
            "xyz_coordinates": [
                -0.9386235325,
                -1.0792149092,
                0.2805506778
            ],
            "mulliken_charge": 0.46716,
            "_element_symbol": "C",
            "energy_gradients": [
                -4.4975481764648474e-06,
                5.5406769972247615e-06,
                -3.3353666098573343e-06
            ]
        },
        {
            "atomic_number": 6,
            "_nuclear_mass": 12.0,
            "xyz_coordinates": [
                0.4282219663,
                -1.2344842274,
                0.4918181216
            ],
            "mulliken_charge": -0.457339,
            "_element_symbol": "C",
            "energy_gradients": [
                4.3293625513785574e-06,
                -1.3983973321781457e-07,
                6.708527742205969e-07
            ]
        },
        {
            "atomic_number": 7,
            "_nuclear_mass": 14.00307400443,
            "xyz_coordinates": [
                -2.794646806,
                0.4080081515,
                -0.5037601006
            ],
            "mulliken_charge": -0.042674,
            "_element_symbol": "N",
            "energy_gradients": [
                -1.4843798708458562e-05,
                -5.211864651550441e-06,
                -1.6402822761224736e-06
            ]
        },
        {
            "atomic_number": 7,
            "_nuclear_mass": 14.00307400443,
            "xyz_coordinates": [
                -3.5923360141,
                -0.5248073229,
                -0.2281116201
            ],
            "mulliken_charge": -0.042668,
            "_element_symbol": "N",
            "energy_gradients": [
                2.0618801745129387e-05,
                9.255878558119674e-06,
                9.826575847738323e-08
            ]
        },
        {
            "atomic_number": 6,
            "_nuclear_mass": 12.0,
            "xyz_coordinates": [
                -4.9604685389,
                -0.2482887462,
                -0.4867870314
            ],
            "mulliken_charge": -0.646096,
            "_element_symbol": "C",
            "energy_gradients": [
                -2.3597010117443925e-05,
                3.688745395151001e-06,
                -4.900059840997206e-06
            ]
        },
        {
            "atomic_number": 6,
            "_nuclear_mass": 12.0,
            "xyz_coordinates": [
                -5.8514578829,
                -1.2871125521,
                -0.1801551264
            ],
            "mulliken_charge": 0.165888,
            "_element_symbol": "C",
            "energy_gradients": [
                -7.426623669540693e-07,
                -4.5051070809631075e-06,
                1.9086233858107124e-06
            ]
        },
        {
            "atomic_number": 6,
            "_nuclear_mass": 12.0,
            "xyz_coordinates": [
                -7.2211085163,
                -1.124150016,
                -0.3947401409
            ],
            "mulliken_charge": -0.369553,
            "_element_symbol": "C",
            "energy_gradients": [
                2.7117569887508636e-06,
                -9.165171704140551e-07,
                2.777897403110641e-07
            ]
        },
        {
            "atomic_number": 6,
            "_nuclear_mass": 12.0,
            "xyz_coordinates": [
                -7.7055570819,
                0.0780852061,
                -0.9167600038
            ],
            "mulliken_charge": -0.073741,
            "_element_symbol": "C",
            "energy_gradients": [
                1.736658308475292e-06,
                4.684631062796788e-06,
                -1.464537746537923e-06
            ]
        },
        {
            "atomic_number": 6,
            "_nuclear_mass": 12.0,
            "xyz_coordinates": [
                -6.8151993275,
                1.1176449727,
                -1.2237398478
            ],
            "mulliken_charge": -0.457337,
            "_element_symbol": "C",
            "energy_gradients": [
                -4.4351872143542e-06,
                -5.5898098764634525e-06,
                1.0847027955003456e-06
            ]
        },
        {
            "atomic_number": 6,
            "_nuclear_mass": 12.0,
            "xyz_coordinates": [
                -5.4483530216,
                0.962385455,
                -1.0124720946
            ],
            "mulliken_charge": 0.467157,
            "_element_symbol": "C",
            "energy_gradients": [
                9.732089541510068e-06,
                -5.574692067466933e-07,
                1.8576007804474558e-06
            ]
        },
        {
            "atomic_number": 1,
            "_nuclear_mass": 1.00782503223,
            "xyz_coordinates": [
                2.3844637675,
                -0.3257523067,
                0.3534403151
            ],
            "mulliken_charge": 0.18154,
            "_element_symbol": "H",
            "energy_gradients": [
                7.558904498260248e-08,
                4.308575564008341e-07,
                -1.5117808996520496e-07
            ]
        },
        {
            "atomic_number": 1,
            "_nuclear_mass": 1.00782503223,
            "xyz_coordinates": [
                1.5203487469,
                1.8154299539,
                -0.5763180125
            ],
            "mulliken_charge": 0.18371,
            "_element_symbol": "H",
            "energy_gradients": [
                2.8345891868475927e-08,
                1.6251644671259532e-07,
                -8.503767560542778e-08
            ]
        },
        {
            "atomic_number": 1,
            "_nuclear_mass": 1.00782503223,
            "xyz_coordinates": [
                -0.9374197514,
                2.0949022325,
                -0.956325096
            ],
            "mulliken_charge": 0.194363,
            "_element_symbol": "H",
            "energy_gradients": [
                -4.7243153114126547e-08,
                7.558904498260248e-09,
                -1.341705548441194e-07
            ]
        },
        {
            "atomic_number": 1,
            "_nuclear_mass": 1.00782503223,
            "xyz_coordinates": [
                -1.6378382594,
                -1.8748378066,
                0.5134925469
            ],
            "mulliken_charge": 0.212606,
            "_element_symbol": "H",
            "energy_gradients": [
                3.477096069199714e-07,
                -6.935294877153777e-07,
                3.36371250172581e-07
            ]
        },
        {
            "atomic_number": 1,
            "_nuclear_mass": 1.00782503223,
            "xyz_coordinates": [
                0.8077263036,
                -2.1689507502,
                0.8978441811
            ],
            "mulliken_charge": 0.184133,
            "_element_symbol": "H",
            "energy_gradients": [
                -2.6456165743910867e-07,
                -1.8519316020737607e-07,
                -1.3228082871955433e-07
            ]
        },
        {
            "atomic_number": 1,
            "_nuclear_mass": 1.00782503223,
            "xyz_coordinates": [
                -5.449575131,
                -2.2116905654,
                0.2245446528
            ],
            "mulliken_charge": 0.194364,
            "_element_symbol": "H",
            "energy_gradients": [
                -9.505322406562261e-07,
                -1.8254754363298496e-06,
                9.278555271614455e-07
            ]
        },
        {
            "atomic_number": 1,
            "_nuclear_mass": 1.00782503223,
            "xyz_coordinates": [
                -7.9073395693,
                -1.9322159547,
                -0.1554715156
            ],
            "mulliken_charge": 0.18371,
            "_element_symbol": "H",
            "energy_gradients": [
                4.875493401377859e-07,
                8.125822335629766e-08,
                -2.6456165743910867e-08
            ]
        },
        {
            "atomic_number": 1,
            "_nuclear_mass": 1.00782503223,
            "xyz_coordinates": [
                -8.7714442338,
                0.2089289112,
                -1.0853184832
            ],
            "mulliken_charge": 0.18154,
            "_element_symbol": "H",
            "energy_gradients": [
                -2.4566439619345807e-08,
                -7.823466155699356e-07,
                2.929075493075846e-07
            ]
        },
        {
            "atomic_number": 1,
            "_nuclear_mass": 1.00782503223,
            "xyz_coordinates": [
                -7.1946999458,
                2.0520962095,
                -1.6298038311
            ],
            "mulliken_charge": 0.184132,
            "_element_symbol": "H",
            "energy_gradients": [
                1.3965076060535807e-06,
                -4.157397474043136e-08,
                5.839253724906041e-07
            ]
        },
        {
            "atomic_number": 1,
            "_nuclear_mass": 1.00782503223,
            "xyz_coordinates": [
                -4.7491363626,
                1.757996514,
                -1.2454515605
            ],
            "mulliken_charge": 0.212608,
            "_element_symbol": "H",
            "energy_gradients": [
                -7.36993188580374e-08,
                2.2827891584745945e-06,
                -8.352589470577574e-07
            ]
        }
    ],
    "electronic_states": [
        {
            "id": "3e60a6b0-ba58-4669-9043-91352431c5cc",
            "charge": 0,
            "multiplicity": 1,
            "_pbc": null,
            "_cell": null,
            "atoms": [
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                }
            ],
            "electronic_states": [],
            "energy": -572.7843202
        },
        {
            "id": "f206d413-fc10-492f-8b1d-89c3ebf1f6de",
            "charge": 0,
            "multiplicity": 1,
            "_pbc": null,
            "_cell": null,
            "atoms": [
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                }
            ],
            "electronic_states": [],
            "energy": -572.6898304181972,
            "mo_contributions": [
                {
                    "from": 48,
                    "to": 49,
                    "coeff": 0.70385
                }
            ]
        },
        {
            "id": "d68e4b7c-3306-4eda-bc22-a2f0a6484af7",
            "charge": 0,
            "multiplicity": 1,
            "_pbc": null,
            "_cell": null,
            "atoms": [
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                }
            ],
            "electronic_states": [],
            "energy": -572.6494943943535,
            "mo_contributions": [
                {
                    "from": 47,
                    "to": 49,
                    "coeff": 0.7017
                }
            ]
        },
        {
            "id": "98a9a2f5-1e48-4fad-be20-dae30ed0f615",
            "charge": 0,
            "multiplicity": 1,
            "_pbc": null,
            "_cell": null,
            "atoms": [
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                }
            ],
            "electronic_states": [],
            "energy": -572.6360331283787,
            "mo_contributions": [
                {
                    "from": 46,
                    "to": 49,
                    "coeff": 0.68143
                },
                {
                    "from": 47,
                    "to": 50,
                    "coeff": -0.16067
                }
            ]
        },
        {
            "id": "b8eb7ef1-5047-48f6-8427-4f0eafbc5488",
            "charge": 0,
            "multiplicity": 1,
            "_pbc": null,
            "_cell": null,
            "atoms": [
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                }
            ],
            "electronic_states": [],
            "energy": -572.6359633047223,
            "mo_contributions": [
                {
                    "from": 45,
                    "to": 49,
                    "coeff": 0.68788
                },
                {
                    "from": 47,
                    "to": 51,
                    "coeff": 0.14419
                }
            ]
        },
        {
            "id": "8fa0236b-ca1b-40c0-936f-3c400601f635",
            "charge": 0,
            "multiplicity": 1,
            "_pbc": null,
            "_cell": null,
            "atoms": [
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                }
            ],
            "electronic_states": [],
            "energy": -572.6103968216792,
            "mo_contributions": [
                {
                    "from": 44,
                    "to": 49,
                    "coeff": 0.67033
                },
                {
                    "from": 47,
                    "to": 52,
                    "coeff": -0.18413
                }
            ]
        },
        {
            "id": "862b3ada-2142-4f2a-b940-07222c2d303f",
            "charge": 0,
            "multiplicity": 1,
            "_pbc": null,
            "_cell": null,
            "atoms": [
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                }
            ],
            "electronic_states": [],
            "energy": -572.6007097080811,
            "mo_contributions": [
                {
                    "from": 48,
                    "to": 50,
                    "coeff": 0.70583
                }
            ]
        },
        {
            "id": "7260e66f-9b3e-4a69-9234-71f7c640c1d8",
            "charge": 0,
            "multiplicity": 1,
            "_pbc": null,
            "_cell": null,
            "atoms": [
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                }
            ],
            "electronic_states": [],
            "energy": -572.597740365218,
            "mo_contributions": [
                {
                    "from": 48,
                    "to": 51,
                    "coeff": 0.70471
                }
            ]
        },
        {
            "id": "c6e97a9f-972c-414f-88f1-3a0ec15aa2b7",
            "charge": 0,
            "multiplicity": 1,
            "_pbc": null,
            "_cell": null,
            "atoms": [
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                }
            ],
            "electronic_states": [],
            "energy": -572.5900524131516,
            "mo_contributions": [
                {
                    "from": 48,
                    "to": 52,
                    "coeff": 0.70141
                }
            ]
        },
        {
            "id": "079687b0-025b-4bd5-9062-e01b5d8e12c9",
            "charge": 0,
            "multiplicity": 1,
            "_pbc": null,
            "_cell": null,
            "atoms": [
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                }
            ],
            "electronic_states": [],
            "energy": -572.5879797530343,
            "mo_contributions": [
                {
                    "from": 45,
                    "to": 52,
                    "coeff": 0.19885
                },
                {
                    "from": 46,
                    "to": 49,
                    "coeff": 0.15131
                },
                {
                    "from": 47,
                    "to": 50,
                    "coeff": 0.64525
                }
            ]
        },
        {
            "id": "57621e29-8590-4989-a7e5-7979ad9d0256",
            "charge": 0,
            "multiplicity": 1,
            "_pbc": null,
            "_cell": null,
            "atoms": [
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 7,
                    "_nuclear_mass": 14.00307400443
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 6,
                    "_nuclear_mass": 12.0
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                },
                {
                    "atomic_number": 1,
                    "_nuclear_mass": 1.00782503223
                }
            ],
            "electronic_states": [],
            "energy": -572.5864877317441,
            "mo_contributions": [
                {
                    "from": 45,
                    "to": 49,
                    "coeff": -0.13901
                },
                {
                    "from": 46,
                    "to": 52,
                    "coeff": -0.21873
                },
                {
                    "from": 47,
                    "to": 51,
                    "coeff": 0.63985
                }
            ]
        }
    ],
    "optimization_trajectory": {
        "steps": [
            {
                "step": 0,
                "molecule": {
                    "id": "1cfc6bbc-6ef1-4a44-970c-ddc6b8395faa",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.33034,
                                -0.21537,
                                0.01101
                            ],
                            "mulliken_charge": -0.023893,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.012598906117685995,
                                -0.007060778361003271,
                                0.00010697928563775272
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.81239,
                                1.07782,
                                0.00579
                            ],
                            "mulliken_charge": -0.274277,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.010850665677793244,
                                -0.001927378917597021,
                                -0.0014457614277642444
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.57561,
                                1.27581,
                                0.00898
                            ],
                            "mulliken_charge": 0.075182,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0028121940425453722,
                                -0.019197387548754042,
                                0.0015765663803805135
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.47211,
                                0.19853,
                                -0.02803
                            ],
                            "mulliken_charge": -0.820016,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.02867490263539333,
                                0.006193171082145209,
                                -0.005261054222572869
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.92446,
                                -1.09783,
                                -0.01606
                            ],
                            "mulliken_charge": 0.597055,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.008255705101897246,
                                0.019858846494409426,
                                0.00041714948309323915
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.46274,
                                -1.30164,
                                0.01041
                            ],
                            "mulliken_charge": -0.490802,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.022764976932880803,
                                0.00521225771458435,
                                0.00013025693204014516
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.8613900001,
                                0.49225,
                                -0.11388
                            ],
                            "mulliken_charge": -0.03206,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -0.02383934670593203,
                                -0.008020180976088205,
                                0.00937387494706364
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5785200001,
                                -0.528,
                                -0.19493
                            ],
                            "mulliken_charge": -0.04909,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.018920274330395573,
                                0.0013524694284467165,
                                -0.006727285163718403
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9443500002,
                                -0.24438,
                                -0.43
                            ],
                            "mulliken_charge": -0.56855,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.02909749263999919,
                                0.006276559026843892,
                                0.002300728328575091
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.9072100002,
                                -1.03876,
                                0.21017
                            ],
                            "mulliken_charge": 0.11564,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.007333394031185276,
                                0.015812124610303693,
                                -0.0014203861853635848
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2700300002,
                                -0.9079,
                                -0.0855
                            ],
                            "mulliken_charge": -0.329376,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.011963262720618295,
                                0.003463781058926028,
                                -0.010015070359485312
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.6946900002,
                                0.04676,
                                -1.0038
                            ],
                            "mulliken_charge": -0.056399,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.009784948960666404,
                                -0.0045321925255064986,
                                0.005053016163245626
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.7557700002,
                                0.8558,
                                -1.6422100001
                            ],
                            "mulliken_charge": -0.370603,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.012783728891572955,
                                0.0026280591289677526,
                                -0.0029249029777928064
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.3899500002,
                                0.70094,
                                -1.36509
                            ],
                            "mulliken_charge": 0.343943,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0005778612413568747,
                                -0.017026496633019444,
                                0.0109024422838802
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.4067700001,
                                -0.37334,
                                0.01715
                            ],
                            "mulliken_charge": 0.182337,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0007467366164786316,
                                -0.000249918169699854,
                                0.00048601110307239004
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.4857,
                                1.9303200001,
                                -0.00752
                            ],
                            "mulliken_charge": 0.184663,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0022734728086804892,
                                -0.001883452233831506,
                                -0.0021863564343380395
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.96174,
                                2.2929100001,
                                0.03105
                            ],
                            "mulliken_charge": 0.193549,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0043153332246297854,
                                0.002441142538534773,
                                0.002633922949132278
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.5740000001,
                                -1.9674200001,
                                -0.03532
                            ],
                            "mulliken_charge": 0.208529,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.00429385081804573,
                                -0.004186771376923375,
                                0.0005730348808347356
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.86125,
                                -2.3141400001,
                                0.01913
                            ],
                            "mulliken_charge": 0.185145,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.002949915392777549,
                                -0.0006270073486784384,
                                -7.025056868070618e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.5900400002,
                                -1.7816600001,
                                0.93643
                            ],
                            "mulliken_charge": 0.187854,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0038267445351234893,
                                0.0015455276287845324,
                                0.0013516492873086553
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9954300003,
                                -1.5628100001,
                                0.39221
                            ],
                            "mulliken_charge": 0.182919,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0023294767321080994,
                                -0.0019276056847319686,
                                -0.0029539046046265062
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7537400003,
                                0.15589,
                                -1.22864
                            ],
                            "mulliken_charge": 0.180342,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0012645971636544412,
                                0.000720027227434029,
                                0.0007598815514011061
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.0841500002,
                                1.5926500001,
                                -2.3702200001
                            ],
                            "mulliken_charge": 0.183412,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.002835630425942228,
                                -0.0007906311749000289,
                                0.0005815046333250363
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.6698000001,
