# flake8: noqa
"""
The following contains the S22 and s26 databases of weakly interacting dimers and complexes

S22 geometry data are from
P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993.
See http://www.begdb.com/index.php?action=106a6c241b8797f52e1e77317b96a201 for the original files.
All geometries are optimized at either the CCSD(T) or MP2 level except for the methyl amide dimers 
where only the hydrogen position is optimized at the DFT level (the precise optimization is written as a comment).

The S22 interaction energies are all calculated using both CCSD(T)/CBS counter poised corrected (CP) and MP2 /CBS CP.
The original S22 interaction energies are listed in the above references.
The S22 energies used here are from
Takatani, T. et al., J. Chem. Phys., 132, 144104 (2010)
where a large and more complete basis set has been used for all database members.

The original S22 set has been expanded with an extra 4 single hydrogen bonded complexes.
The expanded set is called S26. Data for the 4 extra dimers are from
Riley, K.E., Hobza, P., J. Chem. Phys. A, 111(33), 8257-8263 (2007).
Geometry optimizations: MP2/cc-pVTZ CP or DFT TPSS/TZVP noCP
Interaction energies: CCSD(T)/CBS CP or MP2/cc-pVDZ CP

The original s22 has also been expanded with 4 non-equilibrium structures for each system.
This defines the s22x5 database containing one shortened and three elongated structures:
0.9, 1.0, 1.2, 1.5 and 2.0 times the original intermolecular distance.
CCSD(T)/CBS interaction energies are consistent with the original s22 work.
Reference: L. Grafova, M. Pitonak, P. Hobza, J. Chem. Theo. Comput., 2010, ASAP article.
"""

from ase.atoms import Atoms

s22 = ['Ammonia_dimer', 'Water_dimer', 'Formic_acid_dimer', 'Formamide_dimer',
       'Uracil_dimer_h-bonded', '2-pyridoxine_2-aminopyridine_complex',
       'Adenine-thymine_Watson-Crick_complex', 'Methane_dimer', 'Ethene_dimer',
       'Benzene-methane_complex', 'Benzene_dimer_parallel_displaced', 'Pyrazine_dimer',
       'Uracil_dimer_stack', 'Indole-benzene_complex_stack',
       'Adenine-thymine_complex_stack', 'Ethene-ethyne_complex', 'Benzene-water_complex',
       'Benzene-ammonia_complex', 'Benzene-HCN_complex', 'Benzene_dimer_T-shaped',
       'Indole-benzene_T-shape_complex', 'Phenol_dimer']

s26 = s22 + ['Methanol_dimer', 'Methanol-formaldehyde_complex',
             'Methyl_amide_dimer_alpha', 'Methyl_amide_dimer_beta']

s22x5 = ['Ammonia_dimer_0.9', 'Ammonia_dimer_1.0', 'Ammonia_dimer_1.2', 'Ammonia_dimer_1.5', 'Ammonia_dimer_2.0',
         'Water_dimer_0.9', 'Water_dimer_1.0', 'Water_dimer_1.2', 'Water_dimer_1.5', 'Water_dimer_2.0',
         'Formic_acid_dimer_0.9', 'Formic_acid_dimer_1.0', 'Formic_acid_dimer_1.2', 'Formic_acid_dimer_1.5', 'Formic_acid_dimer_2.0',
         'Formamide_dimer_0.9', 'Formamide_dimer_1.0', 'Formamide_dimer_1.2', 'Formamide_dimer_1.5', 'Formamide_dimer_2.0',
         'Uracil_dimer_h-bonded_0.9', 'Uracil_dimer_h-bonded_1.0', 'Uracil_dimer_h-bonded_1.2', 'Uracil_dimer_h-bonded_1.5', 'Uracil_dimer_h-bonded_2.0',
         '2-pyridoxine_2-aminopyridine_complex_0.9', '2-pyridoxine_2-aminopyridine_complex_1.0',
         '2-pyridoxine_2-aminopyridine_complex_1.2', '2-pyridoxine_2-aminopyridine_complex_1.5', '2-pyridoxine_2-aminopyridine_complex_2.0',
         'Adenine-thymine_Watson-Crick_complex_0.9', 'Adenine-thymine_Watson-Crick_complex_1.0',
         'Adenine-thymine_Watson-Crick_complex_1.2', 'Adenine-thymine_Watson-Crick_complex_1.5', 'Adenine-thymine_Watson-Crick_complex_2.0',
         'Methane_dimer_0.9', 'Methane_dimer_1.0', 'Methane_dimer_1.2', 'Methane_dimer_1.5', 'Methane_dimer_2.0',
         'Ethene_dimer_0.9', 'Ethene_dimer_1.0', 'Ethene_dimer_1.2', 'Ethene_dimer_1.5', 'Ethene_dimer_2.0',
         'Benzene-methane_complex_0.9', 'Benzene-methane_complex_1.0', 'Benzene-methane_complex_1.2', 'Benzene-methane_complex_1.5', 'Benzene-methane_complex_2.0',
         'Benzene_dimer_parallel_displaced_0.9', 'Benzene_dimer_parallel_displaced_1.0',
         'Benzene_dimer_parallel_displaced_1.2', 'Benzene_dimer_parallel_displaced_1.5', 'Benzene_dimer_parallel_displaced_2.0',
         'Pyrazine_dimer_0.9', 'Pyrazine_dimer_1.0', 'Pyrazine_dimer_1.2', 'Pyrazine_dimer_1.5', 'Pyrazine_dimer_2.0',
         'Uracil_dimer_stack_0.9', 'Uracil_dimer_stack_1.0', 'Uracil_dimer_stack_1.2', 'Uracil_dimer_stack_1.5', 'Uracil_dimer_stack_2.0',
         'Indole-benzene_complex_stack_0.9', 'Indole-benzene_complex_stack_1.0',
         'Indole-benzene_complex_stack_1.2', 'Indole-benzene_complex_stack_1.5', 'Indole-benzene_complex_stack_2.0',
         'Adenine-thymine_complex_stack_0.9', 'Adenine-thymine_complex_stack_1.0',
         'Adenine-thymine_complex_stack_1.2', 'Adenine-thymine_complex_stack_1.5', 'Adenine-thymine_complex_stack_2.0',
         'Ethene-ethyne_complex_0.9', 'Ethene-ethyne_complex_1.0', 'Ethene-ethyne_complex_1.2', 'Ethene-ethyne_complex_1.5', 'Ethene-ethyne_complex_2.0',
         'Benzene-water_complex_0.9', 'Benzene-water_complex_1.0', 'Benzene-water_complex_1.2', 'Benzene-water_complex_1.5', 'Benzene-water_complex_2.0',
         'Benzene-ammonia_complex_0.9', 'Benzene-ammonia_complex_1.0', 'Benzene-ammonia_complex_1.2', 'Benzene-ammonia_complex_1.5', 'Benzene-ammonia_complex_2.0',
         'Benzene-HCN_complex_0.9', 'Benzene-HCN_complex_1.0', 'Benzene-HCN_complex_1.2', 'Benzene-HCN_complex_1.5', 'Benzene-HCN_complex_2.0',
         'Benzene_dimer_T-shaped_0.9', 'Benzene_dimer_T-shaped_1.0', 'Benzene_dimer_T-shaped_1.2', 'Benzene_dimer_T-shaped_1.5', 'Benzene_dimer_T-shaped_2.0',
         'Indole-benzene_T-shape_complex_0.9', 'Indole-benzene_T-shape_complex_1.0',
         'Indole-benzene_T-shape_complex_1.2', 'Indole-benzene_T-shape_complex_1.5', 'Indole-benzene_T-shape_complex_2.0',
         'Phenol_dimer_0.9', 'Phenol_dimer_1.0', 'Phenol_dimer_1.2', 'Phenol_dimer_1.5', 'Phenol_dimer_2.0']

data = {
    # --- s22 and s22x5 ---#
    '2-pyridoxine_2-aminopyridine_complex': {
        'description': "Complex, S22, S26, 2 h-bond, double h-bond, nucleic base model",
        'name': "2-pyridoxine_2-aminopyridine_complex",
        's26_number': "06",
        'interaction energy CC': -0.7372,
        'interaction energies s22x5': [-0.6561, -0.7242, -0.6041, -0.3547, -0.1414],
        'offset': 0.0130,
        'symbols': 'ONCCCCCHHHHHNCCCCCHHHHNHH',
        'magmoms': None,
        'dimer atoms': [12, 13],
        # Optimisation level:  MP2/cc-pVTZ
        'positions': [[-1.3976213, -1.8858368, -0.3673061],
                      [-1.4642550, 0.3641828, 0.0192301],
                      [-4.1857398, 0.3696669, 0.0360960],
                      [-3.4832598, 1.5783111, 0.2500752],
                      [-2.1179502, 1.5307048, 0.2338383],
                      [-2.0773833, -0.8637492, -0.1899414],
                      [-3.5156032, -0.8051950, -0.1757585],
                      [-5.2678045, 0.3707428, 0.0411419],
                      [-3.9920334, 2.5127560, 0.4214414],
                      [-1.4929196, 2.3984096, 0.3885018],
                      [-4.0401226, -1.7348452, -0.3379269],
                      [-0.4265266, 0.3612127, 0.0073538],
                      [1.4327616, 0.3639703, -0.0159508],
                      [2.1154200, -0.7803450, 0.1681099],
                      [3.5237586, -0.8016096, 0.1545027],
                      [4.2185897, 0.3735783, -0.0525929],
                      [3.5099708, 1.5615014, -0.2449763],
                      [2.1280138, 1.4953324, -0.2175374],
                      [4.0459206, -1.7361356, 0.3076883],
                      [5.2999426, 0.3666009, -0.0663349],
                      [4.0110923, 2.5024313, -0.4130052],
                      [1.5339878, 2.3893837, -0.3670565],
                      [1.3883123, -1.9083038, 0.4198149],
                      [1.8694714, -2.7812773, 0.2940385],
                      [0.4089067, -1.9079942, 0.1300860]],
        'positions 0.9': [[-0.969652624, -2.245611164, -0.386822525],
                          [-1.037789793, 0.004508753, -0.001131127],
                          [-3.759261297, 0.014028068, -0.018375760],
                          [-3.057727058, 1.221631156, 0.204402100],
                          [-1.692392879, 1.172000703, 0.205277859],
                          [-1.650068007, -1.222514751, -0.217981663],
                          [-3.088264390, -1.161828225, -0.221825966],
                          [-4.841300764, 0.016708498, -0.026892047],
                          [-3.567221821, 2.156831083, 0.369386687],
                          [-1.068064568, 2.038779450, 0.367771502],
                          [-3.612088503, -2.090701001, -0.390563867],
                          [0.000000000, 0.000000000, 0.000000000],
                          [1.673493386, 0.000000000, 0.000000000],
                          [2.352093429, -1.145324213, 0.192591910],
                          [3.760459273, -1.168677470, 0.196637005],
                          [4.459573002, 0.005477083, -0.001723239],
                          [3.755182987, 1.194447664, -0.202961469],
                          [2.372894041, 1.130328028, -0.192845808],
                          [4.279274134, -2.103975233, 0.356345736],
                          [5.541001766, -0.003103367, -0.001911235],
                          [4.259765167, 2.134632052, -0.364687797],
                          [1.782114958, 2.025258423, -0.349790900],
                          [1.620216197, -2.272201547, 0.435153550],
                          [2.101618920, -3.145888174, 0.315408858],
                          [0.644520940, -2.270442069, 0.133172072]],
        'positions 1.0': [[-0.969652624000000, -2.245611164000000, -0.386822525000000],
                          [-1.037789793000000, 0.004508753000000, -0.001131127000000],
                          [-3.759261297000000, 0.014028068000000, -0.018375760000000],
                          [-3.057727058000000, 1.221631156000000, 0.204402100000000],
                          [-1.692392879000000, 1.172000703000000, 0.205277859000000],
                          [-1.650068007000000, -1.222514751000000, -0.217981663000000],
                          [-3.088264390000000, -1.161828225000000, -0.221825966000000],
                          [-4.841300764000000, 0.016708498000000, -0.026892047000000],
                          [-3.567221821000000, 2.156831083000000, 0.369386687000000],
                          [-1.068064568000000, 2.038779450000000, 0.367771502000000],
                          [-3.612088503000000, -2.090701001000000, -0.390563867000000],
                          [0.000000000000000, 0.000000000000000, 0.000000000000000],
                          [1.859437095454546, 0.000000000000000, 0.000000000000000],
                          [2.538037138454545, -1.145324213000000, 0.192591910000000],
                          [3.946402982454545, -1.168677470000000, 0.196637005000000],
                          [4.645516711454546, 0.005477083000000, -0.001723239000000],
                          [3.941126696454545, 1.194447664000000, -0.202961469000000],
                          [2.558837750454545, 1.130328028000000, -0.192845808000000],
                          [4.465217843454545, -2.103975233000000, 0.356345736000000],
                          [5.726945475454546, -0.003103367000000, -0.001911235000000],
                          [4.445708876454546, 2.134632052000000, -0.364687797000000],
                          [1.968058667454545, 2.025258423000000, -0.349790900000000],
                          [1.806159906454545, -2.272201547000000, 0.435153550000000],
                          [2.287562629454545, -3.145888174000000, 0.315408858000000],
                          [0.830464649454546, -2.270442069000000, 0.133172072000000]],
        'positions 1.2': [[-0.969652624, -2.245611164, -0.386822525],
                          [-1.037789793, 0.004508753, -0.001131127],
                          [-3.759261297, 0.014028068, -0.018375760],
                          [-3.057727058, 1.221631156, 0.204402100],
                          [-1.692392879, 1.172000703, 0.205277859],
                          [-1.650068007, -1.222514751, -0.217981663],
                          [-3.088264390, -1.161828225, -0.221825966],
                          [-4.841300764, 0.016708498, -0.026892047],
                          [-3.567221821, 2.156831083, 0.369386687],
                          [-1.068064568, 2.038779450, 0.367771502],
                          [-3.612088503, -2.090701001, -0.390563867],
                          [0.000000000, 0.000000000, 0.000000000],
                          [2.231324514, 0.000000000, 0.000000000],
                          [2.909924557, -1.145324213, 0.192591910],
                          [4.318290401, -1.168677470, 0.196637005],
                          [5.017404130, 0.005477083, -0.001723239],
                          [4.313014115, 1.194447664, -0.202961469],
                          [2.930725169, 1.130328028, -0.192845808],
                          [4.837105262, -2.103975233, 0.356345736],
                          [6.098832894, -0.003103367, -0.001911235],
                          [4.817596295, 2.134632052, -0.364687797],
                          [2.339946086, 2.025258423, -0.349790900],
                          [2.178047325, -2.272201547, 0.435153550],
                          [2.659450048, -3.145888174, 0.315408858],
                          [1.202352068, -2.270442069, 0.133172072]],
        'positions 1.5': [[-0.969652624, -2.245611164, -0.386822525],
                          [-1.037789793, 0.004508753, -0.001131127],
                          [-3.759261297, 0.014028068, -0.018375760],
                          [-3.057727058, 1.221631156, 0.204402100],
                          [-1.692392879, 1.172000703, 0.205277859],
                          [-1.650068007, -1.222514751, -0.217981663],
                          [-3.088264390, -1.161828225, -0.221825966],
                          [-4.841300764, 0.016708498, -0.026892047],
                          [-3.567221821, 2.156831083, 0.369386687],
                          [-1.068064568, 2.038779450, 0.367771502],
                          [-3.612088503, -2.090701001, -0.390563867],
                          [0.000000000, 0.000000000, 0.000000000],
                          [2.789155642, 0.000000000, 0.000000000],
                          [3.467755685, -1.145324213, 0.192591910],
                          [4.876121529, -1.168677470, 0.196637005],
                          [5.575235258, 0.005477083, -0.001723239],
                          [4.870845243, 1.194447664, -0.202961469],
                          [3.488556297, 1.130328028, -0.192845808],
                          [5.394936390, -2.103975233, 0.356345736],
                          [6.656664022, -0.003103367, -0.001911235],
                          [5.375427423, 2.134632052, -0.364687797],
                          [2.897777214, 2.025258423, -0.349790900],
                          [2.735878453, -2.272201547, 0.435153550],
                          [3.217281176, -3.145888174, 0.315408858],
                          [1.760183196, -2.270442069, 0.133172072]],
        'positions 2.0': [[-0.969652624, -2.245611164, -0.386822525],
                          [-1.037789793, 0.004508753, -0.001131127],
                          [-3.759261297, 0.014028068, -0.018375760],
                          [-3.057727058, 1.221631156, 0.204402100],
                          [-1.692392879, 1.172000703, 0.205277859],
                          [-1.650068007, -1.222514751, -0.217981663],
                          [-3.088264390, -1.161828225, -0.221825966],
                          [-4.841300764, 0.016708498, -0.026892047],
                          [-3.567221821, 2.156831083, 0.369386687],
                          [-1.068064568, 2.038779450, 0.367771502],
                          [-3.612088503, -2.090701001, -0.390563867],
                          [0.000000000, 0.000000000, 0.000000000],
                          [3.718874190, 0.000000000, 0.000000000],
                          [4.397474233, -1.145324213, 0.192591910],
                          [5.805840077, -1.168677470, 0.196637005],
                          [6.504953806, 0.005477083, -0.001723239],
                          [5.800563791, 1.194447664, -0.202961469],
                          [4.418274845, 1.130328028, -0.192845808],
                          [6.324654938, -2.103975233, 0.356345736],
                          [7.586382570, -0.003103367, -0.001911235],
                          [6.305145971, 2.134632052, -0.364687797],
                          [3.827495762, 2.025258423, -0.349790900],
                          [3.665597001, -2.272201547, 0.435153550],
                          [4.146999724, -3.145888174, 0.315408858],
                          [2.689901744, -2.270442069, 0.133172072]]},