                                1.31178,
                                -1.9036000001
                            ],
                            "mulliken_charge": 0.194493,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0027244313818683215,
                                0.0019258293421748774,
                                -0.003242048154374062
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.4354,
                        -0.0373,
                        0.3856,
                        0.5828
                    ],
                    "energy": -572.7780012,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 1,
                "molecule": {
                    "id": "d2b00f36-702d-44f1-81ce-42ecb6af38b9",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3010625239,
                                -0.1919774083,
                                0.0869225977
                            ],
                            "mulliken_charge": -0.050053,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.005883924960764635,
                                -0.002644996744222229,
                                -0.0001010738914984869
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.7734634867,
                                1.0989515415,
                                -0.0080158455
                            ],
                            "mulliken_charge": -0.319757,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00048606590513000235,
                                -0.0011431444656286446,
                                -0.0012263698938806144
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.6083772624,
                                1.2787627987,
                                -0.0862718125
                            ],
                            "mulliken_charge": 0.125734,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.013119703299259378,
                                0.012650053444973471,
                                -0.000527239257932026
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.427289629,
                                0.1412752575,
                                -0.1003461225
                            ],
                            "mulliken_charge": -0.723912,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.03384477568272981,
                                0.0021646850551415276,
                                0.004934078690691625
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9241538384,
                                -1.1687285495,
                                -0.0003750115
                            ],
                            "mulliken_charge": 0.575441,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.023057642597244445,
                                -0.015642756016663425,
                                -0.0006098656430025087
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4586729204,
                                -1.3111122866,
                                0.0990185053
                            ],
                            "mulliken_charge": -0.554256,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0029696668102315036,
                                0.008615796194385369,
                                -0.0005340120363624671
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.8144213813,
                                0.4281046148,
                                -0.2546994438
                            ],
                            "mulliken_charge": -0.005183,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.00799850014826107,
                                -0.0037551087971934767,
                                0.005457872977898569
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5792455948,
                                -0.567872845,
                                -0.3104733635
                            ],
                            "mulliken_charge": -0.082662,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -0.008494980334063552,
                                -0.005135275941447943,
                                -0.014089869794349834
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9501905053,
                                -0.2553688966,
                                -0.4989871379
                            ],
                            "mulliken_charge": -0.506447,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00310017696557234,
                                0.006727697124013558,
                                0.0031295395300958324
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8717152057,
                                -1.0913241615,
                                0.1518628539
                            ],
                            "mulliken_charge": 0.180818,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.004839239005678079,
                                -0.0003943631654832336,
                                0.008464903453064974
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2366575147,
                                -0.917575398,
                                -0.077783916
                            ],
                            "mulliken_charge": -0.382063,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0008302436139231617,
                                0.0010520691150552315,
                                -0.004639587550891656
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.6862109532,
                                0.0882672453,
                                -0.9383920243
                            ],
                            "mulliken_charge": -0.072567,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0003591802444960813,
                                -0.0003617162569552476,
                                -9.104700468154469e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.7605535657,
                                0.9167042397,
                                -1.5803832827
                            ],
                            "mulliken_charge": -0.411029,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0007421767073400561,
                                -0.0028435238119645365,
                                0.0024519423233366625
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.3903981227,
                                0.7494716885,
                                -1.3748519245
                            ],
                            "mulliken_charge": 0.325156,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.004767206425261908,
                                -0.0005221634535614442,
                                -0.0036096168931370877
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.3779532909,
                                -0.3278017008,
                                0.1533079621
                            ],
                            "mulliken_charge": 0.181551,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.00034646805685613217,
                                0.0006408269158273827,
                                0.00024168274324899944
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.4332208418,
                                1.961895237,
                                -0.027760786
                            ],
                            "mulliken_charge": 0.1843,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0014982429016956653,
                                0.00033436814048054206,
                                -0.0018244474253180864
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.0457195631,
                                2.2730518787,
                                -0.1411675098
                            ],
                            "mulliken_charge": 0.200218,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0034465977792753582,
                                0.005492097807740568,
                                0.002115690125909929
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.5813304045,
                                -2.0320965666,
                                -0.0070985493
                            ],
                            "mulliken_charge": 0.215948,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0025890476228522313,
                                -0.00546334184530306,
                                0.0008308407673785242
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.883772804,
                                -2.3084153664,
                                0.1782091326
                            ],
                            "mulliken_charge": 0.183507,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0025783990161403073,
                                -0.0001249638091652384,
                                -0.00019690757245355487
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.5171492857,
                                -1.8701898822,
                                0.8222839259
                            ],
                            "mulliken_charge": 0.19181,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0025781117777693733,
                                -0.0005230931988147302,
                                0.0033098590866279553
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9493007602,
                                -1.5810292432,
                                0.4051280145
                            ],
                            "mulliken_charge": 0.181709,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0008639752252466481,
                                -0.0015840478061076666,
                                -0.00185291236993241
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7510085607,
                                0.2209743424,
                                -1.1143373034
                            ],
                            "mulliken_charge": 0.180582,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0007431404676635843,
                                0.0006202364599741218,
                                0.0006065283866665268
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1068822358,
                                1.6912702679,
                                -2.2593433573
                            ],
                            "mulliken_charge": 0.181769,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0006382814547375936,
                                -0.00043185533179460446,
                                0.0007225292248229531
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.6713412631,
                                1.3729735287,
                                -1.8989154897
                            ],
                            "mulliken_charge": 0.199389,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0012106171369062402,
                                0.0022725222764398327,
                                -0.002962519866028398
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.5144,
                        -0.0031,
                        0.1992,
                        0.5516
                    ],
                    "energy": -572.7801345,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 2,
                "molecule": {
                    "id": "409c13a6-7511-473e-b71b-6f4a1a0b6e34",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3377023628,
                                -0.1743631556,
                                0.1418821381
                            ],
                            "mulliken_charge": -0.051955,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.004132044908355972,
                                -4.6039397572778604e-05,
                                0.00026207477785918104
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.7832743365,
                                1.0965193545,
                                -0.0439737348
                            ],
                            "mulliken_charge": -0.329116,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0018216846457239724,
                                0.0022614787169678748,
                                -0.0005152527251239097
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.597283467,
                                1.2424805227,
                                -0.1901116471
                            ],
                            "mulliken_charge": 0.139943,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0009819999600824835,
                                -0.005362003392147135,
                                0.0003192692287452672
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4386010863,
                                0.1234597435,
                                -0.166178075
                            ],
                            "mulliken_charge": -0.768442,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0017977985075094698,
                                0.003759886024836377,
                                0.005747184378391107
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.8784051638,
                                -1.1509165845,
                                0.0256245216
                            ],
                            "mulliken_charge": 0.540116,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.004485230941584932,
                                0.006666702433890971,
                                4.799526411170344e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4970907398,
                                -1.2985586746,
                                0.1815321901
                            ],
                            "mulliken_charge": -0.46541,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0011709423369209966,
                                -0.005013010661188584,
                                0.00014729659250534833
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.826470568,
                                0.394919326,
                                -0.3587808465
                            ],
                            "mulliken_charge": -0.019728,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.0009119062386701162,
                                -0.0011122285462307603,
                                0.0004142657610271529
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5947648224,
                                -0.6013636612,
                                -0.3593448288
                            ],
                            "mulliken_charge": -0.084277,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -0.00887808640102275,
                                0.0016601527463222753,
                                -0.018430610386724396
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9728319317,
                                -0.2948818523,
                                -0.5246590104
                            ],
                            "mulliken_charge": -0.477194,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.006982349057655447,
                                -0.0005298943231370399,
                                0.009931514229161545
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.9000221063,
                                -1.1558111981,
                                0.0823327817
                            ],
                            "mulliken_charge": 0.156023,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.003678510638460356,
                                0.0002375423533100774,
                                0.003099736659385317
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2646440763,
                                -0.9377911455,
                                -0.0983508586
                            ],
                            "mulliken_charge": -0.371459,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0013603722630996476,
                                -0.0029920600648075993,
                                0.0019983116774086947
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7041232926,
                                0.1233456449,
                                -0.9006303054
                            ],
                            "mulliken_charge": -0.078216,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0012523404000105121,
                                0.00110890451797765,
                                -0.0016149145926263122
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.774970619,
                                0.9702373331,
                                -1.5172746003
                            ],
                            "mulliken_charge": -0.418979,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00023523121825973437,
                                5.736452623729702e-05,
                                -0.0008861813969364121
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4086794397,
                                0.7662063223,
                                -1.3328688885
                            ],
                            "mulliken_charge": 0.328246,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.004382448737669838,
                                -0.0017715426527347628,
                                -0.0016278837830192023
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.4125166284,
                                -0.2909407233,
                                0.2562685881
                            ],
                            "mulliken_charge": 0.18276,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.00035294603801114114,
                                4.617923730599642e-05,
                                4.142468637659072e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.4251085742,
                                1.9727135586,
                                -0.0808681294
                            ],
                            "mulliken_charge": 0.184385,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                3.647171420410569e-07,
                                -5.5206459003043717e-05,
                                -0.000954668851142899
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.0446548276,
                                2.2226506409,
                                -0.3234627429
                            ],
                            "mulliken_charge": 0.195385,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.00043794591909407767,
                                -0.001010000032070164,
                                0.0014392305342777476
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.5319416966,
                                -2.0148631728,
                                0.0470400976
                            ],
                            "mulliken_charge": 0.209877,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0020240440780468975,
                                0.0017380094626543558,
                                0.00020207030422586663
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.9184593349,
                                -2.2895607364,
                                0.3306102802
                            ],
                            "mulliken_charge": 0.185219,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0001335469452230129,
                                -0.0002436990810239104,
                                0.00012547403521887096
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.5394871317,
                                -1.9787282289,
                                0.6934558796
                            ],
                            "mulliken_charge": 0.192908,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0011073473836510086,
                                0.00018152142234734617,
                                0.0015316948335527161
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9823872892,
                                -1.6056742283,
                                0.3705334824
                            ],
                            "mulliken_charge": 0.18336,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0008213089888062181,
                                -0.001288277321721366,
                                -0.0005935402990123912
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7681152746,
                                0.2853508,
                                -1.0514798068
                            ],
                            "mulliken_charge": 0.180705,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0003713406321076575,
                                0.0003405607729907418,
                                0.000214468797329138
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.114037631,
                                1.7881228172,
                                -2.1481995038
                            ],
                            "mulliken_charge": 0.183264,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.001174217232294868,
                                0.0005979849348573682,
                                9.265138216130043e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.6765312233,
                                1.4056576741,
                                -1.8155666942
                            ],
                            "mulliken_charge": 0.202584,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0004786184944730915,
                                0.0007676804511171862,
                                -0.0009916092174258968
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.3105,
                        0.0161,
                        0.0726,
                        0.3192
                    ],
                    "energy": -572.7820132,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 3,
                "molecule": {
                    "id": "9fee93c7-0c66-4196-8e42-44d946ce55f4",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3203585474,
                                -0.1873699763,
                                0.0883756527
                            ],
                            "mulliken_charge": -0.045879,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.002262380116329292,
                                0.0010758343107977618,
                                -0.0005523877331977379
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.7886127507,
                                1.0888551699,
                                -0.1202070616
                            ],
                            "mulliken_charge": -0.3258,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.000295243250797547,
                                0.003343775891111649,
                                0.001563425224910288
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5925497457,
                                1.2494252588,
                                -0.2420402936
                            ],
                            "mulliken_charge": 0.175072,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.002527648531338988,
                                -0.0049134447711375,
                                -0.001083563290647233
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4534050074,
                                0.1482186332,
                                -0.1450960142
                            ],
                            "mulliken_charge": -0.823466,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.006478192804334984,
                                -0.006330499369343476,
                                -0.010826273092977358
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9132297354,
                                -1.1315166239,
                                0.0659858677
                            ],
                            "mulliken_charge": 0.566722,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.006225409809830289,
                                0.005300201788969359,
                                -8.046831783622947e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.462907142,
                                -1.2965937387,
                                0.1813099185
                            ],
                            "mulliken_charge": -0.479942,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.002752197127816556,
                                -0.004367582262247885,
                                0.0007030423690264382
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.8392414248,
                                0.4457343097,
                                -0.2586071172
                            ],
                            "mulliken_charge": -0.05475,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -0.009056629614997782,
                                0.005608060851374503,
                                0.013144471939574052
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.597883254,
                                -0.5497207786,
                                -0.151934904
                            ],
                            "mulliken_charge": -0.039256,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.010130096098961464,
                                0.002019518183978564,
                                0.0043820008725783165
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9640118732,
                                -0.2826802527,
                                -0.4447057581
                            ],
                            "mulliken_charge": -0.582712,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00604952921996477,
                                -0.0008297088214299097,
                                -0.006392826316383881
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.9027619146,
                                -1.1875513616,
                                0.0664420575
                            ],
                            "mulliken_charge": 0.153318,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0008036438289937838,
                                -0.001635567409441684,
                                -0.001729311053302983
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2618478654,
                                -0.9792878657,
                                -0.166443172
                            ],
                            "mulliken_charge": -0.347448,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.003055549193414612,