    'Adenine-thymine_complex_stack': {
        'description': "Complex, S22, S26, stack, dispersion bonded, nucleic base",
        'name': "Adenine-thymine_complex_stack",
        's26_number': "15",
        'interaction energy CC': -0.5056,
        'interaction energies s22x5': [-0.3465, -0.5299, -0.3569, -0.1409, -0.0399],
        'offset': -0.0243,
        'symbols': 'NCHNCCNHHNCHNCHNCHCCHHHCONHCOH',
        'magmoms': None,
        'dimer atoms': [15, 15],
        # Optimisation level:  MP2/cc-pVTZ
        'positions': [[0.2793014, 2.4068393, -0.6057517],
                      [-1.0848570, 2.4457461, -0.5511608],
                      [-1.6594403, 3.0230294, -1.2560905],
                      [-1.5977117, 1.7179877, 0.4287543],
                      [-0.4897255, 1.1714358, 1.0301910],
                      [-0.3461366, 0.2914710, 2.1172343],
                      [-1.4187090, -0.1677767, 2.8101441],
                      [-1.2388750, -0.9594802, 3.4047578],
                      [-2.2918734, -0.1788223, 2.3073619],
                      [0.8857630, -0.0700763, 2.4919494],
                      [1.9352348, 0.4072878, 1.7968022],
                      [2.9060330, 0.0788414, 2.1458181],
                      [1.9409775, 1.2242019, 0.7402202],
                      [0.6952186, 1.5779858, 0.4063984],
                      [0.8610073, 2.8298045, -1.3104502],
                      [1.2754606, -0.6478993, -1.9779104],
                      [1.4130533, -1.5536850, -0.9550667],
                      [2.4258769, -1.8670780, -0.7468778],
                      [0.3575976, -2.0239499, -0.2530575],
                      [0.4821292, -3.0179494, 0.8521221],
                      [0.1757705, -2.5756065, 1.7986281],
                      [-0.1601691, -3.8770412, 0.6639498],
                      [1.5112443, -3.3572767, 0.9513659],
                      [-0.9684711, -1.5298112, -0.5939792],
                      [-2.0029280, -1.8396957, -0.0199453],
                      [-0.9956916, -0.6383870, -1.6720420],
                      [-1.9014057, -0.2501720, -1.8985760],
                      [0.0684702, -0.1191762, -2.3763759],
                      [-0.0397875, 0.7227006, -3.2531083],
                      [2.0853289, -0.2760176, -2.4454577]],
        'positions 0.9': [[0.067390759, 1.213806097, -1.171192513],
                          [-0.034440687, 0.160916029, -2.035179690],
                          [-0.037909102, 0.307694674, -3.102311444],
                          [-0.122286497, -1.014214485, -1.431659388],
                          [-0.061278153, -0.690156063, -0.097738525],
                          [-0.083866474, -1.480006435, 1.065121981],
                          [-0.207551291, -2.830167865, 1.008466281],
                          [0.020236002, -3.318294510, 1.858492777],
                          [0.100823981, -3.261839820, 0.151791829],
                          [-0.015107287, -0.872886238, 2.254820437],
                          [0.095534438, 0.468473589, 2.286592142],
                          [0.148443656, 0.902433537, 3.277055537],
                          [0.150791629, 1.330817541, 1.268232413],
                          [0.061278153, 0.690156063, 0.097738525],
                          [0.213123816, 2.178532043, -1.420082564],
                          [2.995457244, 1.318912569, 0.115169333],
                          [3.033773997, 0.544134785, 1.248235461],
                          [3.166936649, 1.084216460, 2.174491246],
                          [2.913123372, -0.802036026, 1.213306349],
                          [2.965573998, -1.664227788, 2.429380731],
                          [2.009790775, -2.161867438, 2.585037720],
                          [3.726416066, -2.435033978, 2.315487569],
                          [3.189128467, -1.070628980, 3.313538183],
                          [2.718644614, -1.440326451, -0.080379664],
                          [2.558245305, -2.640081851, -0.255033817],
                          [2.729839539, -0.560837886, -1.168484485],
                          [2.554150647, -0.977998743, -2.072617562],
                          [2.814781928, 0.814169728, -1.152798148],
                          [2.732113465, 1.513854058, -2.149163262],
                          [3.033823338, 2.322516737, 0.179118562]],
        'positions 1.0': [[0.067390759000000, 1.213806097000000, -1.171192513000000],
                          [-0.034440687000000, 0.160916029000000, -2.035179690000000],
                          [-0.037909102000000, 0.307694674000000, -3.102311444000000],
                          [-0.122286497000000, -1.014214485000000, -1.431659388000000],
                          [-0.061278153000000, -0.690156063000000, -0.097738525000000],
                          [-0.083866474000000, -1.480006435000000, 1.065121981000000],
                          [-0.207551291000000, -2.830167865000000, 1.008466281000000],
                          [0.020236002000000, -3.318294510000000, 1.858492777000000],
                          [0.100823981000000, -3.261839820000000, 0.151791829000000],
                          [-0.015107287000000, -0.872886238000000, 2.254820437000000],
                          [0.095534438000000, 0.468473589000000, 2.286592142000000],
                          [0.148443656000000, 0.902433537000000, 3.277055537000000],
                          [0.150791629000000, 1.330817541000000, 1.268232413000000],
                          [0.061278153000000, 0.690156063000000, 0.097738525000000],
                          [0.213123816000000, 2.178532043000000, -1.420082564000000],
                          [3.314050951181818, 1.318912569000000, 0.115169333000000],
                          [3.352367704181818, 0.544134785000000, 1.248235461000000],
                          [3.485530356181818, 1.084216460000000, 2.174491246000000],
                          [3.231717079181818, -0.802036026000000, 1.213306349000000],
                          [3.284167705181818, -1.664227788000000, 2.429380731000000],
                          [2.328384482181818, -2.161867438000000, 2.585037720000000],
                          [4.045009773181818, -2.435033978000000, 2.315487569000000],
                          [3.507722174181819, -1.070628980000000, 3.313538183000000],
                          [3.037238321181818, -1.440326451000000, -0.080379664000000],
                          [2.876839012181818, -2.640081851000000, -0.255033817000000],
                          [3.048433246181818, -0.560837886000000, -1.168484485000000],
                          [2.872744354181818, -0.977998743000000, -2.072617562000000],
                          [3.133375635181818, 0.814169728000000, -1.152798148000000],
                          [3.050707172181818, 1.513854058000000, -2.149163262000000],
                          [3.352417045181818, 2.322516737000000, 0.179118562000000]],
        'positions 1.2': [[0.067390759, 1.213806097, -1.171192513],
                          [-0.034440687, 0.160916029, -2.035179690],
                          [-0.037909102, 0.307694674, -3.102311444],
                          [-0.122286497, -1.014214485, -1.431659388],
                          [-0.061278153, -0.690156063, -0.097738525],
                          [-0.083866474, -1.480006435, 1.065121981],
                          [-0.207551291, -2.830167865, 1.008466281],
                          [0.020236002, -3.318294510, 1.858492777],
                          [0.100823981, -3.261839820, 0.151791829],
                          [-0.015107287, -0.872886238, 2.254820437],
                          [0.095534438, 0.468473589, 2.286592142],
                          [0.148443656, 0.902433537, 3.277055537],
                          [0.150791629, 1.330817541, 1.268232413],
                          [0.061278153, 0.690156063, 0.097738525],
                          [0.213123816, 2.178532043, -1.420082564],
                          [3.951238365, 1.318912569, 0.115169333],
                          [3.989555118, 0.544134785, 1.248235461],
                          [4.122717770, 1.084216460, 2.174491246],
                          [3.868904493, -0.802036026, 1.213306349],
                          [3.921355119, -1.664227788, 2.429380731],
                          [2.965571896, -2.161867438, 2.585037720],
                          [4.682197187, -2.435033978, 2.315487569],
                          [4.144909588, -1.070628980, 3.313538183],
                          [3.674425735, -1.440326451, -0.080379664],
                          [3.514026426, -2.640081851, -0.255033817],
                          [3.685620660, -0.560837886, -1.168484485],
                          [3.509931768, -0.977998743, -2.072617562],
                          [3.770563049, 0.814169728, -1.152798148],
                          [3.687894586, 1.513854058, -2.149163262],
                          [3.989604459, 2.322516737, 0.179118562]],
        'positions 1.5': [[0.067390759, 1.213806097, -1.171192513],
                          [-0.034440687, 0.160916029, -2.035179690],
                          [-0.037909102, 0.307694674, -3.102311444],
                          [-0.122286497, -1.014214485, -1.431659388],
                          [-0.061278153, -0.690156063, -0.097738525],
                          [-0.083866474, -1.480006435, 1.065121981],
                          [-0.207551291, -2.830167865, 1.008466281],
                          [0.020236002, -3.318294510, 1.858492777],
                          [0.100823981, -3.261839820, 0.151791829],
                          [-0.015107287, -0.872886238, 2.254820437],
                          [0.095534438, 0.468473589, 2.286592142],
                          [0.148443656, 0.902433537, 3.277055537],
                          [0.150791629, 1.330817541, 1.268232413],
                          [0.061278153, 0.690156063, 0.097738525],
                          [0.213123816, 2.178532043, -1.420082564],
                          [4.907019487, 1.318912569, 0.115169333],
                          [4.945336240, 0.544134785, 1.248235461],
                          [5.078498892, 1.084216460, 2.174491246],
                          [4.824685615, -0.802036026, 1.213306349],
                          [4.877136241, -1.664227788, 2.429380731],
                          [3.921353018, -2.161867438, 2.585037720],
                          [5.637978309, -2.435033978, 2.315487569],
                          [5.100690710, -1.070628980, 3.313538183],
                          [4.630206857, -1.440326451, -0.080379664],
                          [4.469807548, -2.640081851, -0.255033817],
                          [4.641401782, -0.560837886, -1.168484485],
                          [4.465712890, -0.977998743, -2.072617562],
                          [4.726344171, 0.814169728, -1.152798148],
                          [4.643675708, 1.513854058, -2.149163262],
                          [4.945385581, 2.322516737, 0.179118562]],
        'positions 2.0': [[0.067390759, 1.213806097, -1.171192513],
                          [-0.034440687, 0.160916029, -2.035179690],
                          [-0.037909102, 0.307694674, -3.102311444],
                          [-0.122286497, -1.014214485, -1.431659388],
                          [-0.061278153, -0.690156063, -0.097738525],
                          [-0.083866474, -1.480006435, 1.065121981],
                          [-0.207551291, -2.830167865, 1.008466281],
                          [0.020236002, -3.318294510, 1.858492777],
                          [0.100823981, -3.261839820, 0.151791829],
                          [-0.015107287, -0.872886238, 2.254820437],
                          [0.095534438, 0.468473589, 2.286592142],
                          [0.148443656, 0.902433537, 3.277055537],
                          [0.150791629, 1.330817541, 1.268232413],
                          [0.061278153, 0.690156063, 0.097738525],
                          [0.213123816, 2.178532043, -1.420082564],
                          [6.499988023, 1.318912569, 0.115169333],
                          [6.538304776, 0.544134785, 1.248235461],
                          [6.671467428, 1.084216460, 2.174491246],
                          [6.417654151, -0.802036026, 1.213306349],
                          [6.470104777, -1.664227788, 2.429380731],
                          [5.514321554, -2.161867438, 2.585037720],
                          [7.230946845, -2.435033978, 2.315487569],
                          [6.693659246, -1.070628980, 3.313538183],
                          [6.223175393, -1.440326451, -0.080379664],
                          [6.062776084, -2.640081851, -0.255033817],
                          [6.234370318, -0.560837886, -1.168484485],
                          [6.058681426, -0.977998743, -2.072617562],
                          [6.319312707, 0.814169728, -1.152798148],
                          [6.236644244, 1.513854058, -2.149163262],
                          [6.538354117, 2.322516737, 0.179118562]]},