                                0.0007032729156136352,
                                0.003787799169422328
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.6840246916,
                                0.0953400748,
                                -0.9605884821
                            ],
                            "mulliken_charge": -0.064784,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.002725094675738044,
                                0.002292281252798285,
                                -0.0024763594745921677
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.7378932044,
                                0.9750854028,
                                -1.5037224683
                            ],
                            "mulliken_charge": -0.456,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0009390672722584899,
                                0.00028594957771693605,
                                -0.0011357594159338445
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.3809390347,
                                0.7948772914,
                                -1.2414867853
                            ],
                            "mulliken_charge": 0.420786,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0025723877973380656,
                                -0.002692347611725456,
                                0.00018263636076083954
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.3947968064,
                                -0.3222850291,
                                0.1796860971
                            ],
                            "mulliken_charge": 0.181838,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0003687687148521244,
                                0.00014906159670569207,
                                -0.00022557660748933145
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.4447266232,
                                1.9526610811,
                                -0.1897707921
                            ],
                            "mulliken_charge": 0.184619,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.00022222801279660214,
                                0.00040757046136781884,
                                0.00025444406376818734
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.036884423,
                                2.2262385623,
                                -0.4044409778
                            ],
                            "mulliken_charge": 0.193865,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0009439541040166152,
                                -0.0025710045178148843,
                                -1.235691912853094e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.5918270215,
                                -1.9742258193,
                                0.138424561
                            ],
                            "mulliken_charge": 0.2109,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0010892910505307894,
                                0.002005836566836713,
                                -0.00030882849190704524
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.8756817351,
                                -2.2885072872,
                                0.3471459176
                            ],
                            "mulliken_charge": 0.184887,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                1.1077574542200393e-05,
                                -2.30414306368218e-05,
                                0.00032925076213521985
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.54892859,
                                -2.0260372659,
                                0.6589460615
                            ],
                            "mulliken_charge": 0.193354,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0007042895882686512,
                                0.0005129453695258159,
                                -0.0007393931407585718
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9919888709,
                                -1.6641597563,
                                0.2564803335
                            ],
                            "mulliken_charge": 0.183098,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0005123860105929446,
                                0.0002100770738156488,
                                0.0006039885947551114
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7416934311,
                                0.2402202384,
                                -1.1635077113
                            ],
                            "mulliken_charge": 0.181622,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.00034600885340786285,
                                -0.00010728920072218138,
                                -0.00041008001766124123
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.0602073672,
                                1.8035215684,
                                -2.1301587386
                            ],
                            "mulliken_charge": 0.183981,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.00020942133885042472,
                                0.0005790177537451087,
                                -9.33883753498808e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.6315648435,
                                1.4679678516,
                                -1.6425560221
                            ],
                            "mulliken_charge": 0.205974,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0005249507995951777,
                                -0.0010229181998576908,
                                0.0011155128902352544
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.1345,
                        0.0335,
                        0.2393,
                        0.2766
                    ],
                    "energy": -572.7826872,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 4,
                "molecule": {
                    "id": "19dd14a6-96a4-4145-8ff0-0ae7192a78da",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3108638771,
                                -0.1984918968,
                                0.1733389686
                            ],
                            "mulliken_charge": -0.057747,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.00031574299979682876,
                                4.7348977777102186e-05,
                                -0.00013500581379117716
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.806023411,
                                1.0687264141,
                                -0.1264606266
                            ],
                            "mulliken_charge": -0.340509,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0002354693237514295,
                                -0.001705944589772736,
                                0.0012170459851820106
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5652821096,
                                1.2429594173,
                                -0.3242387976
                            ],
                            "mulliken_charge": 0.171444,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                2.276931007488443e-05,
                                0.0016673979562838578,
                                -0.0014052551482841924
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4364025927,
                                0.1490621048,
                                -0.2134527178
                            ],
                            "mulliken_charge": -0.762496,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0038475598683855735,
                                -0.004524718658683844,
                                -0.0013306676581476093
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9297031173,
                                -1.1280800066,
                                0.0879134829
                            ],
                            "mulliken_charge": 0.542026,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0007758346193446844,
                                -0.00029714998445723315,
                                0.00013294034313702754
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4393439581,
                                -1.291959048,
                                0.2786347128
                            ],
                            "mulliken_charge": -0.485193,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.00029965387157228183,
                                0.0017994236719765958,
                                -0.0002627966532387649
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.8104779659,
                                0.4442656118,
                                -0.4138060509
                            ],
                            "mulliken_charge": -0.054534,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -0.005263452285024943,
                                0.003056569645521877,
                                0.0041434701925050915
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5753862134,
                                -0.5430770498,
                                -0.2837775695
                            ],
                            "mulliken_charge": -0.038614,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.01183166975220808,
                                -0.0012682122097307342,
                                -0.0021291846601654485
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9491811993,
                                -0.2640379814,
                                -0.5169232639
                            ],
                            "mulliken_charge": -0.575341,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00036878383266112096,
                                0.0022160761570990746,
                                0.0020701590646646584
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.857907593,
                                -1.204431903,
                                -0.0146461907
                            ],
                            "mulliken_charge": 0.176157,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0014470634490640697,
                                0.0031749987817483692,
                                -0.003773677246093453
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2316067057,
                                -1.0185120573,
                                -0.1791400374
                            ],
                            "mulliken_charge": -0.373731,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.001633176905894109,
                                -0.0012663772856637814,
                                0.0027778766161232708
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.698895589,
                                0.0885320492,
                                -0.8947116065
                            ],
                            "mulliken_charge": -0.067049,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0006529325013813464,
                                0.0015582492650551044,
                                -0.000957497771151373
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.7901092499,
                                1.0112273983,
                                -1.4291622781
                            ],
                            "mulliken_charge": -0.428198,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0029234724551165103,
                                -0.0013732469671863094,
                                0.00012107097334863438
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4185027323,
                                0.8455981725,
                                -1.2392234706
                            ],
                            "mulliken_charge": 0.388421,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0025411827498431233,
                                -0.0018915062465744024,
                                -0.0008793727137096042
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.377914565,
                                -0.3388039731,
                                0.3251013124
                            ],
                            "mulliken_charge": 0.181725,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.00013662341935380485,
                                -7.321365924402419e-05,
                                -0.00014940552686036292
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.4782010444,
                                1.9189646764,
                                -0.2061784731
                            ],
                            "mulliken_charge": 0.183809,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                5.8944337277433416e-05,
                                -0.0001592075362684819,
                                0.0003255261119437021
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.9867352989,
                                2.2165003699,
                                -0.5587023807
                            ],
                            "mulliken_charge": 0.194659,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0006873519730141745,
                                -0.00015008771799133091,
                                -0.0002649112567721532
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.6179117784,
                                -1.9634660233,
                                0.1680027331
                            ],
                            "mulliken_charge": 0.212441,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0015732385726751545,
                                -0.0005077316151481407,
                                -0.0001156776949891257
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.8367230715,
                                -2.276342365,
                                0.5132932426
                            ],
                            "mulliken_charge": 0.184032,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0001969000135490566,
                                0.00030578225339424633,
                                0.0001472758055179781
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.4669253016,
                                -2.0660377176,
                                0.5183956596
                            ],
                            "mulliken_charge": 0.192738,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                7.04981228030242e-05,
                                0.0006665385294782149,
                                -0.0007204788719778001
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9334153178,
                                -1.7373605906,
                                0.235935166
                            ],
                            "mulliken_charge": 0.183959,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0007255792427880011,
                                0.0002803370911269778,
                                0.00046817397818262036
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7664047439,
                                0.2263501453,
                                -1.0458066246
                            ],
                            "mulliken_charge": 0.181338,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                9.946384484035747e-05,
                                -0.0006176985577888309,
                                -0.0001097174987922475
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1564945003,
                                1.8629092889,
                                -1.9971737236
                            ],
                            "mulliken_charge": 0.183694,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0003290712381533862,
                                -1.3262097942197605e-05,
                                -1.981566814218924e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7015262,
                                1.5537144196,
                                -1.6396813519
                            ],
                            "mulliken_charge": 0.206968,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0004918522465234206,
                                -0.0009243614235571244,
                                0.0008499251115105068
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        0.09,
                        0.0229,
                        0.0711,
                        0.1169
                    ],
                    "energy": -572.7836443,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 5,
                "molecule": {
                    "id": "d8be36b0-f836-4350-aa6a-4bcd3244c3da",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3184518338,
                                -0.1853997891,
                                0.1871837994
                            ],
                            "mulliken_charge": -0.061553,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.003410381178098069,
                                0.0007491573556441995,
                                -0.0003660512886849999
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.8138395315,
                                1.0607634769,
                                -0.1911950359
                            ],
                            "mulliken_charge": -0.355879,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0019336584775089506,
                                0.0008135913473134944,
                                -0.0005265627359794316
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5576362468,
                                1.2150563961,
                                -0.39972839
                            ],
                            "mulliken_charge": 0.203213,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0014960281426776752,
                                -0.00013295168149377493,
                                0.0006843095139536248
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4252009113,
                                0.1250456331,
                                -0.2312368453
                            ],
                            "mulliken_charge": -0.744677,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0029983906473248926,
                                0.002117014823923249,
                                0.00023405013943188119
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9137508287,
                                -1.1308557867,
                                0.1472310494
                            ],
                            "mulliken_charge": 0.486118,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0008800454562099492,
                                -0.0016417487035951363,
                                0.0006889128867930653
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4545284425,
                                -1.2772865962,
                                0.3539569996
                            ],
                            "mulliken_charge": -0.451367,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0005297733806650677,
                                -2.7098672626262987e-05,
                                5.616266042207364e-05
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.7995404027,
                                0.401941594,
                                -0.4661170526
                            ],
                            "mulliken_charge": -0.049402,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.0008081016929216328,
                                -0.0023119268455892633,
                                0.0019495019413373039
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5933705606,
                                -0.5557470612,
                                -0.2768009869
                            ],
                            "mulliken_charge": -0.04206,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -0.004897716580602745,
                                -0.0028046597044867312,
                                -0.0032124248076453804
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9626343548,
                                -0.262491308,
                                -0.5135080588
                            ],
                            "mulliken_charge": -0.609479,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0025991406500835337,
                                0.003835832228056522,
                                0.0013164758149521259
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8639663769,
                                -1.2366842862,
                                -0.0602740599
                            ],
                            "mulliken_charge": 0.174507,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.003025043344585758,
                                -0.004952189825869457,
                                0.003382434018441876
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.23400968,
                                -1.0437627627,
                                -0.2442750893
                            ],
                            "mulliken_charge": -0.367824,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0037724697110998557,
                                0.004180185681379267,
                                -0.002565308883275445
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7093364411,
                                0.0992319667,
                                -0.8930358352
                            ],
                            "mulliken_charge": -0.072954,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0014465305462969425,
                                0.0005603302520992847,
                                0.00028776938397489214
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.8043473045,
                                1.0603228697,
                                -1.3637940149
                            ],
                            "mulliken_charge": -0.438363,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.001111803357852733,
                                0.0010117688157227568,
                                -0.0002936691089357843
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.435838268,
                                0.8852012143,
                                -1.1758639182
                            ],
                            "mulliken_charge": 0.419783,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.002011037093131516,
                                -0.0015636633304019834,
                                -0.0011049209753070672
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.3853985057,
                                -0.3116847412,
                                0.3520572881
                            ],
                            "mulliken_charge": 0.181195,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.00033374642058556014,
                                2.5932711607406344e-05,
                                1.0089247779052865e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.4833010335,
                                1.9071309642,
                                -0.3204236848
                            ],
                            "mulliken_charge": 0.184425,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.00020714988804869752,
                                0.00017900052769717633,
                                9.889881672911251e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.9806070266,
                                2.1718320595,
                                -0.6939197572
                            ],
                            "mulliken_charge": 0.194656,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -8.062705483069294e-05,
                                0.00038486351225504507,
                                -0.0002229706751635562
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.5957938899,
                                -1.9651435168,
                                0.2710015967
                            ],
                            "mulliken_charge": 0.211978,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                3.828207183143903e-05,
                                -7.478024220128863e-05,
                                -5.0621983424848874e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.8564525542,
                                -2.244509791,
                                0.6458442663
                            ],
                            "mulliken_charge": 0.184412,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.00012085365484430941,
                                -0.00013494156310294195,
                                6.3853845749053444e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.4736675199,
                                -2.1238241781,
                                0.4311443574
                            ],
                            "mulliken_charge": 0.195223,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0005620385645158916,
                                -0.0008936798301986863,
                                0.00018956031728124592
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9358107162,
                                -1.7905654692,
                                0.1170612921
                            ],
                            "mulliken_charge": 0.182429,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.00039030781321991697,
                                0.0006714839427462017,
                                -2.10780051933987e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7772266748,
                                0.2380166061,
                                -1.0419846283
                            ],
                            "mulliken_charge": 0.181768,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.00021332362329765157,
                                0.0002538015568858352,
                                -0.00034300418886980434
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1714234823,
                                1.9422008369,
                                -1.8829602918
                            ],
                            "mulliken_charge": 0.184327,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0004771577361788026,