    'Adenine-thymine_Watson-Crick_complex': {
        'description': "Complex, S22, S26, 2 h-bonds, double h-bond, nucleic base",
        'name': "Adenine-thymine_Watson-Crick_complex",
        's26_number': "07",
        'interaction energy CC': -0.7259,
        'interaction energies s22x5': [-0.6513, -0.7099, -0.5767, -0.3222, -0.1123],
        'offset': 0.0160,
        'symbols': 'NCCCNCNCNNHHHHHNCCCNCCOOHHHHHH',
        'magmoms': None,
        'dimer atoms': [15, 15],
        # Optimisation level: MP2/cc-pVTZ
        'positions': [[0.9350155, -0.0279801, -0.3788916],
                      [1.6739638, -0.0357766, 0.7424316],
                      [3.0747955, -0.0094480, 0.5994562],
                      [3.5646109, 0.0195446, -0.7059872],
                      [2.8531510, 0.0258031, -1.8409596],
                      [1.5490760, 0.0012569, -1.5808009],
                      [4.0885824, -0.0054429, 1.5289786],
                      [5.1829921, 0.0253971, 0.7872176],
                      [4.9294871, 0.0412404, -0.5567274],
                      [1.0716177, -0.0765366, 1.9391390],
                      [0.8794435, 0.0050260, -2.4315709],
                      [6.1882591, 0.0375542, 1.1738824],
                      [5.6035368, 0.0648755, -1.3036811],
                      [0.0586915, -0.0423765, 2.0039181],
                      [1.6443796, -0.0347395, 2.7619159],
                      [-3.9211729, -0.0009646, -1.5163659],
                      [-4.6136833, 0.0169051, -0.3336520],
                      [-3.9917387, 0.0219348, 0.8663338],
                      [-2.5361367, 0.0074651, 0.8766724],
                      [-1.9256484, -0.0110593, -0.3638948],
                      [-2.5395897, -0.0149474, -1.5962357],
                      [-4.7106131, 0.0413373, 2.1738637],
                      [-1.8674730, 0.0112093, 1.9120833],
                      [-1.9416783, -0.0291878, -2.6573783],
                      [-4.4017172, -0.0036078, -2.4004924],
                      [-0.8838255, -0.0216168, -0.3784269],
                      [-5.6909220, 0.0269347, -0.4227183],
                      [-4.4439282, -0.8302573, 2.7695655],
                      [-4.4267056, 0.9186178, 2.7530256],
                      [-5.7883971, 0.0505530, 2.0247280]],
        'positions 0.9': [[0.000000000, 0.000000000, 0.000000000],
                          [-0.738685058, -0.157889771, 1.110355410],
                          [-2.139452884, -0.168053559, 0.964712563],
                          [-2.629497187, -0.008665792, -0.331201352],
                          [-1.918309833, 0.152634753, -1.454844039],
                          [-0.614262216, 0.143659867, -1.193547121],
                          [-3.152980999, -0.310697201, 1.883518666],
                          [-4.247466012, -0.237200328, 1.144874976],
                          [-3.994250734, -0.056604504, -0.187030096],
                          [-0.136179412, -0.289433845, 2.300428025],
                          [0.055161346, 0.265959015, -2.035655088],
                          [-5.252585445, -0.308958331, 1.525406574],
                          [-4.668404863, 0.026245320, -0.929656824],
                          [0.876876426, -0.329105732, 2.359811410],
                          [-0.708581316, -0.452407073, 3.108240602],
                          [4.674076612, 0.155627547, -1.128075158],
                          [5.366947235, -0.031573530, 0.039652507],
                          [4.745331442, -0.213180550, 1.225999310],
                          [3.289690418, -0.205459536, 1.237959001],
                          [2.678823212, -0.008913767, 0.013109028],
                          [3.292432779, 0.176239188, -1.205417098],
                          [5.464603172, -0.419950938, 2.517000917],
                          [2.621308338, -0.362031655, 2.261654302],
                          [2.694203350, 0.342506569, -2.253367774],
                          [5.154382378, 0.288458351, -2.002300903],
                          [1.636966971, 0.000000000, 0.000000000],
                          [6.444191927, -0.024779868, -0.049650000],
                          [5.195022957, 0.354841198, 3.233018736],
                          [5.183915029, -1.373098243, 2.962397530],
                          [6.542374655, -0.403617008, 2.368385087]],
        'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000],
                          [-0.738685058000000, -0.157889771000000, 1.110355410000000],
                          [-2.139452884000000, -0.168053559000000, 0.964712563000000],
                          [-2.629497187000000, -0.008665792000000, -0.331201352000000],
                          [-1.918309833000000, 0.152634753000000, -1.454844039000000],
                          [-0.614262216000000, 0.143659867000000, -1.193547121000000],
                          [-3.152980999000000, -0.310697201000000, 1.883518666000000],
                          [-4.247466012000000, -0.237200328000000, 1.144874976000000],
                          [-3.994250734000000, -0.056604504000000, -0.187030096000000],
                          [-0.136179412000000, -0.289433845000000, 2.300428025000000],
                          [0.055161346000000, 0.265959015000000, -2.035655088000000],
                          [-5.252585445000000, -0.308958331000000, 1.525406574000000],
                          [-4.668404863000000, 0.026245320000000, -0.929656824000000],
                          [0.876876426000000, -0.329105732000000, 2.359811410000000],
                          [-0.708581316000000, -0.452407073000000, 3.108240602000000],
                          [4.855961831000000, 0.155627547000000, -1.128075158000000],
                          [5.548832453999999, -0.031573530000000, 0.039652507000000],
                          [4.927216661000000, -0.213180550000000, 1.225999310000000],
                          [3.471575637000000, -0.205459536000000, 1.237959001000000],
                          [2.860708431000000, -0.008913767000000, 0.013109028000000],
                          [3.474317998000000, 0.176239188000000, -1.205417098000000],
                          [5.646488391000000, -0.419950938000000, 2.517000917000000],
                          [2.803193557000000, -0.362031655000000, 2.261654302000000],
                          [2.876088569000000, 0.342506569000000, -2.253367774000000],
                          [5.336267597000000, 0.288458351000000, -2.002300903000000],
                          [1.818852190000000, 0.000000000000000, 0.000000000000000],
                          [6.626077146000000, -0.024779868000000, -0.049650000000000],
                          [5.376908176000000, 0.354841198000000, 3.233018736000000],
                          [5.365800247999999, -1.373098243000000, 2.962397530000000],
                          [6.724259873999999, -0.403617008000000, 2.368385087000000]],
        'positions 1.2': [[0.000000000, 0.000000000, 0.000000000],
                          [-0.738685058, -0.157889771, 1.110355410],
                          [-2.139452884, -0.168053559, 0.964712563],
                          [-2.629497187, -0.008665792, -0.331201352],
                          [-1.918309833, 0.152634753, -1.454844039],
                          [-0.614262216, 0.143659867, -1.193547121],
                          [-3.152980999, -0.310697201, 1.883518666],
                          [-4.247466012, -0.237200328, 1.144874976],
                          [-3.994250734, -0.056604504, -0.187030096],
                          [-0.136179412, -0.289433845, 2.300428025],
                          [0.055161346, 0.265959015, -2.035655088],
                          [-5.252585445, -0.308958331, 1.525406574],
                          [-4.668404863, 0.026245320, -0.929656824],
                          [0.876876426, -0.329105732, 2.359811410],
                          [-0.708581316, -0.452407073, 3.108240602],
                          [5.219732269, 0.155627547, -1.128075158],
                          [5.912602892, -0.031573530, 0.039652507],
                          [5.290987099, -0.213180550, 1.225999310],
                          [3.835346075, -0.205459536, 1.237959001],
                          [3.224478869, -0.008913767, 0.013109028],
                          [3.838088436, 0.176239188, -1.205417098],
                          [6.010258829, -0.419950938, 2.517000917],
                          [3.166963995, -0.362031655, 2.261654302],
                          [3.239859007, 0.342506569, -2.253367774],
                          [5.700038035, 0.288458351, -2.002300903],
                          [2.182622628, 0.000000000, 0.000000000],
                          [6.989847584, -0.024779868, -0.049650000],
                          [5.740678614, 0.354841198, 3.233018736],
                          [5.729570686, -1.373098243, 2.962397530],
                          [7.088030312, -0.403617008, 2.368385087]],
        'positions 1.5': [[0.000000000, 0.000000000, 0.000000000],
                          [-0.738685058, -0.157889771, 1.110355410],
                          [-2.139452884, -0.168053559, 0.964712563],
                          [-2.629497187, -0.008665792, -0.331201352],
                          [-1.918309833, 0.152634753, -1.454844039],
                          [-0.614262216, 0.143659867, -1.193547121],
                          [-3.152980999, -0.310697201, 1.883518666],
                          [-4.247466012, -0.237200328, 1.144874976],
                          [-3.994250734, -0.056604504, -0.187030096],
                          [-0.136179412, -0.289433845, 2.300428025],
                          [0.055161346, 0.265959015, -2.035655088],
                          [-5.252585445, -0.308958331, 1.525406574],
                          [-4.668404863, 0.026245320, -0.929656824],
                          [0.876876426, -0.329105732, 2.359811410],
                          [-0.708581316, -0.452407073, 3.108240602],
                          [5.765387926, 0.155627547, -1.128075158],
                          [6.458258549, -0.031573530, 0.039652507],
                          [5.836642756, -0.213180550, 1.225999310],
                          [4.381001732, -0.205459536, 1.237959001],
                          [3.770134526, -0.008913767, 0.013109028],
                          [4.383744093, 0.176239188, -1.205417098],
                          [6.555914486, -0.419950938, 2.517000917],
                          [3.712619652, -0.362031655, 2.261654302],
                          [3.785514664, 0.342506569, -2.253367774],
                          [6.245693692, 0.288458351, -2.002300903],
                          [2.728278285, 0.000000000, 0.000000000],
                          [7.535503241, -0.024779868, -0.049650000],
                          [6.286334271, 0.354841198, 3.233018736],
                          [6.275226343, -1.373098243, 2.962397530],
                          [7.633685969, -0.403617008, 2.368385087]],
        'positions 2.0': [[0.000000000, 0.000000000, 0.000000000],
                          [-0.738685058, -0.157889771, 1.110355410],
                          [-2.139452884, -0.168053559, 0.964712563],
                          [-2.629497187, -0.008665792, -0.331201352],
                          [-1.918309833, 0.152634753, -1.454844039],
                          [-0.614262216, 0.143659867, -1.193547121],
                          [-3.152980999, -0.310697201, 1.883518666],
                          [-4.247466012, -0.237200328, 1.144874976],
                          [-3.994250734, -0.056604504, -0.187030096],
                          [-0.136179412, -0.289433845, 2.300428025],
                          [0.055161346, 0.265959015, -2.035655088],
                          [-5.252585445, -0.308958331, 1.525406574],
                          [-4.668404863, 0.026245320, -0.929656824],
                          [0.876876426, -0.329105732, 2.359811410],
                          [-0.708581316, -0.452407073, 3.108240602],
                          [6.674814021, 0.155627547, -1.128075158],
                          [7.367684644, -0.031573530, 0.039652507],
                          [6.746068851, -0.213180550, 1.225999310],
                          [5.290427827, -0.205459536, 1.237959001],
                          [4.679560621, -0.008913767, 0.013109028],
                          [5.293170188, 0.176239188, -1.205417098],
                          [7.465340581, -0.419950938, 2.517000917],
                          [4.622045747, -0.362031655, 2.261654302],
                          [4.694940759, 0.342506569, -2.253367774],
                          [7.155119787, 0.288458351, -2.002300903],
                          [3.637704380, 0.000000000, 0.000000000],
                          [8.444929336, -0.024779868, -0.049650000],
                          [7.195760366, 0.354841198, 3.233018736],
                          [7.184652438, -1.373098243, 2.962397530],
                          [8.543112064, -0.403617008, 2.368385087]]},

    'Ammonia_dimer': {
        'description': "Complex, S22, S26, 2 h-bonds",
        'name': "Ammonia_dimer",
        's26_number': "01",
        'interaction energy CC': -0.1375,
        'interaction energies s22x5': [-0.1045, -0.1362, -0.1023, -0.0481, -0.0156],
        'offset': 0.0013,
        'symbols': 'NHHHNHHH',
        'magmoms': None,
        'dimer atoms': [4, 4],
        # Optimisation level: CCSD(T)/cc-pVQZ
        'positions': [[-1.578718, -0.046611, 0.000000],
                      [-2.158621, 0.136396, -0.809565],
                      [-2.158621, 0.136396, 0.809565],
                      [-0.849471, 0.658193, 0.000000],
                      [1.578718, 0.046611, 0.000000],
                      [2.158621, -0.136396, -0.809565],
                      [0.849471, -0.658193, 0.000000],
                      [2.158621, -0.136396, 0.809565]],
        'positions 0.9': [[-0.535020551, -0.861570006, 0.000000000],
                          [-1.142058700, -0.825740733, -0.809565000],
                          [-1.142058700, -0.825740733, 0.809565000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [2.253621272, 0.000000000, 0.000000000],
                          [2.860659421, -0.035829274, -0.809565000],
                          [1.718600721, -0.861570006, 0.000000000],
                          [2.860659421, -0.035829274, 0.809565000]],
        'positions 1.0': [[-0.535020551000000, -0.861570006000000, 0.000000000000000],
                          [-1.142058700000000, -0.825740733000000, -0.809565000000000],
                          [-1.142058700000000, -0.825740733000000, 0.809565000000000],
                          [0.000000000000000, 0.000000000000000, 0.000000000000000],
                          [2.504023635454546, 0.000000000000000, 0.000000000000000],
                          [3.111061784454545, -0.035829274000000, -0.809565000000000],
                          [1.969003084454545, -0.861570006000000, 0.000000000000000],
                          [3.111061784454545, -0.035829274000000, 0.809565000000000]],
        'positions 1.2': [[-0.535020551, -0.861570006, 0.000000000],
                          [-1.142058700, -0.825740733, -0.809565000],
                          [-1.142058700, -0.825740733, 0.809565000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [3.004828362, 0.000000000, 0.000000000],
                          [3.611866511, -0.035829274, -0.809565000],
                          [2.469807811, -0.861570006, 0.000000000],
                          [3.611866511, -0.035829274, 0.809565000]],
        'positions 1.5': [[-0.535020551, -0.861570006, 0.000000000],
                          [-1.142058700, -0.825740733, -0.809565000],
                          [-1.142058700, -0.825740733, 0.809565000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [3.756035452, 0.000000000, 0.000000000],
                          [4.363073601, -0.035829274, -0.809565000],
                          [3.221014901, -0.861570006, 0.000000000],
                          [4.363073601, -0.035829274, 0.809565000]],
        'positions 2.0': [[-0.535020551, -0.861570006, 0.000000000],
                          [-1.142058700, -0.825740733, -0.809565000],
                          [-1.142058700, -0.825740733, 0.809565000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [5.008047270, 0.000000000, 0.000000000],
                          [5.615085419, -0.035829274, -0.809565000],
                          [4.473026719, -0.861570006, 0.000000000],
                          [5.615085419, -0.035829274, 0.809565000]]},