                                -0.00029033563205205156,
                                -0.00027377029284411425
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7216088941,
                                1.6194203316,
                                -1.5328329403
                            ],
                            "mulliken_charge": 0.209525,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.00018067860449579013,
                                4.5018945465513465e-05,
                                7.584037855716963e-05
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.075,
                        0.0132,
                        0.0292,
                        0.0816
                    ],
                    "energy": -572.7839808,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 6,
                "molecule": {
                    "id": "f2d0cd51-4264-41e7-9500-e84252e0f83f",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.325186189,
                                -0.1869669665,
                                0.184018178
                            ],
                            "mulliken_charge": -0.074636,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0024557973646307752,
                                0.0003824408833633527,
                                0.0004682325596924819
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.8211651601,
                                1.0349840931,
                                -0.2693627801
                            ],
                            "mulliken_charge": -0.368078,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0027907135256874413,
                                -0.0030371338123307253,
                                -0.00040272709331055863
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5487540284,
                                1.19496546,
                                -0.4814265873
                            ],
                            "mulliken_charge": 0.1868,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00011350450994587588,
                                0.003530915469227327,
                                0.0001259710331896316
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4224135033,
                                0.1241765813,
                                -0.2412424302
                            ],
                            "mulliken_charge": -0.66773,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0046946844057794744,
                                0.0023030659197911777,
                                -0.0007524039051262023
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9185882712,
                                -1.1099069945,
                                0.2119505639
                            ],
                            "mulliken_charge": 0.447042,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0008111951745875458,
                                -0.0018986853161216248,
                                0.0008172139522942855
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4490002735,
                                -1.2567150396,
                                0.4209542831
                            ],
                            "mulliken_charge": -0.436456,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0015645968551075186,
                                0.0008071228147891081,
                                -0.0003830626032583346
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.793840236,
                                0.3950509693,
                                -0.491458766
                            ],
                            "mulliken_charge": -0.035843,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.004491126887093575,
                                -0.0016220426395681716,
                                0.0010310780372635626
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5986006517,
                                -0.5357463474,
                                -0.2237214359
                            ],
                            "mulliken_charge": -0.052013,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -0.006001845760663619,
                                0.001936831327672095,
                                -0.0017382022147190614
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9648667477,
                                -0.2543171147,
                                -0.4856154973
                            ],
                            "mulliken_charge": -0.674817,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.001221552981989098,
                                -0.0022401588268305315,
                                0.001506268568546693
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8748027201,
                                -1.2569865073,
                                -0.1139509529
                            ],
                            "mulliken_charge": 0.189353,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.005018213077209511,
                                0.004749921100400511,
                                -0.001354497104578375
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2449432235,
                                -1.0932155347,
                                -0.322378782
                            ],
                            "mulliken_charge": -0.365404,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.003766749510120797,
                                -0.005233532251294704,
                                0.0007789829030682097
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7071981548,
                                0.0871956186,
                                -0.9089597984
                            ],
                            "mulliken_charge": -0.065304,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.002637358471226737,
                                -0.00019039746595442825,
                                0.0011198309144298856
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.8008618929,
                                1.0886727779,
                                -1.2892012406
                            ],
                            "mulliken_charge": -0.463964,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0024872594148786587,
                                -0.00187378817443048,
                                0.002037143659542382
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4346954358,
                                0.9295982338,
                                -1.0851045571
                            ],
                            "mulliken_charge": 0.468406,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                2.1335007946339547e-06,
                                0.00280429498734469,
                                -0.0022168717317975163
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.392312336,
                                -0.3109024717,
                                0.3509849565
                            ],
                            "mulliken_charge": 0.182045,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0003644960440844828,
                                -0.0002685886638105568,
                                0.0002922461451639868
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.4962031924,
                                1.8660963349,
                                -0.4552652984
                            ],
                            "mulliken_charge": 0.183189,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.00030101636410809326,
                                -0.00024952321693981987,
                                0.00011805119100157942
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.963167492,
                                2.1352635345,
                                -0.8344608978
                            ],
                            "mulliken_charge": 0.19498,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.00038334039299864564,
                                0.0003676254305467626,
                                -0.0003230392323637745
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.6066799417,
                                -1.9289478165,
                                0.3891641592
                            ],
                            "mulliken_charge": 0.212266,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0003684134463407062,
                                0.00025371651921022974,
                                -0.00014056727777577214
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.8419828326,
                                -2.2089780146,
                                0.7686650644
                            ],
                            "mulliken_charge": 0.18406,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.00017781000023870037,
                                0.00011526384496784595,
                                -0.000168896162109127
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.4811632294,
                                -2.1644684301,
                                0.3353449163
                            ],
                            "mulliken_charge": 0.193605,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0002822759501307815,
                                4.4794068056690226e-05,
                                -0.000625206439681728
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9423143638,
                                -1.8736448509,
                                -0.0293671399
                            ],
                            "mulliken_charge": 0.185075,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.000760299180874635,
                                -0.00012343502073046528,
                                0.00012268857891126208
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7717117088,
                                0.2282027151,
                                -1.0780233028
                            ],
                            "mulliken_charge": 0.181089,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                9.532345490143542e-05,
                                -0.0006290765987848371,
                                0.00025811391190209266
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1697539511,
                                1.9980463644,
                                -1.7569114102
                            ],
                            "mulliken_charge": 0.183495,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0006306942043474648,
                                -0.0004243512293539566,
                                -0.00036659552980887467
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7252915161,
                                1.6967507976,
                                -1.3771020883
                            ],
                            "mulliken_charge": 0.21284,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.00054470977595363,
                                0.0004947189610543858,
                                -0.00020375216047672953
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.0178,
                        0.0173,
                        0.0354,
                        0.0432
                    ],
                    "energy": -572.7841458,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 7,
                "molecule": {
                    "id": "905d185f-283e-45c0-9038-91a446a486fd",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3122034876,
                                -0.1949287597,
                                0.1961232471
                            ],
                            "mulliken_charge": -0.073236,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0002676551391050217,
                                -8.348621045715987e-05,
                                9.21165896680485e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.8306094184,
                                1.0186613385,
                                -0.302367394
                            ],
                            "mulliken_charge": -0.367254,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -9.503432680437696e-06,
                                0.0006869626894325142,
                                -0.0005819846237606758
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5367943816,
                                1.1809075585,
                                -0.5307583853
                            ],
                            "mulliken_charge": 0.160302,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.00010264992308637417,
                                -0.0006760608594198982,
                                0.0008455617338888861
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4293029676,
                                0.1341185074,
                                -0.2587791692
                            ],
                            "mulliken_charge": -0.633379,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.004589466344889817,
                                -0.0011509736009627175,
                                0.00032925076213521985
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.943550565,
                                -1.0880777726,
                                0.2410675447
                            ],
                            "mulliken_charge": 0.470155,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -8.86338244204751e-05,
                                0.0005284014394986334,
                                -0.00022869465559486379
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4210593594,
                                -1.2450005305,
                                0.4642756407
                            ],
                            "mulliken_charge": -0.468019,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0004458676510082544,
                                -0.0002766766916236953,
                                8.51075954720367e-05
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.7930242252,
                                0.4109747873,
                                -0.5272990488
                            ],
                            "mulliken_charge": -0.046289,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -0.0007746440918862084,
                                0.001486921552483396,
                                -0.0018652466123474463
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5868632827,
                                -0.5150946623,
                                -0.2207597309
                            ],
                            "mulliken_charge": -0.039707,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.004268590848938669,
                                -0.00041811513314289194,
                                0.0014157336796449056
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.954648769,
                                -0.2471137985,
                                -0.4838179503
                            ],
                            "mulliken_charge": -0.652739,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.003258995218259162,
                                3.2584547565875364e-05,
                                0.0005086840371149216
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8470107041,
                                -1.2765836665,
                                -0.1497134762
                            ],
                            "mulliken_charge": 0.169061,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0010619391546038348,
                                -0.0008619777847329828,
                                0.0004868274647582021
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.21692594,
                                -1.1141217181,
                                -0.3630654932
                            ],
                            "mulliken_charge": -0.370066,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0008953749145324211,
                                0.0009099881666536827,
                                -0.0005675301086338776
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7028975198,
                                0.0757641348,
                                -0.9109902463
                            ],
                            "mulliken_charge": -0.073429,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0009952790655598021,
                                -0.000680307074021796,
                                0.0003954270812913638
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.8112664709,
                                1.1055551784,
                                -1.2484261907
                            ],
                            "mulliken_charge": -0.451794,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.001166609194917369,
                                0.001501772910096353,
                                5.490032337086418e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4449686546,
                                0.9501466982,
                                -1.0385888435
                            ],
                            "mulliken_charge": 0.464514,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0020368602006236975,
                                -0.0008542658124186327,
                                2.1669489470387567e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.3763033005,
                                -0.3273145374,
                                0.3746636245
                            ],
                            "mulliken_charge": 0.181478,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                3.358232295964571e-05,
                                1.7033991286829468e-05,
                                4.554239960201799e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.5167383817,
                                1.8350847399,
                                -0.5120291582
                            ],
                            "mulliken_charge": 0.183764,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                9.097708481493578e-05,
                                0.00012812910042388488,
                                0.00010177497989070054
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.9373195495,
                                2.1120209849,
                                -0.9209348622
                            ],
                            "mulliken_charge": 0.194018,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -9.849063588620646e-05,
                                -0.0005538352634091546,
                                -1.1999760890988142e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.6440329275,
                                -1.8911053225,
                                0.4429347715
                            ],
                            "mulliken_charge": 0.212596,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.0005144703785083399,
                                9.307657053932756e-05,
                                -0.00018751941306671566
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.7992413374,
                                -2.1893337399,
                                0.8481581231
                            ],
                            "mulliken_charge": 0.184066,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                9.686736114520507e-05,
                                -1.696785087246969e-05,
                                -6.0609185993175236e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.4439045694,
                                -2.1930329139,
                                0.2718206828
                            ],
                            "mulliken_charge": 0.194164,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.0005545098956356244,
                                0.00010779375759744026,
                                -0.0004827418768768924
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9040316336,
                                -1.914224602,
                                -0.1008292938
                            ],
                            "mulliken_charge": 0.183509,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                4.688032569821006e-05,
                                0.00019996136987085204,
                                8.457469270490935e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7692922036,
                                0.2045481259,
                                -1.0781376133
                            ],
                            "mulliken_charge": 0.181659,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -5.974180170199987e-05,
                                0.00018252297719336563,
                                -0.00013014921765104495
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1896555188,
                                2.0290464488,
                                -1.6799717097
                            ],
                            "mulliken_charge": 0.184319,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.00015145021052714232,
                                -6.165798399230884e-05,
                                -0.0003835047991714828
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7444622487,
                                1.7373105659,
                                -1.2950464062
                            ],
                            "mulliken_charge": 0.212307,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                4.365834265582662e-05,
                                -0.0002408248075884469,
                                2.200775044668471e-05
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.0165,
                        0.0106,
                        0.0079,
                        0.0212
                    ],
                    "energy": -572.784258,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 8,
                "molecule": {
                    "id": "742949a4-551a-488a-a17b-9972743be6e6",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3179752822,
                                -0.1963517531,
                                0.1880496926
                            ],
                            "mulliken_charge": -0.072268,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -2.7727951425743153e-05,
                                6.237985937189269e-05,
                                -4.362243785945989e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.8311265433,
                                1.0213046017,
                                -0.2943880871
                            ],
                            "mulliken_charge": -0.368425,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0001908812358423169,
                                0.0001998271993160079,
                                2.2790097062254645e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5378281914,
                                1.1844402241,
                                -0.5134178527
                            ],
                            "mulliken_charge": 0.16935,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0003096996556504697,
                                -0.00034094816684627756,
                                0.00017683868101067395
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4267500548,
                                0.1328119472,
                                -0.246539183
                            ],
                            "mulliken_charge": -0.650016,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0010398123514113024,
                                0.00022242076486130778,
                                7.897165474557393e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9355316063,
                                -1.0937243759,
                                0.23805363
                            ],
                            "mulliken_charge": 0.466936,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.00039078780365555657,
                                3.172850163144739e-05,
                                -0.00012765855861886818
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4307783621,
                                -1.2504879234,
                                0.4515086696
                            ],
                            "mulliken_charge": -0.458035,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -6.396156013815365e-05,
                                -0.00010387635534121689,
                                4.7728812728139766e-05
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.7940562192,
                                0.4109923289,
                                -0.5058005346
                            ],
                            "mulliken_charge": -0.043937,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.00041268594998701644,
                                -9.999674760748481e-05,
                                -0.00022730948634555758
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5938294063,
                                -0.5174283737,
                                -0.2207569115
                            ],
                            "mulliken_charge": -0.041611,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -0.0008548705247784936,
                                -0.0005622067501409779,
                                0.000461119630559619
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9607213747,
                                -0.2427965941,
                                -0.4853421107
                            ],
                            "mulliken_charge": -0.659345,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00022744176717427714,
                                0.0005304782485095305,
                                -0.0003690729607581794
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8524107897,
                                -1.268642056,
                                -0.139812598
                            ],
                            "mulliken_charge": 0.177409,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0007266072537997645,