    'Benzene-methane_complex': {
        'description': "Complex, S22, S26, stack, dispersion bonded",
        'name': "Benzene-methane_complex",
        's26_number': "10",
        'interaction energy CC': -0.0629,
        'interaction energies s22x5': [-0.0473, -0.0650, -0.0490, -0.0208, -0.0052],
        'offset': -0.0021,
        'symbols': 'CCCCCCHHHHHHCHHHH',
        'magmoms': None,
        'dimer atoms': [12, 5],
        # Optimisation level:  MP2/cc-pVTZ
        'positions': [[1.3932178, 0.0362913, -0.6332803],
                      [0.7280364, -1.1884015, -0.6333017],
                      [-0.6651797, -1.2247077, -0.6332803],
                      [-1.3932041, -0.0362972, -0.6333017],
                      [-0.7280381, 1.1884163, -0.6332803],
                      [0.6651677, 1.2246987, -0.6333017],
                      [2.4742737, 0.0644484, -0.6317240],
                      [1.2929588, -2.1105409, -0.6317401],
                      [-1.1813229, -2.1750081, -0.6317240],
                      [-2.4742614, -0.0644647, -0.6317401],
                      [-1.2929508, 2.1105596, -0.6317240],
                      [1.1813026, 2.1750056, -0.6317401],
                      [0.0000000, 0.0000000, 3.0826195],
                      [0.5868776, 0.8381742, 3.4463772],
                      [-1.0193189, 0.0891638, 3.4463772],
                      [0.0000000, 0.0000000, 1.9966697],
                      [0.4324413, -0.9273380, 3.446377]],
        'positions 0.9': [[0.000011002, 0.036291078, -1.393218002],
                          [-0.000011075, -1.188401879, -0.728035925],
                          [0.000010922, -1.224707791, 0.665180078],
                          [-0.000011002, -0.036296745, 1.393204002],
                          [0.000011075, 1.188416213, 0.728037925],
                          [-0.000010922, 1.224699125, -0.665168078],
                          [0.001567004, 0.064448010, -2.474274004],
                          [0.001550866, -2.110540915, -1.292958866],
                          [0.001566862, -2.175007759, 1.181323138],
                          [0.001550996, -0.064464677, 2.474261004],
                          [0.001567134, 2.110560249, 1.292950866],
                          [0.001551138, 2.175006092, -1.181303138],
                          [3.452913900, -0.000000069, 0.000000000],
                          [3.816671953, 0.838173871, -0.586878053],
                          [3.816671906, 0.089163973, 1.019318994],
                          [2.366964900, 0.000000000, 0.000000000],
                          [3.816671841, -0.927338119, -0.432440941]],
        'positions 1.0': [[0.000011002000000, 0.036291078000000, -1.393218002000000],
                          [-0.000011075000000, -1.188401879000000, -0.728035925000000],
                          [0.000010922000000, -1.224707791000000, 0.665180078000000],
                          [-0.000011002000000, -0.036296745000000, 1.393204002000000],
                          [0.000011075000000, 1.188416213000000, 0.728037925000000],
                          [-0.000010922000000, 1.224699125000000, -0.665168078000000],
                          [0.001567004000000, 0.064448010000000, -2.474274004000000],
                          [0.001550866000000, -2.110540915000000, -1.292958866000000],
                          [0.001566862000000, -2.175007759000000, 1.181323138000000],
                          [0.001550996000000, -0.064464677000000, 2.474261004000000],
                          [0.001567134000000, 2.110560249000000, 1.292950866000000],
                          [0.001551138000000, 2.175006092000000, -1.181303138000000],
                          [3.715910000000000, -0.000000069000000, 0.000000000000000],
                          [4.079668053000000, 0.838173871000000, -0.586878053000000],
                          [4.079668005999999, 0.089163973000000, 1.019318994000000],
                          [2.629961000000000, 0.000000000000000, 0.000000000000000],
                          [4.079667940999999, -0.927338119000000, -0.432440941000000]],
        'positions 1.2': [[0.000011002, 0.036291078, -1.393218002],
                          [-0.000011075, -1.188401879, -0.728035925],
                          [0.000010922, -1.224707791, 0.665180078],
                          [-0.000011002, -0.036296745, 1.393204002],
                          [0.000011075, 1.188416213, 0.728037925],
                          [-0.000010922, 1.224699125, -0.665168078],
                          [0.001567004, 0.064448010, -2.474274004],
                          [0.001550866, -2.110540915, -1.292958866],
                          [0.001566862, -2.175007759, 1.181323138],
                          [0.001550996, -0.064464677, 2.474261004],
                          [0.001567134, 2.110560249, 1.292950866],
                          [0.001551138, 2.175006092, -1.181303138],
                          [4.241902200, -0.000000069, 0.000000000],
                          [4.605660253, 0.838173871, -0.586878053],
                          [4.605660206, 0.089163973, 1.019318994],
                          [3.155953200, 0.000000000, 0.000000000],
                          [4.605660141, -0.927338119, -0.432440941]],
        'positions 1.5': [[0.000011002, 0.036291078, -1.393218002],
                          [-0.000011075, -1.188401879, -0.728035925],
                          [0.000010922, -1.224707791, 0.665180078],
                          [-0.000011002, -0.036296745, 1.393204002],
                          [0.000011075, 1.188416213, 0.728037925],
                          [-0.000010922, 1.224699125, -0.665168078],
                          [0.001567004, 0.064448010, -2.474274004],
                          [0.001550866, -2.110540915, -1.292958866],
                          [0.001566862, -2.175007759, 1.181323138],
                          [0.001550996, -0.064464677, 2.474261004],
                          [0.001567134, 2.110560249, 1.292950866],
                          [0.001551138, 2.175006092, -1.181303138],
                          [5.030890500, -0.000000069, 0.000000000],
                          [5.394648553, 0.838173871, -0.586878053],
                          [5.394648506, 0.089163973, 1.019318994],
                          [3.944941500, 0.000000000, 0.000000000],
                          [5.394648441, -0.927338119, -0.432440941]],
        'positions 2.0': [[0.000011002, 0.036291078, -1.393218002],
                          [-0.000011075, -1.188401879, -0.728035925],
                          [0.000010922, -1.224707791, 0.665180078],
                          [-0.000011002, -0.036296745, 1.393204002],
                          [0.000011075, 1.188416213, 0.728037925],
                          [-0.000010922, 1.224699125, -0.665168078],
                          [0.001567004, 0.064448010, -2.474274004],
                          [0.001550866, -2.110540915, -1.292958866],
                          [0.001566862, -2.175007759, 1.181323138],
                          [0.001550996, -0.064464677, 2.474261004],
                          [0.001567134, 2.110560249, 1.292950866],
                          [0.001551138, 2.175006092, -1.181303138],
                          [6.345871000, -0.000000069, 0.000000000],
                          [6.709629053, 0.838173871, -0.586878053],
                          [6.709629006, 0.089163973, 1.019318994],
                          [5.259922000, 0.000000000, 0.000000000],
                          [6.709628941, -0.927338119, -0.432440941]]},

    'Benzene-ammonia_complex': {
        'description': "Complex, S22, S26",
        'name': "Benzene-ammonia_complex",
        's26_number': "18",
        'interaction energy CC': -0.1006,
        'interaction energies s22x5': [-0.0885, -0.1019, -0.0759, -0.0369, -0.0121],
        'offset': -0.0013,
        'symbols': 'CCCCCCHHHHHHNHHH',
        'magmoms': None,
        'dimer atoms': [12, 4],
        # Optimisation level:   MP2/cc-pVTZ
        'positions': [[-0.7392810, 0.5158785, -1.2071079],
                      [-1.4261442, 0.3965455, 0.0000000],
                      [-0.7392810, 0.5158785, 1.2071079],
                      [0.6342269, 0.7546398, 1.2070735],
                      [1.3210434, 0.8737566, 0.0000000],
                      [0.6342269, 0.7546398, -1.2070735],
                      [-1.2719495, 0.4206316, -2.1432894],
                      [-2.4902205, 0.2052381, 0.0000000],
                      [-1.2719495, 0.4206316, 2.1432894],
                      [1.1668005, 0.8474885, 2.1436950],
                      [2.3863585, 1.0596312, 0.0000000],
                      [1.1668005, 0.8474885, -2.1436950],
                      [0.1803930, -2.9491231, 0.0000000],
                      [0.7595495, -3.1459477, -0.8060729],
                      [0.7595495, -3.1459477, 0.8060729],
                      [0.0444167, -1.9449399, 0.0000000]],
        'positions 0.9': [[0.000000000, 0.000000000, -1.207108000],
                          [-0.094723910, -0.690687169, 0.000000000],
                          [0.000000000, 0.000000000, 1.207108000],
                          [0.189293052, 1.381194838, 1.207073000],
                          [0.284209467, 2.071771374, 0.000000000],
                          [0.189293052, 1.381194838, -1.207073000],
                          [-0.070884435, -0.536454706, -2.143289000],
                          [-0.235335157, -1.762640796, 0.000000000],
                          [-0.070884435, -0.536454706, 2.143289000],
                          [0.262434233, 1.916830087, 2.143695000],
                          [0.430373810, 3.143257869, 0.000000000],
                          [0.262434233, 1.916830087, -2.143695000],
                          [3.322432676, -0.175158455, 0.000000000],
                          [3.685723470, 0.316960994, -0.806073000],
                          [3.685723470, 0.316960994, 0.806073000],
                          [2.324338249, 0.000000000, 0.000000000]],
        'positions 1.0': [[0.000000000000000, 0.000000000000000, -1.207108000000000],
                          [-0.094723910000000, -0.690687169000000, 0.000000000000000],
                          [0.000000000000000, 0.000000000000000, 1.207108000000000],
                          [0.189293052000000, 1.381194838000000, 1.207073000000000],
                          [0.284209467000000, 2.071771374000000, 0.000000000000000],
                          [0.189293052000000, 1.381194838000000, -1.207073000000000],
                          [-0.070884435000000, -0.536454706000000, -2.143289000000000],
                          [-0.235335157000000, -1.762640796000000, 0.000000000000000],
                          [-0.070884435000000, -0.536454706000000, 2.143289000000000],
                          [0.262434233000000, 1.916830087000000, 2.143695000000000],
                          [0.430373810000000, 3.143257869000000, 0.000000000000000],
                          [0.262434233000000, 1.916830087000000, -2.143695000000000],
                          [3.580692481363636, -0.175158455000000, 0.000000000000000],
                          [3.943983275363637, 0.316960994000000, -0.806073000000000],
                          [3.943983275363637, 0.316960994000000, 0.806073000000000],
                          [2.582598054363637, 0.000000000000000, 0.000000000000000]],
        'positions 1.2': [[0.000000000, 0.000000000, -1.207108000],
                          [-0.094723910, -0.690687169, 0.000000000],
                          [0.000000000, 0.000000000, 1.207108000],
                          [0.189293052, 1.381194838, 1.207073000],
                          [0.284209467, 2.071771374, 0.000000000],
                          [0.189293052, 1.381194838, -1.207073000],
                          [-0.070884435, -0.536454706, -2.143289000],
                          [-0.235335157, -1.762640796, 0.000000000],
                          [-0.070884435, -0.536454706, 2.143289000],
                          [0.262434233, 1.916830087, 2.143695000],
                          [0.430373810, 3.143257869, 0.000000000],
                          [0.262434233, 1.916830087, -2.143695000],
                          [4.097212092, -0.175158455, 0.000000000],
                          [4.460502886, 0.316960994, -0.806073000],
                          [4.460502886, 0.316960994, 0.806073000],
                          [3.099117665, 0.000000000, 0.000000000]],
        'positions 1.5': [[0.000000000, 0.000000000, -1.207108000],
                          [-0.094723910, -0.690687169, 0.000000000],
                          [0.000000000, 0.000000000, 1.207108000],
                          [0.189293052, 1.381194838, 1.207073000],
                          [0.284209467, 2.071771374, 0.000000000],
                          [0.189293052, 1.381194838, -1.207073000],
                          [-0.070884435, -0.536454706, -2.143289000],
                          [-0.235335157, -1.762640796, 0.000000000],
                          [-0.070884435, -0.536454706, 2.143289000],
                          [0.262434233, 1.916830087, 2.143695000],
                          [0.430373810, 3.143257869, 0.000000000],
                          [0.262434233, 1.916830087, -2.143695000],
                          [4.871991508, -0.175158455, 0.000000000],
                          [5.235282302, 0.316960994, -0.806073000],
                          [5.235282302, 0.316960994, 0.806073000],
                          [3.873897081, 0.000000000, 0.000000000]],
        'positions 2.0': [[0.000000000, 0.000000000, -1.207108000],
                          [-0.094723910, -0.690687169, 0.000000000],
                          [0.000000000, 0.000000000, 1.207108000],
                          [0.189293052, 1.381194838, 1.207073000],
                          [0.284209467, 2.071771374, 0.000000000],
                          [0.189293052, 1.381194838, -1.207073000],
                          [-0.070884435, -0.536454706, -2.143289000],
                          [-0.235335157, -1.762640796, 0.000000000],
                          [-0.070884435, -0.536454706, 2.143289000],
                          [0.262434233, 1.916830087, 2.143695000],
                          [0.430373810, 3.143257869, 0.000000000],
                          [0.262434233, 1.916830087, -2.143695000],
                          [6.163290535, -0.175158455, 0.000000000],
                          [6.526581329, 0.316960994, -0.806073000],
                          [6.526581329, 0.316960994, 0.806073000],
                          [5.165196108, 0.000000000, 0.000000000]]},

    'Benzene_dimer_parallel_displaced': {
        'description': "Complex, S22, S26, stack, dispersion bonded",
        'name': "Benzene_dimer_parallel_displaced",
        's26_number': "11",
        'interaction energy CC': -0.1136,
        'interaction energies s22x5': [-0.0065, -0.1219, -0.0833, -0.0230, -0.0030],
        'offset': -0.0083,
        'symbols': 'CCCCCCHHHHHHCCCCCCHHHHHH',
        'magmoms': None,
        'dimer atoms': [12, 12],
        # Optimisation level:   MP2/cc-pVTZ
        'positions': [[-1.0478252, -1.4216736, 0.0000000],
                      [-1.4545034, -0.8554459, 1.2062048],
                      [-1.4545034, -0.8554459, -1.2062048],
                      [-2.2667970, 0.2771610, 1.2069539],
                      [-2.6714781, 0.8450211, 0.0000000],
                      [-2.2667970, 0.2771610, -1.2069539],
                      [-1.1338534, -1.2920593, -2.1423150],
                      [-2.5824943, 0.7163066, -2.1437977],
                      [-3.3030422, 1.7232700, 0.0000000],
                      [-2.5824943, 0.7163066, 2.1437977],
                      [-1.1338534, -1.2920593, 2.1423150],
                      [-0.4060253, -2.2919049, 0.0000000],
                      [1.0478252, 1.4216736, 0.0000000],
                      [1.4545034, 0.8554459, -1.2062048],
                      [1.4545034, 0.8554459, 1.2062048],
                      [2.2667970, -0.2771610, -1.2069539],
                      [2.6714781, -0.8450211, 0.0000000],
                      [2.2667970, -0.2771610, 1.2069539],
                      [0.4060253, 2.2919049, 0.0000000],
                      [1.1338534, 1.2920593, 2.1423150],
                      [2.5824943, -0.7163066, 2.1437977],
                      [3.3030422, -1.7232700, 0.0000000],
                      [2.5824943, -0.7163066, -2.1437977],
                      [1.1338534, 1.2920593, -2.1423150]],
        'positions 0.9': [[0.629051507, -1.244058476, 0.000000000],
                          [0.314072291, -0.622134657, 1.206205000],
                          [0.314072291, -0.622134657, -1.206205000],
                          [-0.314813547, 0.621699240, 1.206954000],
                          [-0.627568995, 1.244929310, 0.000000000],
                          [-0.314813547, 0.621699240, -1.206954000],
                          [0.563930576, -1.102778154, -2.142315000],
                          [-0.559388819, 1.104085746, -2.143798000],
                          [-1.116894124, 2.209685917, 0.000000000],
                          [-0.559388819, 1.104085746, 2.143798000],
                          [0.563930576, -1.102778154, 2.142315000],
                          [1.129721711, -2.202462660, 0.000000000],
                          [2.759649224, 1.244058476, 0.000000000],
                          [3.074628440, 0.622134657, -1.206205000],
                          [3.074628440, 0.622134657, 1.206205000],
                          [3.703514278, -0.621699240, -1.206954000],
                          [4.016269727, -1.244929310, 0.000000000],
                          [3.703514278, -0.621699240, 1.206954000],
                          [2.258979020, 2.202462660, 0.000000000],
                          [2.824770156, 1.102778154, 2.142315000],
                          [3.948089550, -1.104085746, 2.143798000],
                          [4.505594855, -2.209685917, 0.000000000],
                          [3.948089550, -1.104085746, -2.143798000],
                          [2.824770156, 1.102778154, -2.142315000]],
        'positions 1.0': [[0.629051507000000, -1.244058476000000, 0.000000000000000],
                          [0.314072291000000, -0.622134657000000, 1.206205000000000],
                          [0.314072291000000, -0.622134657000000, -1.206205000000000],
                          [-0.314813547000000, 0.621699240000000, 1.206954000000000],
                          [-0.627568995000000, 1.244929310000000, 0.000000000000000],
                          [-0.314813547000000, 0.621699240000000, -1.206954000000000],
                          [0.563930576000000, -1.102778154000000, -2.142315000000000],
                          [-0.559388819000000, 1.104085746000000, -2.143798000000000],
                          [-1.116894124000000, 2.209685917000000, 0.000000000000000],
                          [-0.559388819000000, 1.104085746000000, 2.143798000000000],
                          [0.563930576000000, -1.102778154000000, 2.142315000000000],
                          [1.129721711000000, -2.202462660000000, 0.000000000000000],
                          [3.136171527545454, 1.244058476000000, 0.000000000000000],
                          [3.451150743545455, 0.622134657000000, -1.206205000000000],
                          [3.451150743545455, 0.622134657000000, 1.206205000000000],
                          [4.080036581545454, -0.621699240000000, -1.206954000000000],
                          [4.392792030545455, -1.244929310000000, 0.000000000000000],
                          [4.080036581545454, -0.621699240000000, 1.206954000000000],
                          [2.635501323545455, 2.202462660000000, 0.000000000000000],
                          [3.201292459545455, 1.102778154000000, 2.142315000000000],
                          [4.324611853545455, -1.104085746000000, 2.143798000000000],
                          [4.882117158545454, -2.209685917000000, 0.000000000000000],
                          [4.324611853545455, -1.104085746000000, -2.143798000000000],
                          [3.201292459545455, 1.102778154000000, -2.142315000000000]],
        'positions 1.2': [[0.629051507, -1.244058476, 0.000000000],
                          [0.314072291, -0.622134657, 1.206205000],
                          [0.314072291, -0.622134657, -1.206205000],
                          [-0.314813547, 0.621699240, 1.206954000],
                          [-0.627568995, 1.244929310, 0.000000000],
                          [-0.314813547, 0.621699240, -1.206954000],
                          [0.563930576, -1.102778154, -2.142315000],
                          [-0.559388819, 1.104085746, -2.143798000],
                          [-1.116894124, 2.209685917, 0.000000000],
                          [-0.559388819, 1.104085746, 2.143798000],
                          [0.563930576, -1.102778154, 2.142315000],
                          [1.129721711, -2.202462660, 0.000000000],
                          [3.889216135, 1.244058476, 0.000000000],
                          [4.204195351, 0.622134657, -1.206205000],
                          [4.204195351, 0.622134657, 1.206205000],
                          [4.833081189, -0.621699240, -1.206954000],
                          [5.145836638, -1.244929310, 0.000000000],
                          [4.833081189, -0.621699240, 1.206954000],
                          [3.388545931, 2.202462660, 0.000000000],
                          [3.954337067, 1.102778154, 2.142315000],
                          [5.077656461, -1.104085746, 2.143798000],
                          [5.635161766, -2.209685917, 0.000000000],
                          [5.077656461, -1.104085746, -2.143798000],
                          [3.954337067, 1.102778154, -2.142315000]],
        'positions 1.5': [[0.629051507, -1.244058476, 0.000000000],
                          [0.314072291, -0.622134657, 1.206205000],
                          [0.314072291, -0.622134657, -1.206205000],
                          [-0.314813547, 0.621699240, 1.206954000],
                          [-0.627568995, 1.244929310, 0.000000000],
                          [-0.314813547, 0.621699240, -1.206954000],
                          [0.563930576, -1.102778154, -2.142315000],
                          [-0.559388819, 1.104085746, -2.143798000],
                          [-1.116894124, 2.209685917, 0.000000000],
                          [-0.559388819, 1.104085746, 2.143798000],
                          [0.563930576, -1.102778154, 2.142315000],
                          [1.129721711, -2.202462660, 0.000000000],
                          [5.018783046, 1.244058476, 0.000000000],
                          [5.333762262, 0.622134657, -1.206205000],
                          [5.333762262, 0.622134657, 1.206205000],
                          [5.962648100, -0.621699240, -1.206954000],
                          [6.275403549, -1.244929310, 0.000000000],
                          [5.962648100, -0.621699240, 1.206954000],
                          [4.518112842, 2.202462660, 0.000000000],
                          [5.083903978, 1.102778154, 2.142315000],
                          [6.207223372, -1.104085746, 2.143798000],
                          [6.764728677, -2.209685917, 0.000000000],
                          [6.207223372, -1.104085746, -2.143798000],
                          [5.083903978, 1.102778154, -2.142315000]],
        'positions 2.0': [[0.629051507, -1.244058476, 0.000000000],
                          [0.314072291, -0.622134657, 1.206205000],
                          [0.314072291, -0.622134657, -1.206205000],
                          [-0.314813547, 0.621699240, 1.206954000],
                          [-0.627568995, 1.244929310, 0.000000000],
                          [-0.314813547, 0.621699240, -1.206954000],
                          [0.563930576, -1.102778154, -2.142315000],
                          [-0.559388819, 1.104085746, -2.143798000],
                          [-1.116894124, 2.209685917, 0.000000000],
                          [-0.559388819, 1.104085746, 2.143798000],
                          [0.563930576, -1.102778154, 2.142315000],
                          [1.129721711, -2.202462660, 0.000000000],
                          [6.901394563, 1.244058476, 0.000000000],
                          [7.216373779, 0.622134657, -1.206205000],
                          [7.216373779, 0.622134657, 1.206205000],
                          [7.845259617, -0.621699240, -1.206954000],
                          [8.158015066, -1.244929310, 0.000000000],
                          [7.845259617, -0.621699240, 1.206954000],
                          [6.400724359, 2.202462660, 0.000000000],
                          [6.966515495, 1.102778154, 2.142315000],
                          [8.089834889, -1.104085746, 2.143798000],
                          [8.647340194, -2.209685917, 0.000000000],
                          [8.089834889, -1.104085746, -2.143798000],
                          [6.966515495, 1.102778154, -2.142315000]]},