                                -0.0001861758177921499,
                                0.00032347197964629993
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2225506428,
                                -1.1097886299,
                                -0.3541781138
                            ],
                            "mulliken_charge": -0.369406,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                4.870202168229077e-05,
                                0.00010570561022979587,
                                -5.442978156584747e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7057835748,
                                0.0744442476,
                                -0.9167151372
                            ],
                            "mulliken_charge": -0.073236,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00017849408109579294,
                                -0.00015230247700932117,
                                -6.454926496289339e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.8138646983,
                                1.1001070449,
                                -1.2639726309
                            ],
                            "mulliken_charge": -0.453568,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.00021825391875664182,
                                -0.00029410563567055885,
                                0.00028723648120776484
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4464825146,
                                0.9501757414,
                                -1.0524264572
                            ],
                            "mulliken_charge": 0.463731,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                4.109965348316553e-05,
                                0.0008534853555291873,
                                -0.00039633981900952865
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.3834519988,
                                -0.3285656104,
                                0.3579767853
                            ],
                            "mulliken_charge": 0.181514,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -3.6103217609815506e-05,
                                3.590479636673618e-08,
                                -1.7464848843230302e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.5149328279,
                                1.8404898022,
                                -0.500531154
                            ],
                            "mulliken_charge": 0.183749,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                5.728326801394072e-05,
                                7.073244884247026e-06,
                                5.1230475236958824e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.9413594139,
                                2.1199746036,
                                -0.8903598814
                            ],
                            "mulliken_charge": 0.194269,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -2.272395664789487e-05,
                                -7.673043956183977e-05,
                                -4.2624662465689534e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.6322685583,
                                -1.9006840785,
                                0.4370790068
                            ],
                            "mulliken_charge": 0.212373,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -5.7719794748715244e-05,
                                3.0046645380584484e-05,
                                -5.410285894629772e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.8127148476,
                                -2.1977429636,
                                0.8242649722
                            ],
                            "mulliken_charge": 0.184121,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                6.507460882552247e-05,
                                5.347924932519125e-06,
                                -2.1214065474367387e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.4504839354,
                                -2.1797968754,
                                0.294268191
                            ],
                            "mulliken_charge": 0.194469,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                2.8931706967091098e-05,
                                -0.00012883396826834768,
                                -5.420490415702423e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.90989856,
                                -1.906999084,
                                -0.0836264092
                            ],
                            "mulliken_charge": 0.183725,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                4.0440139065692324e-07,
                                -1.5151824066762666e-05,
                                5.1243703319830785e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7719255044,
                                0.2021179309,
                                -1.0860239702
                            ],
                            "mulliken_charge": 0.181572,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -9.733979267634635e-06,
                                -1.9681497587345117e-05,
                                4.6438129785061826e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1930917943,
                                2.0195498935,
                                -1.7032178254
                            ],
                            "mulliken_charge": 0.184086,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -5.007774230097414e-06,
                                -5.786908311255589e-05,
                                -5.51157521490646e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7459403325,
                                1.7348071877,
                                -1.3165631842
                            ],
                            "mulliken_charge": 0.212543,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                3.3185480473487055e-05,
                                -1.0646716985799558e-05,
                                1.1565123882338178e-06
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.0085,
                        0.0052,
                        0.019,
                        0.0215
                    ],
                    "energy": -572.7843073,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 9,
                "molecule": {
                    "id": "9122a753-e70b-41bc-927d-21e78472beeb",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3194616083,
                                -0.1910541596,
                                0.1821514888
                            ],
                            "mulliken_charge": -0.073608,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -9.312948287081538e-05,
                                5.414065346878902e-05,
                                -1.919205852108277e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.8273396833,
                                1.0239402615,
                                -0.3016333839
                            ],
                            "mulliken_charge": -0.369178,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0001837078354734679,
                                -0.0004115313273249072,
                                0.00018451852798090633
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5426677702,
                                1.184354869,
                                -0.5157589834
                            ],
                            "mulliken_charge": 0.174933,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00027239457222543085,
                                0.000778090952337415,
                                -0.000341133360006485
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4259126656,
                                0.1295028706,
                                -0.2428263768
                            ],
                            "mulliken_charge": -0.65419,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0014630184067337727,
                                0.0005057644102524686,
                                0.000305714223253762
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9309415002,
                                -1.0948777334,
                                0.2434573305
                            ],
                            "mulliken_charge": 0.459643,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00025340660412580105,
                                -0.0005565507998501547,
                                -1.0915058095487798e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4366119168,
                                -1.2470021575,
                                0.4523242132
                            ],
                            "mulliken_charge": -0.451228,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                6.895988573762824e-05,
                                9.582990150281885e-05,
                                -1.8698840002571284e-05
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.7954313291,
                                0.403307689,
                                -0.4982999272
                            ],
                            "mulliken_charge": -0.039463,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.0006418360295779005,
                                -0.0001876687014305563,
                                -9.95810078600805e-05
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5934093633,
                                -0.5284701352,
                                -0.2189314153
                            ],
                            "mulliken_charge": -0.046463,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -0.000884304898894719,
                                0.0008136178034792382,
                                -0.00048542150852152566
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9612361407,
                                -0.253810133,
                                -0.4807470545
                            ],
                            "mulliken_charge": -0.650474,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0009681161422453041,
                                -0.0013567704451062266,
                                0.0007237273111859274
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8611468752,
                                -1.2744284999,
                                -0.14061923
                            ],
                            "mulliken_charge": 0.164642,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0009898668899390479,
                                0.00034459722799281276,
                                -0.00013605839124255988
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2296608747,
                                -1.1062544573,
                                -0.3587577286
                            ],
                            "mulliken_charge": -0.365758,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                4.773637163263803e-05,
                                0.0001495151309755877,
                                -7.2888626350599e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7053511824,
                                0.0820562993,
                                -0.9192856472
                            ],
                            "mulliken_charge": -0.071983,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.00016793996069009703,
                                -0.00013315955136747708,
                                -9.531778572306173e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.8071874894,
                                1.1036813107,
                                -1.2612299546
                            ],
                            "mulliken_charge": -0.460506,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00043623571695134626,
                                0.0008142433028264693,
                                -0.00043647382244304145
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4416664542,
                                0.9421857344,
                                -1.045335394
                            ],
                            "mulliken_charge": 0.471042,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00014958316111607204,
                                -0.001279930401429162,
                                0.0005085026234069634
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.3860146025,
                                -0.3196611001,
                                0.3481583396
                            ],
                            "mulliken_charge": 0.181565,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -1.0603253284934562e-05,
                                -3.2648798254110575e-05,
                                -7.3019017453193985e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.508419203,
                                1.844030294,
                                -0.5129826027
                            ],
                            "mulliken_charge": 0.183666,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -7.807970401477922e-05,
                                -2.364992244893175e-05,
                                -1.4998756250672896e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.9500960917,
                                2.1183130911,
                                -0.8926474408
                            ],
                            "mulliken_charge": 0.194515,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                2.3336227912253948e-05,
                                0.00022295177790231056,
                                -6.618009860839304e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.6245521185,
                                -1.9031951311,
                                0.4477171112
                            ],
                            "mulliken_charge": 0.212578,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                0.00012333297551973878,
                                -0.00011211934069656969,
                                5.422380141826989e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.8224889106,
                                -2.191992186,
                                0.8267471268
                            ],
                            "mulliken_charge": 0.18416,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -3.104064132210571e-05,
                                -1.0117593670921342e-05,
                                -1.9717402383711855e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.4671099852,
                                -2.1890615582,
                                0.2932832591
                            ],
                            "mulliken_charge": 0.194232,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                4.250938917209107e-05,
                                0.00015817007662609567,
                                -5.045568752588715e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9222936174,
                                -1.9003739139,
                                -0.092707495
                            ],
                            "mulliken_charge": 0.183674,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -3.6811864906527404e-05,
                                1.1939289655002061e-05,
                                -3.472560726500758e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7703433974,
                                0.2159149884,
                                -1.091036286
                            ],
                            "mulliken_charge": 0.181501,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                4.940688952675355e-05,
                                0.00011952895683098929,
                                -4.5202248899596285e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1789291284,
                                2.0273996583,
                                -1.6979123775
                            ],
                            "mulliken_charge": 0.184248,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -0.00012436476598375127,
                                5.420868360927336e-05,
                                -4.1706255569150915e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7361973446,
                                1.7237009052,
                                -1.305599315
                            ],
                            "mulliken_charge": 0.212452,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -5.2662887639379145e-05,
                                -1.844561670187957e-05,
                                9.868149822478753e-06
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.0127,
                        0.0094,
                        0.0182,
                        0.0241
                    ],
                    "energy": -572.7843041,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 10,
                "molecule": {
                    "id": "33b9dcd4-1d59-4274-be61-1dbd688366f5",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3185793548,
                                -0.1940355819,
                                0.1844458603
                            ],
                            "mulliken_charge": -0.072938,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -2.1864131261217766e-05,
                                1.0847027955003455e-05,
                                5.7636646799234386e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.8294990725,
                                1.0215471241,
                                -0.3010620363
                            ],
                            "mulliken_charge": -0.36885,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                6.848367475423784e-06,
                                1.0149719015038947e-05,
                                4.475627353419892e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5401290623,
                                1.1836283515,
                                -0.5164488094
                            ],
                            "mulliken_charge": 0.172374,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -4.625860580322815e-05,
                                1.48362398039603e-05,
                                -2.5195718418825967e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4267294815,
                                0.1316264658,
                                -0.2439322831
                            ],
                            "mulliken_charge": -0.653198,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.00013653082277370116,
                                0.0001876025610161965,
                                0.00025748841255486164
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9341389653,
                                -1.0928726933,
                                0.2440159397
                            ],
                            "mulliken_charge": 0.464298,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -4.904028265858792e-05,
                                -0.00011396749284639433,
                                -0.00013071046631004077
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4328739963,
                                -1.2476973226,
                                0.4545591416
                            ],
                            "mulliken_charge": -0.455084,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -6.266331829057745e-06,
                                2.8491400780067437e-05,
                                -3.378830310722331e-06
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.7951779419,
                                0.4080541808,
                                -0.5008773367
                            ],
                            "mulliken_charge": -0.041939,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                7.538306483502489e-05,
                                -0.0001146818093214799,
                                -0.00018368326903384858
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.593104711,
                                -0.5235161708,
                                -0.2215557941
                            ],
                            "mulliken_charge": -0.043446,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -0.00021736952693034536,
                                0.00011294893046525375,
                                -0.00010840413913567477
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9607640265,
                                -0.2484234769,
                                -0.4835943963
                            ],
                            "mulliken_charge": -0.653474,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.00014509884102247914,
                                -0.0001453331670619252,
                                0.0001564371977698695
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8562291864,
                                -1.2727876197,
                                -0.1430857879
                            ],
                            "mulliken_charge": 0.170634,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00014173323879462877,
                                3.207999069061649e-05,
                                5.8672216715496036e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2255922187,
                                -1.1093639381,
                                -0.3591099773
                            ],
                            "mulliken_charge": -0.367916,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                2.910367204442652e-05,
                                2.2243966212255343e-05,
                                -1.693005634997839e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7052732909,
                                0.0781316272,
                                -0.9179653507
                            ],
                            "mulliken_charge": -0.072789,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -6.978758578018774e-06,
                                -1.9458509904646442e-05,
                                -5.080717658505625e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.8103726191,
                                1.102706312,
                                -1.2600227301
                            ],
                            "mulliken_charge": -0.457135,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -2.993326181311058e-06,
                                9.486425145316612e-07,
                                -3.212723384373061e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4438689605,
                                0.9472495276,
                                -1.04670807
                            ],
                            "mulliken_charge": 0.466973,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                6.172790385891775e-05,
                                -8.218985833570824e-05,
                                1.3889487015553204e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.3846623747,
                                -0.3248039487,
                                0.3518320265
                            ],
                            "mulliken_charge": 0.181543,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                4.078028976811403e-06,
                                -1.5684726833890014e-06,
                                -1.439215416468751e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.5122305631,
                                1.8402660105,
                                -0.5125105457
                            ],
                            "mulliken_charge": 0.183715,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -2.717426167124559e-06,
                                2.4566439619345807e-08,
                                -1.041617039860262e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.9453266484,
                                2.1179464975,
                                -0.8946089551
                            ],
                            "mulliken_charge": 0.194348,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                2.4184714942183662e-05,
                                2.1529649737169747e-05,
                                3.609376897919268e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.6296760573,
                                -1.8995093375,
                                0.4483156057
                            ],
                            "mulliken_charge": 0.212507,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                2.9738620022280377e-05,
                                -1.3959406882162111e-05,
                                9.709412828015287e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.8162247185,
                                -2.1931711997,
                                0.8303604667
                            ],
                            "mulliken_charge": 0.184124,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -7.4852051794022095e-06,
                                -6.045233872483633e-06,
                                -1.8543882460356953e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.4581614423,
                                -2.1863820313,
                                0.2893886842
                            ],
                            "mulliken_charge": 0.194336,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -1.7857911877139833e-05,
                                1.2086688292718137e-05,
                                3.962755683212935e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9152842528,
                                -1.905969775,
                                -0.0928856263
                            ],
                            "mulliken_charge": 0.183705,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                4.703528324042439e-06,
                                -4.994546147225458e-06,
                                -1.6215739874892794e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.770858553,
                                0.2089540614,
                                -1.0884442608
                            ],
                            "mulliken_charge": 0.181543,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -3.110489201034092e-06,
                                2.3536538881457845e-05,
                                1.869128109807303e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1860105699,
                                2.0253984655,
                                -1.695478599
                            ],
                            "mulliken_charge": 0.184122,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -3.4959933304453646e-06,
                                -5.671068099819751e-06,
                                2.5114460195469673e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7411694815,
                                1.7312310509,
                                -1.3070989691
                            ],
                            "mulliken_charge": 0.212546,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                9.76988406400137e-06,
                                3.05436433513451e-05,
                                -7.207415439091145e-06
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.0013,
                        0.0016,
                        0.017,
                        0.0172
                    ],
                    "energy": -572.7843136,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 11,
                "molecule": {
                    "id": "4898f5dc-81bb-4179-ab71-2c321d16fa33",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3184439332,
                                -0.1950491097,
                                0.1856582989
                            ],
                            "mulliken_charge": -0.073367,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                5.531606311826849e-05,
                                7.411505860544173e-06,
                                1.3813897970570604e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.830964282,
                                1.0182884515,
                                -0.3070657147
                            ],
                            "mulliken_charge": -0.368682,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00010817737200072697,
                                -0.00011415835518497539,
                                6.065642914628936e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5383856894,
                                1.1813977007,
                                -0.5234350988
                            ],
                            "mulliken_charge": 0.168314,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -5.807317353400892e-05,
                                0.00014288030255223976,
                                -4.716189489077025e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4264561271,
                                0.1321813584,
                                -0.2450687776
                            ],
                            "mulliken_charge": -0.648867,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -5.161219991412097e-05,
                                4.346181113887186e-05,
                                0.00018815814049681864
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9355151633,
                                -1.0899986782,
                                0.2502656133
                            ],
                            "mulliken_charge": 0.466244,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                4.5729482488349935e-05,
                                3.1137017354458525e-05,
                                -0.00014358328067057798
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4312022453,
                                -1.2457997713,
                                0.4619966882
                            ],
                            "mulliken_charge": -0.456958,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                1.611369466416628e-05,
                                -6.647867533607432e-05,
                                3.9595431488011746e-05
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.7945514681,
                                0.4091970073,
                                -0.503049046
                            ],
                            "mulliken_charge": -0.042827,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.00015726300808630446,
                                -6.52352355461105e-05,
                                -0.0001679645271297164
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5927576844,
                                -0.5218455852,
                                -0.2228763024
                            ],
                            "mulliken_charge": -0.04253,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                2.193594085395124e-05,
                                -3.5910465545109875e-05,
                                8.292307207203949e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9606047558,
                                -0.2468765831,
                                -0.484730669
                            ],
                            "mulliken_charge": -0.652931,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -2.307355598093941e-06,
                                7.615785254609655e-05,
                                4.454840366049677e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8540464272,
                                -1.274970876,
                                -0.1504003755
                            ],
                            "mulliken_charge": 0.170673,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                7.168298108312649e-05,
                                3.2410692762415375e-05,
                                -1.4452625400673594e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2237507648,
                                -1.1129766207,
                                -0.3654411267
                            ],
                            "mulliken_charge": -0.368949,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -9.144006771545421e-05,
                                -6.179593399940208e-05,
                                4.055352263316623e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7054369553,
                                0.077026352,
                                -0.917195902
                            ],
                            "mulliken_charge": -0.073008,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.00015619720255204977,
                                -4.703150378817526e-05,
                                3.4011290789921985e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.81264897,
                                1.105469043,
                                -1.2532874216
                            ],
                            "mulliken_charge": -0.456007,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -2.1814998381979074e-05,
                                0.00016859947510757025,
                                -8.87793333320666e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4458947066,
                                0.9512207485,
                                -1.0408201188
                            ],
                            "mulliken_charge": 0.466341,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0001590563581785167,
                                -7.088740638468461e-05,
                                -3.417002778438545e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.3843173904,
                                -0.3262507159,
                                0.3540346908
                            ],
                            "mulliken_charge": 0.181547,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                5.0550173832115405e-06,
                                -1.9362133872293624e-05,
                                -3.8040186887494695e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.5148978739,
                                1.8347846793,
                                -0.523155659
                            ],
                            "mulliken_charge": 0.183675,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -1.984968321243141e-05,
                                -7.882047665560874e-06,
                                -6.689630480960319e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.9422428036,
                                2.114110929,
                                -0.9069469586
                            ],
                            "mulliken_charge": 0.194379,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -8.600143592895597e-06,
                                8.620930580265812e-06,
                                -6.4742017027599014e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.6323722743,
                                -1.8942548638,
                                0.4594049506
                            ],
                            "mulliken_charge": 0.212521,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                1.0896160834242148e-05,
                                6.595144174732066e-07,
                                1.4021767844272758e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.8130437397,
                                -2.1895308686,
                                0.8436764145
                            ],
                            "mulliken_charge": 0.184141,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                9.510991584935957e-06,
                                -9.429733361579658e-06,
                                -1.3112809578356965e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.4540726908,
                                -2.1902974346,
                                0.2765941429
                            ],
                            "mulliken_charge": 0.194357,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -7.233871604835056e-06,
                                8.70218880362211e-06,
                                1.3713742485968654e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9119905708,
                                -1.9124123317,
                                -0.1039770711
                            ],
                            "mulliken_charge": 0.183731,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                4.2575529586450846e-06,
                                -1.705288854807512e-05,
                                1.1432843053618625e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7712545143,
                                0.2067680515,
                                -1.0870217399
                            ],
                            "mulliken_charge": 0.181515,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                1.9418825656030575e-05,
                                1.8122473534578945e-06,
                                -1.1621815666075131e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1900747775,
                                2.0300115874,
                                -1.6832778452
                            ],
                            "mulliken_charge": 0.184171,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -7.95196753216978e-06,
                                2.3802990265021517e-05,
                                -3.3429255143555944e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7446099781,
                                1.7380140737,
                                -1.2963525925
                            ],
                            "mulliken_charge": 0.212517,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -3.7259729998049324e-05,
                                -3.0430259783871195e-05,
                                4.159287200167702e-06
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.0017,
                        0.001,
                        0.0137,
                        0.0139
                    ],
                    "energy": -572.7843157,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 12,
                "molecule": {
                    "id": "58308bc5-97c0-461d-af44-547586d12f07",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3185150226,
                                -0.1946998805,
                                0.1859876461
                            ],
                            "mulliken_charge": -0.073228,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -8.468807627238324e-05,
                                -3.1072766666223314e-05,
                                9.116038824901858e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.8324988487,
                                1.0152602353,
                                -0.3163562458
                            ],
                            "mulliken_charge": -0.369301,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.00019783164852846719,
                                0.0002697924193519048,
                                -6.601380270943131e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5369995168,
                                1.1773718373,
                                -0.5325473394
                            ],
                            "mulliken_charge": 0.167618,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.0001244781495512252,
                                -0.0003063510609577405,
                                0.00016009759727315205
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.426390157,
                                0.1315445977,
                                -0.2456865642
                            ],
                            "mulliken_charge": -0.648154,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00018173685112554656,
                                1.317139108821848e-06,
                                9.60113152107771e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9366532619,
                                -1.0870135424,
                                0.259562335
                            ],
                            "mulliken_charge": 0.467,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -5.7853965303559366e-05,
                                -0.00010060145996734565,
                                -5.949802703193097e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4301140386,
                                -1.2419981281,
                                0.4716170296
                            ],
                            "mulliken_charge": -0.457426,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -2.353464915533328e-05,
                                0.00014058050585864408,
                                -3.9397010244932414e-05
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.7944078595,
                                0.408596229,
                                -0.5043505436
                            ],
                            "mulliken_charge": -0.04297,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -4.267379534492823e-05,
                                -8.238261040041387e-05,
                                -0.00014229637717974917
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5925145991,
                                -0.5226715513,
                                -0.2248361609
                            ],
                            "mulliken_charge": -0.042283,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.00021054572589454095,
                                -7.621265460370895e-06,
                                0.00010867059051923845
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9605013087,
                                -0.2470673248,
                                -0.4857590087
                            ],
                            "mulliken_charge": -0.649459,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00012156608159327044,
                                0.00012128829185295937,
                                3.9756058208599775e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8531673643,
                                -1.2786416855,
                                -0.1602436489
                            ],
                            "mulliken_charge": 0.16872,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                6.588341160683631e-05,
                                5.057851972398388e-05,
                                -8.906279225075137e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2230053095,
                                -1.1164676287,
                                -0.3744360193
                            ],
                            "mulliken_charge": -0.369258,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                3.917969174060743e-05,
                                7.03412755346853e-05,
                                1.8717737263816936e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7061637912,
                                0.0773778245,
                                -0.9164732508
                            ],
                            "mulliken_charge": -0.073705,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00036626293801095115,
                                6.273512788331093e-05,
                                -1.592283232558521e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.8136527872,
                                1.108972787,
                                -1.243541034
                            ],
                            "mulliken_charge": -0.455886,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.00018577519585374208,
                                -0.0003747572569408711,
                                0.0001721842855658702
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4466679565,
                                0.9550755432,
                                -1.0321701023
                            ],
                            "mulliken_charge": 0.465738,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                7.012584675648489e-05,
                                0.00021581995150820202,
                                -0.00013318978698547015
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.3842897453,
                                -0.3258131475,
                                0.3550237216
                            ],
                            "mulliken_charge": 0.181527,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -5.140055058816968e-06,
                                3.32100469131064e-05,
                                -1.8462624237000653e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.5170772851,
                                1.8293302978,
                                -0.5395018139
                            ],
                            "mulliken_charge": 0.183775,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                3.5961488150473125e-05,
                                2.1435163430941496e-05,
                                1.405956236676406e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.9403140567,
                                2.1074059698,
                                -0.9230376921
                            ],
                            "mulliken_charge": 0.194306,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                2.031266611294985e-05,
                                -4.160232063229984e-05,
                                1.103600056745996e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.6342423695,
                                -1.8887027606,
                                0.4760287107
                            ],
                            "mulliken_charge": 0.212591,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -3.979952190946477e-05,
                                7.154503107603324e-06,
                                -8.131491514003462e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.8112217774,
                                -2.1827687655,
                                0.8612431525
                            ],
                            "mulliken_charge": 0.184102,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -2.0964621625924798e-05,
                                1.7574452958455074e-06,
                                -1.5792441222990223e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.4523548421,
                                -2.1970110678,
                                0.2593524496
                            ],
                            "mulliken_charge": 0.19434,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                1.3171391088218482e-05,
                                1.87252961683152e-05,
                                -1.130812112939733e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9103617433,
                                -1.9188317964,
                                -0.1197336931
                            ],
                            "mulliken_charge": 0.1837,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -1.3056117794620012e-05,
                                3.0401913892002712e-05,
                                -1.1238201262788422e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7720443786,
                                0.2074655368,
                                -1.0857198236
                            ],
                            "mulliken_charge": 0.181607,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -4.5833417425201006e-05,
                                -3.510544221604515e-05,
                                -2.0537543521773094e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1918253811,
                                2.036667455,
                                -1.6659983471
                            ],
                            "mulliken_charge": 0.184057,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                1.2574237632855922e-05,
                                -3.66228922940709e-05,
                                1.0542782048948481e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7462464196,
                                1.7448251682,
                                -1.2808955045
                            ],
                            "mulliken_charge": 0.212589,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                2.7268747977473843e-05,
                                -2.9016744642696528e-05,
                                3.3108001702379884e-06
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.0007,
                        0.001,
                        0.0088,
                        0.0089
                    ],
                    "energy": -572.7843176,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 13,
                "molecule": {
                    "id": "0ef6a2a3-013a-40fb-96cd-aeec50b88518",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3183154988,
                                -0.1944923822,
                                0.1854227973
                            ],
                            "mulliken_charge": -0.073665,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                2.601585955688721e-05,
                                -2.2854347750489857e-05,
                                1.677698853388862e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.8329317344,
                                1.0102404983,
                                -0.3299639898
                            ],
                            "mulliken_charge": -0.369713,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -1.6204401518145405e-05,
                                2.3300323115887215e-06,
                                -7.942518901546956e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5366428807,
                                1.1726896182,
                                -0.5454242207
                            ],
                            "mulliken_charge": 0.166389,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                6.022557158988853e-06,
                                -2.2852458024365293e-05,
                                3.83538814241725e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4268083089,
                                0.1311676864,
                                -0.2457129837
                            ],
                            "mulliken_charge": -0.646692,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -5.1695347863601835e-05,
                                -9.520251242946326e-05,
                                6.340976010978065e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9379311904,
                                -1.082050312,
                                0.2730377777
                            ],
                            "mulliken_charge": 0.467086,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                3.370137570549331e-05,
                                6.736684661461989e-05,
                                -5.003238887398457e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4288762901,
                                -1.2370150435,
                                0.4848881701
                            ],
                            "mulliken_charge": -0.457119,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                2.5656811593219848e-05,
                                -4.045903632693797e-06,
                                9.484535419192045e-06
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.7950107541,
                                0.4075417016,
                                -0.5045478091
                            ],
                            "mulliken_charge": -0.042434,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -0.00043924794039390297,
                                1.5714962451883055e-05,
                                -0.00013765520981781737
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5925372245,
                                -0.5246893444,
                                -0.2268031607
                            ],
                            "mulliken_charge": -0.042658,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.0002302366721125089,