    'Benzene_dimer_T-shaped': {
        'description': "Complex, S22, S26",
        'name': "Benzene_dimer_T-shaped",
        's26_number': "20",
        'interaction energy CC': -0.1175,
        'interaction energies s22x5': [-0.0954, -0.1214, -0.0976, -0.0486, -0.0152],
        'offset': -0.0039,
        'symbols': 'CCCCCCHHHHHHCCCCCCHHHHHH',
        'magmoms': None,
        'dimer atoms': [12, 12],
        # Optimisation level:   MP2/cc-pVTZ
        'positions': [[0.0000000, 0.0000000, 1.0590353],
                      [0.0000000, -1.2060084, 1.7576742],
                      [0.0000000, -1.2071767, 3.1515905],
                      [0.0000000, 0.0000000, 3.8485751],
                      [0.0000000, 1.2071767, 3.1515905],
                      [0.0000000, 1.2060084, 1.7576742],
                      [0.0000000, 0.0000000, -0.0215805],
                      [0.0000000, -2.1416387, 1.2144217],
                      [0.0000000, -2.1435657, 3.6929953],
                      [0.0000000, 0.0000000, 4.9301499],
                      [0.0000000, 2.1435657, 3.6929953],
                      [0.0000000, 2.1416387, 1.2144217],
                      [-1.3940633, 0.0000000, -2.4541524],
                      [-0.6970468, 1.2072378, -2.4546277],
                      [0.6970468, 1.2072378, -2.4546277],
                      [1.3940633, 0.0000000, -2.4541524],
                      [0.6970468, -1.2072378, -2.4546277],
                      [-0.6970468, -1.2072378, -2.4546277],
                      [-2.4753995, 0.0000000, -2.4503221],
                      [-1.2382321, 2.1435655, -2.4536764],
                      [1.2382321, 2.1435655, -2.4536764],
                      [2.4753995, 0.0000000, -2.4503221],
                      [1.2382321, -2.1435655, -2.4536764],
                      [-1.2382321, -2.1435655, -2.4536764]],
        'positions 0.9': [[-1.080615000, 0.000000000, 0.000000000],
                          [-1.779254000, -1.206008000, 0.000000000],
                          [-3.173171000, -1.207177000, 0.000000000],
                          [-3.870155000, 0.000000000, 0.000000000],
                          [-3.173171000, 1.207177000, 0.000000000],
                          [-1.779254000, 1.206008000, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [-1.236002000, -2.141639000, 0.000000000],
                          [-3.714575000, -2.143566000, 0.000000000],
                          [-4.951730000, 0.000000000, 0.000000000],
                          [-3.714575000, 2.143566000, 0.000000000],
                          [-1.236002000, 2.141639000, 0.000000000],
                          [2.189283067, 0.000000000, -1.394063000],
                          [2.189759067, 1.207238000, -0.697047000],
                          [2.189759067, 1.207238000, 0.697047000],
                          [2.189283067, 0.000000000, 1.394063000],
                          [2.189759067, -1.207238000, 0.697047000],
                          [2.189759067, -1.207238000, -0.697047000],
                          [2.185453067, 0.000000000, -2.475399000],
                          [2.188807067, 2.143565000, -1.238232000],
                          [2.188807067, 2.143565000, 1.238232000],
                          [2.185453067, 0.000000000, 2.475399000],
                          [2.188807067, -2.143565000, 1.238232000],
                          [2.188807067, -2.143565000, -1.238232000]],
        'positions 1.0': [[-1.080615000000000, 0.000000000000000, 0.000000000000000],
                          [-1.779254000000000, -1.206008000000000, 0.000000000000000],
                          [-3.173171000000000, -1.207177000000000, 0.000000000000000],
                          [-3.870155000000000, 0.000000000000000, 0.000000000000000],
                          [-3.173171000000000, 1.207177000000000, 0.000000000000000],
                          [-1.779254000000000, 1.206008000000000, 0.000000000000000],
                          [0.000000000000000, 0.000000000000000, 0.000000000000000],
                          [-1.236002000000000, -2.141639000000000, 0.000000000000000],
                          [-3.714575000000000, -2.143566000000000, 0.000000000000000],
                          [-4.951730000000000, 0.000000000000000, 0.000000000000000],
                          [-3.714575000000000, 2.143566000000000, 0.000000000000000],
                          [-1.236002000000000, 2.141639000000000, 0.000000000000000],
                          [2.432572000272727, 0.000000000000000, -1.394063000000000],
                          [2.433048000272727, 1.207238000000000, -0.697047000000000],
                          [2.433048000272727, 1.207238000000000, 0.697047000000000],
                          [2.432572000272727, 0.000000000000000, 1.394063000000000],
                          [2.433048000272727, -1.207238000000000, 0.697047000000000],
                          [2.433048000272727, -1.207238000000000, -0.697047000000000],
                          [2.428742000272727, 0.000000000000000, -2.475399000000000],
                          [2.432096000272727, 2.143565000000000, -1.238232000000000],
                          [2.432096000272727, 2.143565000000000, 1.238232000000000],
                          [2.428742000272727, 0.000000000000000, 2.475399000000000],
                          [2.432096000272727, -2.143565000000000, 1.238232000000000],
                          [2.432096000272727, -2.143565000000000, -1.238232000000000]],
        'positions 1.2': [[-1.080615000, 0.000000000, 0.000000000],
                          [-1.779254000, -1.206008000, 0.000000000],
                          [-3.173171000, -1.207177000, 0.000000000],
                          [-3.870155000, 0.000000000, 0.000000000],
                          [-3.173171000, 1.207177000, 0.000000000],
                          [-1.779254000, 1.206008000, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [-1.236002000, -2.141639000, 0.000000000],
                          [-3.714575000, -2.143566000, 0.000000000],
                          [-4.951730000, 0.000000000, 0.000000000],
                          [-3.714575000, 2.143566000, 0.000000000],
                          [-1.236002000, 2.141639000, 0.000000000],
                          [2.919149867, 0.000000000, -1.394063000],
                          [2.919625867, 1.207238000, -0.697047000],
                          [2.919625867, 1.207238000, 0.697047000],
                          [2.919149867, 0.000000000, 1.394063000],
                          [2.919625867, -1.207238000, 0.697047000],
                          [2.919625867, -1.207238000, -0.697047000],
                          [2.915319867, 0.000000000, -2.475399000],
                          [2.918673867, 2.143565000, -1.238232000],
                          [2.918673867, 2.143565000, 1.238232000],
                          [2.915319867, 0.000000000, 2.475399000],
                          [2.918673867, -2.143565000, 1.238232000],
                          [2.918673867, -2.143565000, -1.238232000]],
        'positions 1.5': [[-1.080615000, 0.000000000, 0.000000000],
                          [-1.779254000, -1.206008000, 0.000000000],
                          [-3.173171000, -1.207177000, 0.000000000],
                          [-3.870155000, 0.000000000, 0.000000000],
                          [-3.173171000, 1.207177000, 0.000000000],
                          [-1.779254000, 1.206008000, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [-1.236002000, -2.141639000, 0.000000000],
                          [-3.714575000, -2.143566000, 0.000000000],
                          [-4.951730000, 0.000000000, 0.000000000],
                          [-3.714575000, 2.143566000, 0.000000000],
                          [-1.236002000, 2.141639000, 0.000000000],
                          [3.649016667, 0.000000000, -1.394063000],
                          [3.649492667, 1.207238000, -0.697047000],
                          [3.649492667, 1.207238000, 0.697047000],
                          [3.649016667, 0.000000000, 1.394063000],
                          [3.649492667, -1.207238000, 0.697047000],
                          [3.649492667, -1.207238000, -0.697047000],
                          [3.645186667, 0.000000000, -2.475399000],
                          [3.648540667, 2.143565000, -1.238232000],
                          [3.648540667, 2.143565000, 1.238232000],
                          [3.645186667, 0.000000000, 2.475399000],
                          [3.648540667, -2.143565000, 1.238232000],
                          [3.648540667, -2.143565000, -1.238232000]],
        'positions 2.0': [[-1.080615000, 0.000000000, 0.000000000],
                          [-1.779254000, -1.206008000, 0.000000000],
                          [-3.173171000, -1.207177000, 0.000000000],
                          [-3.870155000, 0.000000000, 0.000000000],
                          [-3.173171000, 1.207177000, 0.000000000],
                          [-1.779254000, 1.206008000, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [-1.236002000, -2.141639000, 0.000000000],
                          [-3.714575000, -2.143566000, 0.000000000],
                          [-4.951730000, 0.000000000, 0.000000000],
                          [-3.714575000, 2.143566000, 0.000000000],
                          [-1.236002000, 2.141639000, 0.000000000],
                          [4.865461333, 0.000000000, -1.394063000],
                          [4.865937333, 1.207238000, -0.697047000],
                          [4.865937333, 1.207238000, 0.697047000],
                          [4.865461333, 0.000000000, 1.394063000],
                          [4.865937333, -1.207238000, 0.697047000],
                          [4.865937333, -1.207238000, -0.697047000],
                          [4.861631333, 0.000000000, -2.475399000],
                          [4.864985333, 2.143565000, -1.238232000],
                          [4.864985333, 2.143565000, 1.238232000],
                          [4.861631333, 0.000000000, 2.475399000],
                          [4.864985333, -2.143565000, 1.238232000],
                          [4.864985333, -2.143565000, -1.238232000]]},

    'Benzene-HCN_complex': {
        'description': "Complex, S22, S26",
        'name': "Benzene-HCN_complex",
        's26_number': "19",
        'interaction energy CC': -0.1973,
        'interaction energies s22x5': [-0.1743, -0.1960, -0.1596, -0.0906, -0.0369],
        'offset': 0.0013,
        'symbols': 'CCCCCCHHHHHHNCH',
        'magmoms': None,
        'dimer atoms': [12, 3],
        # Optimisation level:   MP2/cc-pVTZ
        'positions': [[-0.7097741, -0.9904230, 1.2077018],
                      [-1.4065340, -0.9653529, 0.0000000],
                      [-0.7097741, -0.9904230, -1.2077018],
                      [0.6839651, -1.0405105, -1.2078652],
                      [1.3809779, -1.0655522, 0.0000000],
                      [0.6839651, -1.0405105, 1.2078652],
                      [-1.2499482, -0.9686280, 2.1440507],
                      [-2.4869197, -0.9237060, 0.0000000],
                      [-1.2499482, -0.9686280, -2.1440507],
                      [1.2242882, -1.0580753, -2.1442563],
                      [2.4615886, -1.1029818, 0.0000000],
                      [1.2242882, -1.0580753, 2.1442563],
                      [-0.0034118, 3.5353926, 0.0000000],
                      [0.0751963, 2.3707040, 0.0000000],
                      [0.1476295, 1.3052847, 0.0000000]],
        'positions 0.9': [[-0.023100946, 0.696978594, 1.207702000],
                          [-0.046160335, 1.393808033, 0.000000000],
                          [-0.023100946, 0.696978594, -1.207702000],
                          [0.023085816, -0.696895106, -1.207865000],
                          [0.046190594, -1.393975010, 0.000000000],
                          [0.023085816, -0.696895106, 1.207865000],
                          [-0.038624622, 1.237369182, 2.144051000],
                          [-0.079148681, 2.474493071, 0.000000000],
                          [-0.038624622, 1.237369182, -2.144051000],
                          [0.042839694, -1.237142510, -2.144256000],
                          [0.083401415, -2.474593580, 0.000000000],
                          [0.042839694, -1.237142510, 2.144256000],
                          [4.308034683, 0.304536859, 0.000000000],
                          [3.151543935, 0.145763954, 0.000000000],
                          [2.093660645, 0.000000000, 0.000000000]],
        'positions 1.0': [[-0.023100946000000, 0.696978594000000, 1.207702000000000],
                          [-0.046160335000000, 1.393808033000000, 0.000000000000000],
                          [-0.023100946000000, 0.696978594000000, -1.207702000000000],
                          [0.023085816000000, -0.696895106000000, -1.207865000000000],
                          [0.046190594000000, -1.393975010000000, 0.000000000000000],
                          [0.023085816000000, -0.696895106000000, 1.207865000000000],
                          [-0.038624622000000, 1.237369182000000, 2.144051000000000],
                          [-0.079148681000000, 2.474493071000000, 0.000000000000000],
                          [-0.038624622000000, 1.237369182000000, -2.144051000000000],
                          [0.042839694000000, -1.237142510000000, -2.144256000000000],
                          [0.083401415000000, -2.474593580000000, 0.000000000000000],
                          [0.042839694000000, -1.237142510000000, 2.144256000000000],
                          [4.540663643636363, 0.304536859000000, 0.000000000000000],
                          [3.384172895636364, 0.145763954000000, 0.000000000000000],
                          [2.326289605636364, 0.000000000000000, 0.000000000000000]],
        'positions 1.2': [[-0.023100946, 0.696978594, 1.207702000],
                          [-0.046160335, 1.393808033, 0.000000000],
                          [-0.023100946, 0.696978594, -1.207702000],
                          [0.023085816, -0.696895106, -1.207865000],
                          [0.046190594, -1.393975010, 0.000000000],
                          [0.023085816, -0.696895106, 1.207865000],
                          [-0.038624622, 1.237369182, 2.144051000],
                          [-0.079148681, 2.474493071, 0.000000000],
                          [-0.038624622, 1.237369182, -2.144051000],
                          [0.042839694, -1.237142510, -2.144256000],
                          [0.083401415, -2.474593580, 0.000000000],
                          [0.042839694, -1.237142510, 2.144256000],
                          [5.005921565, 0.304536859, 0.000000000],
                          [3.849430817, 0.145763954, 0.000000000],
                          [2.791547527, 0.000000000, 0.000000000]],
        'positions 1.5': [[-0.023100946, 0.696978594, 1.207702000],
                          [-0.046160335, 1.393808033, 0.000000000],
                          [-0.023100946, 0.696978594, -1.207702000],
                          [0.023085816, -0.696895106, -1.207865000],
                          [0.046190594, -1.393975010, 0.000000000],
                          [0.023085816, -0.696895106, 1.207865000],
                          [-0.038624622, 1.237369182, 2.144051000],
                          [-0.079148681, 2.474493071, 0.000000000],
                          [-0.038624622, 1.237369182, -2.144051000],
                          [0.042839694, -1.237142510, -2.144256000],
                          [0.083401415, -2.474593580, 0.000000000],
                          [0.042839694, -1.237142510, 2.144256000],
                          [5.703808447, 0.304536859, 0.000000000],
                          [4.547317699, 0.145763954, 0.000000000],
                          [3.489434409, 0.000000000, 0.000000000]],
        'positions 2.0': [[-0.023100946, 0.696978594, 1.207702000],
                          [-0.046160335, 1.393808033, 0.000000000],
                          [-0.023100946, 0.696978594, -1.207702000],
                          [0.023085816, -0.696895106, -1.207865000],
                          [0.046190594, -1.393975010, 0.000000000],
                          [0.023085816, -0.696895106, 1.207865000],
                          [-0.038624622, 1.237369182, 2.144051000],
                          [-0.079148681, 2.474493071, 0.000000000],
                          [-0.038624622, 1.237369182, -2.144051000],
                          [0.042839694, -1.237142510, -2.144256000],
                          [0.083401415, -2.474593580, 0.000000000],
                          [0.042839694, -1.237142510, 2.144256000],
                          [6.866953250, 0.304536859, 0.000000000],
                          [5.710462502, 0.145763954, 0.000000000],
                          [4.652579212, 0.000000000, 0.000000000]]},