                                -0.0001510987214679732,
                                0.00013258885407785843
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9605178017,
                                -0.2480806617,
                                -0.4864229759
                            ],
                            "mulliken_charge": -0.64646,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.0001813721339835055,
                                0.0003001074058421775,
                                -8.629434347826354e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8519823063,
                                -1.2845076433,
                                -0.1731230819
                            ],
                            "mulliken_charge": 0.166442,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.000125169789312816,
                                -0.00012988843544585495,
                                1.9184499616584508e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2216513991,
                                -1.1214878382,
                                -0.3874568703
                            ],
                            "mulliken_charge": -0.36963,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -4.2286401489392386e-05,
                                -1.636313851260887e-05,
                                1.536158366658939e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7051422659,
                                0.0781430903,
                                -0.9162883969
                            ],
                            "mulliken_charge": -0.073777,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.00011581186554396981,
                                3.215557973559909e-05,
                                5.29463465580639e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.8140922642,
                                1.1149487882,
                                -1.2304418003
                            ],
                            "mulliken_charge": -0.457997,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -1.52311925639944e-05,
                                -8.186104599003392e-05,
                                3.733909849528105e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4472155032,
                                0.9598941389,
                                -1.019316462
                            ],
                            "mulliken_charge": 0.467538,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                0.00011570604088099418,
                                0.00012753572642077148,
                                -6.454926496289339e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.3841805151,
                                -0.3250498951,
                                0.3543489067
                            ],
                            "mulliken_charge": 0.181542,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                3.5885899105490525e-06,
                                1.6705178941155148e-06,
                                8.125822335629766e-08
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.5184138543,
                                1.8206011973,
                                -0.563547414
                            ],
                            "mulliken_charge": 0.183702,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -1.097930878372301e-06,
                                -1.2396603377146806e-06,
                                4.376605704492684e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.9391884946,
                                2.0990467589,
                                -0.9453548232
                            ],
                            "mulliken_charge": 0.19434,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -1.2927616418149588e-05,
                                -1.840971190551283e-05,
                                1.043128820759914e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.6364436134,
                                -1.8799539407,
                                0.5002087684
                            ],
                            "mulliken_charge": 0.21258,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -9.817127217115497e-06,
                                1.622896795776475e-05,
                                -8.401722349816265e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.8090313762,
                                -2.1736078973,
                                0.8853680926
                            ],
                            "mulliken_charge": 0.184132,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                3.155842628023653e-07,
                                -3.0708049524182255e-06,
                                -4.070470072313143e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.4505552427,
                                -2.2070481114,
                                0.2366696491
                            ],
                            "mulliken_charge": 0.194388,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -1.5098911735274845e-05,
                                -3.689123340375914e-05,
                                7.199856534592885e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9084844863,
                                -1.9274431475,
                                -0.1428691731
                            ],
                            "mulliken_charge": 0.183715,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                1.9859131843054236e-05,
                                -1.2893601347907417e-05,
                                7.93684972317326e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7709989304,
                                0.2088924577,
                                -1.0850878987
                            ],
                            "mulliken_charge": 0.181519,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                1.2137710898081393e-05,
                                -2.5592560904984634e-05,
                                -1.4894821313821818e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1929959588,
                                2.0471441719,
                                -1.6422071244
                            ],
                            "mulliken_charge": 0.184124,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                3.842002183853227e-05,
                                6.631048971098803e-06,
                                -5.34225575414543e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7473464652,
                                1.7533212097,
                                -1.25784782
                            ],
                            "mulliken_charge": 0.212648,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                3.2338883169681905e-05,
                                5.252682735841046e-05,
                                -2.689836165705909e-05
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        0.0006,
                        0.0003,
                        0.0027,
                        0.0028
                    ],
                    "energy": -572.7843197,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 14,
                "molecule": {
                    "id": "0326e064-f95b-46b5-b990-03614f7506a1",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3186630961,
                                -0.1951408527,
                                0.1851719185
                            ],
                            "mulliken_charge": -0.073769,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -1.1306231403272766e-05,
                                -7.218753795838536e-06,
                                2.494438484425882e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.8346060249,
                                1.0066702989,
                                -0.3382095329
                            ],
                            "mulliken_charge": -0.369368,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -2.5870350645295695e-05,
                                -2.076809010897003e-05,
                                3.4657577124523235e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5349648135,
                                1.1699094408,
                                -0.5530908878
                            ],
                            "mulliken_charge": 0.165421,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -2.0216290080597032e-05,
                                3.084410980515094e-05,
                                -1.1179619752926905e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4262673639,
                                0.1316950695,
                                -0.2453704638
                            ],
                            "mulliken_charge": -0.645792,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                5.731728308418289e-05,
                                -4.244513848385586e-05,
                                1.223030747818508e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9387850438,
                                -1.0785250154,
                                0.281672085
                            ],
                            "mulliken_charge": 0.467586,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                6.343810600164913e-06,
                                6.61649807993965e-05,
                                -2.2311996352739686e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4279903333,
                                -1.2341013374,
                                0.4932335453
                            ],
                            "mulliken_charge": -0.45776,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                3.44648250598176e-05,
                                -4.183475694562134e-05,
                                1.7854132424890703e-05
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.7943453775,
                                0.408396973,
                                -0.5043964548
                            ],
                            "mulliken_charge": -0.042958,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                9.749852967080981e-05,
                                -1.1223083453791902e-05,
                                7.073244884247026e-06
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5922320825,
                                -0.5240482314,
                                -0.2281073485
                            ],
                            "mulliken_charge": -0.042381,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                0.00011024662210712572,
                                9.007946490576737e-05,
                                1.6914938540981868e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.96055517,
                                -0.2478966758,
                                -0.4868598535
                            ],
                            "mulliken_charge": -0.646415,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00019110989270338928,
                                -4.629073114734576e-05,
                                -3.979952190946477e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8510754055,
                                -1.2874565905,
                                -0.1814456594
                            ],
                            "mulliken_charge": 0.166091,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                1.602298781018716e-05,
                                1.0491759443585225e-05,
                                4.066690620064013e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2207717454,
                                -1.1249374266,
                                -0.3961285759
                            ],
                            "mulliken_charge": -0.369628,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                1.035947861486567e-05,
                                1.56204761456548e-05,
                                -1.4172945934237965e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7058151506,
                                0.0776548408,
                                -0.9167846184
                            ],
                            "mulliken_charge": -0.073774,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -2.0365578444437673e-05,
                                8.758880587359062e-06,
                                9.051788136666646e-07
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.8159384699,
                                1.1180250568,
                                -1.2223818851
                            ],
                            "mulliken_charge": -0.456662,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -2.4581557428342326e-05,
                                7.687405874730671e-06,
                                -1.8141370795824593e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4490298768,
                                0.9631238635,
                                -1.0111379189
                            ],
                            "mulliken_charge": 0.466699,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -9.871929274727885e-06,
                                -3.155842628023653e-05,
                                2.385590259650934e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.384501202,
                                -0.3261021108,
                                0.3539588767
                            ],
                            "mulliken_charge": 0.181538,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                1.83303434082811e-07,
                                -3.3996172980925463e-06,
                                2.2922377890974202e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.5211257579,
                                1.8142478654,
                                -0.5782954692
                            ],
                            "mulliken_charge": 0.183702,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -4.763999560028521e-06,
                                -2.0031096920389655e-07,
                                1.5571343266416108e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.9365201096,
                                2.094161201,
                                -0.9588530653
                            ],
                            "mulliken_charge": 0.194379,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -3.5602440186805766e-06,
                                -1.494773364530964e-06,
                                -3.106709748784962e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.6382879578,
                                -1.8736404918,
                                0.5154801962
                            ],
                            "mulliken_charge": 0.212604,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                6.073579764352109e-06,
                                -2.3923932736993682e-06,
                                5.48020576123868e-08
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.8071217836,
                                -2.1682400408,
                                0.9003640357
                            ],
                            "mulliken_charge": 0.184142,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                7.369931885803742e-07,
                                -5.516110557605416e-06,
                                2.1523980558796054e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.4488158856,
                                -2.2122795958,
                                0.2223150785
                            ],
                            "mulliken_charge": 0.194368,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                9.637603235281815e-07,
                                -5.347924932519125e-07,
                                -6.066020859853849e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9066165012,
                                -1.9336375046,
                                -0.1578945906
                            ],
                            "mulliken_charge": 0.183708,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                5.272335887536522e-07,
                                1.256667872835766e-06,
                                -3.36371250172581e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7717535704,
                                0.2081408459,
                                -1.0853113554
                            ],
                            "mulliken_charge": 0.181548,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -4.558019412450929e-06,
                                2.2109795657411225e-07,
                                -2.3678268340800223e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1958150172,
                                2.0528131903,
                                -1.6273200538
                            ],
                            "mulliken_charge": 0.184138,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                5.839253724906041e-07,
                                2.4585336880591454e-06,
                                -1.3190288349464132e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7502144917,
                                1.7593711077,
                                -1.2430801911
                            ],
                            "mulliken_charge": 0.212587,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -2.5114460195469673e-05,
                                -1.8704509180944986e-05,
                                2.095706272142654e-06
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        0.0009,
                        0.0009,
                        0.0005,
                        0.0013
                    ],
                    "energy": -572.7843201,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 15,
                "molecule": {
                    "id": "1b701a89-b245-4349-9cb9-d5e8055e0d0f",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3186340056,
                                -0.1947848467,
                                0.1848897471
                            ],
                            "mulliken_charge": -0.073744,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                1.2432508173513542e-05,
                                -1.4685061713995097e-05,
                                7.088362693243547e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.8341801618,
                                1.0072913688,
                                -0.3374868477
                            ],
                            "mulliken_charge": -0.369531,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                2.1181940130249778e-05,
                                3.2338883169681905e-05,
                                -1.023286696451981e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5354938215,
                                1.1700698721,
                                -0.5520727779
                            ],
                            "mulliken_charge": 0.165982,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                1.3188398623339566e-05,
                                -4.356007689734924e-05,
                                1.894639412488931e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4265033404,
                                0.1313564697,
                                -0.2451326019
                            ],
                            "mulliken_charge": -0.646205,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                4.8429901120353405e-05,
                                -7.273555853450923e-06,
                                8.180624393242154e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.938629707,
                                -1.079154611,
                                0.2809053086
                            ],
                            "mulliken_charge": 0.467055,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -4.15720850143068e-05,
                                -3.0383016630757068e-05,
                                6.867264736669435e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4282451993,
                                -1.2342290167,
                                0.4921653079
                            ],
                            "mulliken_charge": -0.457252,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -7.449300383035473e-06,
                                6.125925178002561e-05,
                                -2.4815883467788393e-05
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.7946565968,
                                0.407841268,
                                -0.5038864695
                            ],
                            "mulliken_charge": -0.042651,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -6.157672576895254e-05,
                                -3.197227630151628e-05,
                                3.873938555358377e-07
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5923707731,
                                -0.5248693291,
                                -0.2280217493
                            ],
                            "mulliken_charge": -0.04267,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                4.7660782587655426e-05,
                                1.0155388193412641e-05,
                                1.3058007520744577e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9605162478,
                                -0.2483067031,
                                -0.4867590845
                            ],
                            "mulliken_charge": -0.646276,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -4.18045213276283e-05,
                                1.8538213281983255e-05,
                                -1.9779763345822504e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8514654946,
                                -1.2872500631,
                                -0.1804958519
                            ],
                            "mulliken_charge": 0.165933,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                2.1474847679557364e-05,
                                3.4389236014835e-05,
                                -1.3354694522301293e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2211203519,
                                -1.1243274817,
                                -0.3951043197
                            ],
                            "mulliken_charge": -0.369572,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -3.698571970998739e-05,
                                -4.5644444812744505e-05,
                                1.388759728942864e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7055215018,
                                0.0780907215,
                                -0.9167655009
                            ],
                            "mulliken_charge": -0.07368,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                7.496354563537145e-05,
                                4.3860543351155085e-06,
                                7.47764627490395e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.815271597,
                                1.1178485178,
                                -1.2233726974
                            ],
                            "mulliken_charge": -0.457368,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -4.9493816928483535e-05,
                                5.5310393939894795e-05,
                                -2.834589186847593e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4484294017,
                                0.9625063844,
                                -1.0120539917
                            ],
                            "mulliken_charge": 0.467275,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                4.918957102242856e-06,
                                -4.921224773592334e-05,
                                2.454187317972646e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.384521119,
                                -0.3255811496,
                                0.3534897768
                            ],
                            "mulliken_charge": 0.181543,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                3.632053611414049e-06,
                                7.666618887360457e-06,
                                -2.4831001276784913e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.520376296,
                                1.8153137605,
                                -0.5770070678
                            ],
                            "mulliken_charge": 0.183718,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                6.398612657777299e-06,
                                3.949527600340979e-07,
                                1.3190288349464132e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.9374158604,
                                2.0945057227,
                                -0.9570535566
                            ],
                            "mulliken_charge": 0.194356,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                4.27456049376617e-06,
                                -3.5111111394418852e-06,
                                4.5920344826931005e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.6378085023,
                                -1.8747241624,
                                0.5141414287
                            ],
                            "mulliken_charge": 0.212611,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -4.951082446360462e-06,
                                -1.9350795515546236e-06,
                                -3.231431673006256e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.8077723066,
                                -2.1685472453,
                                0.8985067544
                            ],
                            "mulliken_charge": 0.184121,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -6.389164027154474e-06,
                                4.762109833903956e-06,
                                -2.7117569887508636e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.4495559439,
                                -2.2119247472,
                                0.2239466367
                            ],
                            "mulliken_charge": 0.194363,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -5.4443009648719436e-06,
                                3.3561535972275498e-06,
                                -1.8651596849457161e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9073398673,
                                -1.9324942845,
                                -0.1561340762
                            ],
                            "mulliken_charge": 0.183719,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -2.0598014757759174e-06,
                                -7.2225332480876664e-06,
                                3.2900131828677726e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7714067216,
                                0.2089295308,
                                -1.0853337941
                            ],
                            "mulliken_charge": 0.181527,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                7.679846970232412e-06,
                                -2.1939720306200366e-06,
                                9.032890875420996e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.194795531,
                                2.0524292765,
                                -1.629122909
                            ],
                            "mulliken_charge": 0.184146,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                6.991986660890729e-08,
                                9.263437462617933e-06,
                                -2.4509747835608853e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7492240663,
                                1.7582144575,
                                -1.2447136171
                            ],
                            "mulliken_charge": 0.212602,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -8.581246331649946e-06,
                                -4.231096792901174e-06,
                                -4.5353426989561487e-08
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        0.0001,
                        0.0001,
                        0.0002,
                        0.0002
                    ],
                    "energy": -572.7843202,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 16,
                "molecule": {
                    "id": "3786bdc8-215d-44b9-9fbb-f38f87281852",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.3184929864,
                                -0.1948019768,
                                0.1848148177
                            ],
                            "mulliken_charge": -0.073716,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -2.7493625386297086e-05,
                                8.345030566079313e-06,
                                -6.5119962252512035e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.8338438976,
                                1.0075981703,
                                -0.3366422802
                            ],
                            "mulliken_charge": -0.369685,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -2.3632914913810664e-05,
                                -3.6288410770022884e-05,
                                1.1984643081991622e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5358097871,
                                1.1705573305,
                                -0.5512162037
                            ],
                            "mulliken_charge": 0.166032,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -1.8477742045997175e-05,
                                5.355483837017385e-05,
                                -2.275041281363878e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4266008227,
                                0.1314271261,
                                -0.2450591503
                            ],
                            "mulliken_charge": -0.646258,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                7.114818858987458e-06,
                                -9.824686121613756e-06,
                                1.2954072583893499e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9384778534,
                                -1.0794072602,
                                0.2800526638
                            ],
                            "mulliken_charge": 0.46709,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                3.424750655549261e-05,
                                5.465654870079529e-05,
                                -2.0306996934576157e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4283654094,
                                -1.234696477,
                                0.4913175958
                            ],
                            "mulliken_charge": -0.457152,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                3.304564074026924e-05,
                                -7.079103035233178e-05,
                                3.2399354405667986e-05
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.7947765529,
                                0.4078095486,
                                -0.5036328561
                            ],
                            "mulliken_charge": -0.042505,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -0.00011021638648913267,
                                2.8213611039756374e-06,
                                -1.8545772186481518e-05
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5923378918,
                                -0.5251272476,
                                -0.2280731759
                            ],
                            "mulliken_charge": -0.042805,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                2.3899366297374335e-05,
                                -2.374062930291087e-05,
                                2.1523980558796054e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9604065875,
                                -0.2484569955,
                                -0.4867438269
                            ],
                            "mulliken_charge": -0.645783,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                1.0928286178359753e-05,
                                4.1356656236106385e-05,
                                -1.311469930448153e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8515762594,
                                -1.2869904091,
                                -0.1796713426
                            ],
                            "mulliken_charge": 0.165751,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                1.601164945343977e-05,
                                -2.7795981566227492e-05,
                                7.417175038917867e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2212091614,
                                -1.1238210965,
                                -0.3942232429
                            ],
                            "mulliken_charge": -0.369435,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                5.283296299059e-05,
                                4.5455472200288e-05,
                                -7.823466155699356e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7055609874,
                                0.0782405248,
                                -0.916732262
                            ],
                            "mulliken_charge": -0.073829,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -0.00010852319188152237,
                                2.804164596242095e-05,
                                -2.361968683093871e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.8148941487,
                                1.117398075,
                                -1.2241682649
                            ],
                            "mulliken_charge": -0.457644,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                3.1055759131102224e-05,
                                -0.00010826051995020783,
                                4.233364464250652e-05
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4480430902,
                                0.9620910463,
                                -1.0129321879
                            ],
                            "mulliken_charge": 0.467239,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                6.939263302015365e-05,
                                4.587121194769231e-05,
                                -1.2761320519187863e-05
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.3844035899,
                                -0.3255336719,
                                0.3533043405
                            ],
                            "mulliken_charge": 0.181536,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -5.448080417121074e-06,
                                -7.821576429574791e-06,
                                2.1259418901356946e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.5199777514,
                                1.8158626292,
                                -0.5755144448
                            ],
                            "mulliken_charge": 0.183701,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -7.592919568502419e-06,
                                -4.100705690306184e-07,
                                -1.0563569036318694e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.9378135788,
                                2.0952709144,
                                -0.9554904057
                            ],
                            "mulliken_charge": 0.19437,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -5.614376316082799e-06,
                                5.620045494456494e-06,
                                -2.4245186178169746e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.6375970398,
                                -1.8752183776,
                                0.5126286086
                            ],
                            "mulliken_charge": 0.212597,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                1.0006099829572003e-05,
                                2.350819298958937e-06,
                                5.631383851203884e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.807993725,
                                -2.1692927713,
                                0.8969337945
                            ],
                            "mulliken_charge": 0.18415,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                6.190742784075143e-06,
                                -6.840808570925524e-06,
                                2.993326181311058e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.4498546088,
                                -2.2114865265,
                                0.2253741328
                            ],
                            "mulliken_charge": 0.194364,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                2.3375912160869816e-06,
                                -1.619495288752258e-06,
                                1.6270541932505183e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9075611735,
                                -1.9316648922,
                                -0.1545615556
                            ],
                            "mulliken_charge": 0.183695,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                1.3001315737007626e-06,
                                1.057301766694152e-05,
                                -3.656620051033395e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7714314259,
                                0.2092258539,
                                -1.085303418
                            ],
                            "mulliken_charge": 0.181557,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -1.3562564396003449e-05,
                                -2.8270302823493326e-06,
                                -8.258103164349321e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1942278464,
                                2.0517395947,
                                -1.6306323132
                            ],
                            "mulliken_charge": 0.184109,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                2.462313140308276e-06,
                                -1.3358473974550424e-05,
                                6.772778430441182e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7486947534,
                                1.7574809866,
                                -1.2463006465
                            ],
                            "mulliken_charge": 0.212621,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                1.9734409918832942e-05,
                                1.0932065630608883e-05,
                                -1.7290994039770317e-06
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.0006,
                        0.0003,
                        0.0001,
                        0.0007
                    ],
                    "energy": -572.7843202,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            },
            {
                "step": 17,
                "molecule": {
                    "id": "30ce75da-75e0-468d-8118-8c06535cf12c",
                    "charge": 0,
                    "multiplicity": 1,
                    "_pbc": null,
                    "_cell": null,
                    "atoms": [
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                1.318576375,
                                -0.1949051547,
                                0.1848850591
                            ],
                            "mulliken_charge": -0.073736,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -1.0771438910020853e-06,
                                -2.60215287352609e-06,
                                9.316349794105754e-07
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.8341222147,
                                1.007349304,
                                -0.3370847423
                            ],
                            "mulliken_charge": -0.369553,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -1.4607582942887929e-06,
                                1.8198062579561544e-06,
                                -8.957301830438393e-07
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.5355302342,
                                1.1703107938,
                                -0.5516646963
                            ],
                            "mulliken_charge": 0.16591,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -7.804568894453705e-07,
                                -7.615596281997199e-07,
                                4.781007095149606e-07
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -1.4265211729,
                                0.1314767546,
                                -0.245083318
                            ],
                            "mulliken_charge": -0.646123,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                1.1332687569016676e-05,
                                -4.144169391171181e-06,
                                4.147948843420311e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -0.9386235325,
                                -1.0792149092,
                                0.2805506778
                            ],
                            "mulliken_charge": 0.46716,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -4.4975481764648474e-06,
                                5.5406769972247615e-06,
                                -3.3353666098573343e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                0.4282219663,
                                -1.2344842274,
                                0.4918181216
                            ],
                            "mulliken_charge": -0.457339,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                4.3293625513785574e-06,
                                -1.3983973321781457e-07,
                                6.708527742205969e-07
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -2.794646806,
                                0.4080081515,
                                -0.5037601006
                            ],
                            "mulliken_charge": -0.042674,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                -1.4843798708458562e-05,
                                -5.211864651550441e-06,
                                -1.6402822761224736e-06
                            ]
                        },
                        {
                            "atomic_number": 7,
                            "_nuclear_mass": 14.00307400443,
                            "xyz_coordinates": [
                                -3.5923360141,
                                -0.5248073229,
                                -0.2281116201
                            ],
                            "mulliken_charge": -0.042668,
                            "_element_symbol": "N",
                            "energy_gradients": [
                                2.0618801745129387e-05,
                                9.255878558119674e-06,
                                9.826575847738323e-08
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -4.9604685389,
                                -0.2482887462,
                                -0.4867870314
                            ],
                            "mulliken_charge": -0.646096,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -2.3597010117443925e-05,
                                3.688745395151001e-06,
                                -4.900059840997206e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.8514578829,
                                -1.2871125521,
                                -0.1801551264
                            ],
                            "mulliken_charge": 0.165888,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -7.426623669540693e-07,
                                -4.5051070809631075e-06,
                                1.9086233858107124e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.2211085163,
                                -1.124150016,
                                -0.3947401409
                            ],
                            "mulliken_charge": -0.369553,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                2.7117569887508636e-06,
                                -9.165171704140551e-07,
                                2.777897403110641e-07
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -7.7055570819,
                                0.0780852061,
                                -0.9167600038
                            ],
                            "mulliken_charge": -0.073741,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                1.736658308475292e-06,
                                4.684631062796788e-06,
                                -1.464537746537923e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -6.8151993275,
                                1.1176449727,
                                -1.2237398478
                            ],
                            "mulliken_charge": -0.457337,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                -4.4351872143542e-06,
                                -5.5898098764634525e-06,
                                1.0847027955003456e-06
                            ]
                        },
                        {
                            "atomic_number": 6,
                            "_nuclear_mass": 12.0,
                            "xyz_coordinates": [
                                -5.4483530216,
                                0.962385455,
                                -1.0124720946
                            ],
                            "mulliken_charge": 0.467157,
                            "_element_symbol": "C",
                            "energy_gradients": [
                                9.732089541510068e-06,
                                -5.574692067466933e-07,
                                1.8576007804474558e-06
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                2.3844637675,
                                -0.3257523067,
                                0.3534403151
                            ],
                            "mulliken_charge": 0.18154,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                7.558904498260248e-08,
                                4.308575564008341e-07,
                                -1.5117808996520496e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                1.5203487469,
                                1.8154299539,
                                -0.5763180125
                            ],
                            "mulliken_charge": 0.18371,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                2.8345891868475927e-08,
                                1.6251644671259532e-07,
                                -8.503767560542778e-08
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -0.9374197514,
                                2.0949022325,
                                -0.956325096
                            ],
                            "mulliken_charge": 0.194363,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -4.7243153114126547e-08,
                                7.558904498260248e-09,
                                -1.341705548441194e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -1.6378382594,
                                -1.8748378066,
                                0.5134925469
                            ],
                            "mulliken_charge": 0.212606,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                3.477096069199714e-07,
                                -6.935294877153777e-07,
                                3.36371250172581e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                0.8077263036,
                                -2.1689507502,
                                0.8978441811
                            ],
                            "mulliken_charge": 0.184133,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -2.6456165743910867e-07,
                                -1.8519316020737607e-07,
                                -1.3228082871955433e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -5.449575131,
                                -2.2116905654,
                                0.2245446528
                            ],
                            "mulliken_charge": 0.194364,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -9.505322406562261e-07,
                                -1.8254754363298496e-06,
                                9.278555271614455e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.9073395693,
                                -1.9322159547,
                                -0.1554715156
                            ],
                            "mulliken_charge": 0.18371,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                4.875493401377859e-07,
                                8.125822335629766e-08,
                                -2.6456165743910867e-08
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -8.7714442338,
                                0.2089289112,
                                -1.0853184832
                            ],
                            "mulliken_charge": 0.18154,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -2.4566439619345807e-08,
                                -7.823466155699356e-07,
                                2.929075493075846e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -7.1946999458,
                                2.0520962095,
                                -1.6298038311
                            ],
                            "mulliken_charge": 0.184132,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                1.3965076060535807e-06,
                                -4.157397474043136e-08,
                                5.839253724906041e-07
                            ]
                        },
                        {
                            "atomic_number": 1,
                            "_nuclear_mass": 1.00782503223,
                            "xyz_coordinates": [
                                -4.7491363626,
                                1.757996514,
                                -1.2454515605
                            ],
                            "mulliken_charge": 0.212608,
                            "_element_symbol": "H",
                            "energy_gradients": [
                                -7.36993188580374e-08,
                                2.2827891584745945e-06,
                                -8.352589470577574e-07
                            ]
                        }
                    ],
                    "electronic_states": [],
                    "dipole_moment": [
                        -0.0,
                        0.0,
                        0.0,
                        0.0
                    ],
                    "energy": -572.7843202,
                    "n_occ_mos": 48,
                    "properties_and_their_derivatives": {
                        "energy": "energy_gradients"
                    }
                }
            }
        ]
    },
    "dipole_moment": [
        -0.0,
        0.0,
        0.0,
        0.0
    ],
    "energy": -572.7843202,
    "n_occ_mos": 48,
    "properties_and_their_derivatives": {
        "energy": "energy_gradients"
    },
    "_excitation_energies": [
        0.09448978180288822,
        0.13482580564656046,
        0.14828707162135743,
        0.14835689527779236,
        0.17392337832083427,
        0.18361049191885903,
        0.18657983478198653,
        0.19426778684840074,
        0.19634044696573227,
        0.19783246825586814
    ],
    "oscillator_strengths": [
        0.0,
        0.7622,
        0.0568,
        0.0,
        0.0,
        0.0,
        0.0,
        0.0007,
        0.1683,
        0.0
    ]
}