    'Benzene-water_complex': {
        'description': "Complex, S22, S26",
        'name': "Benzene-water_complex",
        's26_number': "17",
        'interaction energy CC': -0.1427,
        'interaction energies s22x5': [-0.1305, -0.1418, -0.1071, -0.0564, -0.0212],
        'offset': 0.0009,
        'symbols': 'CCCCCCHHHHHHOHH',
        'magmoms': None,
        'dimer atoms': [12, 3],
        # Optimisation level:   MP2/cc-pVTZ
        'positions': [[0.7806117, -0.6098875, -1.2075426],
                      [0.4784039, 0.7510406, -1.2079040],
                      [0.3276592, 1.4318573, 0.0000000],
                      [0.4784039, 0.7510406, 1.2079040],
                      [0.7806117, -0.6098875, 1.2075426],
                      [0.9321510, -1.2899614, 0.0000000],
                      [0.8966688, -1.1376051, -2.1441482],
                      [0.3573895, 1.2782091, -2.1440546],
                      [0.0918593, 2.4871407, 0.0000000],
                      [0.3573895, 1.2782091, 2.1440546],
                      [0.8966688, -1.1376051, 2.1441482],
                      [1.1690064, -2.3451668, 0.0000000],
                      [-2.7885270, -0.2744854, 0.0000000],
                      [-2.6229114, -1.2190831, 0.0000000],
                      [-1.9015103, 0.0979110, 0.0000000]],
        'positions 0.9': [[0.068736158, 1.392383840, -1.207543000],
                          [0.000000000, 0.000000000, -1.207904000],
                          [-0.034807303, -0.696435878, 0.000000000],
                          [0.000000000, 0.000000000, 1.207904000],
                          [0.068736158, 1.392383840, 1.207543000],
                          [0.102581137, 2.088313342, 0.000000000],
                          [0.096477114, 1.931999350, -2.144148000],
                          [-0.022815407, -0.540397951, -2.144055000],
                          [-0.086694943, -1.776497744, 0.000000000],
                          [-0.022815407, -0.540397951, 2.144055000],
                          [0.096477114, 1.931999350, 2.144148000],
                          [0.153430751, 3.168579194, 0.000000000],
                          [3.175061618, 0.124369730, 0.000000000],
                          [3.265337861, 1.079117991, 0.000000000],
                          [2.221117117, 0.000000000, 0.000000000]],
        'positions 1.0': [[0.068736158000000, 1.392383840000000, -1.207543000000000],
                          [0.000000000000000, 0.000000000000000, -1.207904000000000],
                          [-0.034807303000000, -0.696435878000000, 0.000000000000000],
                          [0.000000000000000, 0.000000000000000, 1.207904000000000],
                          [0.068736158000000, 1.392383840000000, 1.207543000000000],
                          [0.102581137000000, 2.088313342000000, 0.000000000000000],
                          [0.096477114000000, 1.931999350000000, -2.144148000000000],
                          [-0.022815407000000, -0.540397951000000, -2.144055000000000],
                          [-0.086694943000000, -1.776497744000000, 0.000000000000000],
                          [-0.022815407000000, -0.540397951000000, 2.144055000000000],
                          [0.096477114000000, 1.931999350000000, 2.144148000000000],
                          [0.153430751000000, 3.168579194000000, 0.000000000000000],
                          [3.421852408818182, 0.124369730000000, 0.000000000000000],
                          [3.512128651818182, 1.079117991000000, 0.000000000000000],
                          [2.467907907818182, 0.000000000000000, 0.000000000000000]],
        'positions 1.2': [[0.068736158, 1.392383840, -1.207543000],
                          [0.000000000, 0.000000000, -1.207904000],
                          [-0.034807303, -0.696435878, 0.000000000],
                          [0.000000000, 0.000000000, 1.207904000],
                          [0.068736158, 1.392383840, 1.207543000],
                          [0.102581137, 2.088313342, 0.000000000],
                          [0.096477114, 1.931999350, -2.144148000],
                          [-0.022815407, -0.540397951, -2.144055000],
                          [-0.086694943, -1.776497744, 0.000000000],
                          [-0.022815407, -0.540397951, 2.144055000],
                          [0.096477114, 1.931999350, 2.144148000],
                          [0.153430751, 3.168579194, 0.000000000],
                          [3.915433991, 0.124369730, 0.000000000],
                          [4.005710234, 1.079117991, 0.000000000],
                          [2.961489490, 0.000000000, 0.000000000]],
        'positions 1.5': [[0.068736158, 1.392383840, -1.207543000],
                          [0.000000000, 0.000000000, -1.207904000],
                          [-0.034807303, -0.696435878, 0.000000000],
                          [0.000000000, 0.000000000, 1.207904000],
                          [0.068736158, 1.392383840, 1.207543000],
                          [0.102581137, 2.088313342, 0.000000000],
                          [0.096477114, 1.931999350, -2.144148000],
                          [-0.022815407, -0.540397951, -2.144055000],
                          [-0.086694943, -1.776497744, 0.000000000],
                          [-0.022815407, -0.540397951, 2.144055000],
                          [0.096477114, 1.931999350, 2.144148000],
                          [0.153430751, 3.168579194, 0.000000000],
                          [4.655806363, 0.124369730, 0.000000000],
                          [4.746082606, 1.079117991, 0.000000000],
                          [3.701861862, 0.000000000, 0.000000000]],
        'positions 2.0': [[0.068736158, 1.392383840, -1.207543000],
                          [0.000000000, 0.000000000, -1.207904000],
                          [-0.034807303, -0.696435878, 0.000000000],
                          [0.000000000, 0.000000000, 1.207904000],
                          [0.068736158, 1.392383840, 1.207543000],
                          [0.102581137, 2.088313342, 0.000000000],
                          [0.096477114, 1.931999350, -2.144148000],
                          [-0.022815407, -0.540397951, -2.144055000],
                          [-0.086694943, -1.776497744, 0.000000000],
                          [-0.022815407, -0.540397951, 2.144055000],
                          [0.096477114, 1.931999350, 2.144148000],
                          [0.153430751, 3.168579194, 0.000000000],
                          [5.889760317, 0.124369730, 0.000000000],
                          [5.980036560, 1.079117991, 0.000000000],
                          [4.935815816, 0.000000000, 0.000000000]]},

    'Ethene_dimer': {
        'description': "Complex, S22, S26, stack, dispersion bonded",
        'name': "Ethene_dimer",
        's26_number': "09",
        'interaction energy CC': -0.0650,
        'interaction energies s22x5': [-0.0295, -0.0642, -0.0351, -0.0087, -0.0013],
        'offset': 0.0008,
        'symbols': 'CCHHHHCCHHHH',
        'magmoms': None,
        'dimer atoms': [6, 6],
        # Optimisation level: CCSD(T)/cc-pVQZ
        'positions': [[-0.471925, -0.471925, -1.859111],
                      [0.471925, 0.471925, -1.859111],
                      [-0.872422, -0.872422, -0.936125],
                      [0.872422, 0.872422, -0.936125],
                      [-0.870464, -0.870464, -2.783308],
                      [0.870464, 0.870464, -2.783308],
                      [-0.471925, 0.471925, 1.859111],
                      [0.471925, -0.471925, 1.859111],
                      [-0.872422, 0.872422, 0.936125],
                      [0.872422, -0.872422, 0.936125],
                      [-0.870464, 0.870464, 2.783308],
                      [0.870464, -0.870464, 2.783308]],
        'positions 0.9': [[0.000000000, -0.471925000, 0.471925000],
                          [0.000000000, 0.471925000, -0.471925000],
                          [0.922986000, -0.872422000, 0.872422000],
                          [0.922986000, 0.872422000, -0.872422000],
                          [-0.924197000, -0.870464000, 0.870464000],
                          [-0.924197000, 0.870464000, -0.870464000],
                          [3.346399800, 0.471925000, 0.471925000],
                          [3.346399800, -0.471925000, -0.471925000],
                          [2.423413800, 0.872422000, 0.872422000],
                          [2.423413800, -0.872422000, -0.872422000],
                          [4.270596800, 0.870464000, 0.870464000],
                          [4.270596800, -0.870464000, -0.870464000]],
        'positions 1.0': [[0.000000000000000, -0.471925000000000, 0.471925000000000],
                          [0.000000000000000, 0.471925000000000, -0.471925000000000],
                          [0.922986000000000, -0.872422000000000, 0.872422000000000],
                          [0.922986000000000, 0.872422000000000, -0.872422000000000],
                          [-0.924197000000000, -0.870464000000000, 0.870464000000000],
                          [-0.924197000000000, 0.870464000000000, -0.870464000000000],
                          [3.718222000000000, 0.471925000000000, 0.471925000000000],
                          [3.718222000000000, -0.471925000000000, -0.471925000000000],
                          [2.795236000000000, 0.872422000000000, 0.872422000000000],
                          [2.795236000000000, -0.872422000000000, -0.872422000000000],
                          [4.642418999999999, 0.870464000000000, 0.870464000000000],
                          [4.642418999999999, -0.870464000000000, -0.870464000000000]],
        'positions 1.2': [[0.000000000, -0.471925000, 0.471925000],
                          [0.000000000, 0.471925000, -0.471925000],
                          [0.922986000, -0.872422000, 0.872422000],
                          [0.922986000, 0.872422000, -0.872422000],
                          [-0.924197000, -0.870464000, 0.870464000],
                          [-0.924197000, 0.870464000, -0.870464000],
                          [4.461866400, 0.471925000, 0.471925000],
                          [4.461866400, -0.471925000, -0.471925000],
                          [3.538880400, 0.872422000, 0.872422000],
                          [3.538880400, -0.872422000, -0.872422000],
                          [5.386063400, 0.870464000, 0.870464000],
                          [5.386063400, -0.870464000, -0.870464000]],
        'positions 1.5': [[0.000000000, -0.471925000, 0.471925000],
                          [0.000000000, 0.471925000, -0.471925000],
                          [0.922986000, -0.872422000, 0.872422000],
                          [0.922986000, 0.872422000, -0.872422000],
                          [-0.924197000, -0.870464000, 0.870464000],
                          [-0.924197000, 0.870464000, -0.870464000],
                          [5.577333000, 0.471925000, 0.471925000],
                          [5.577333000, -0.471925000, -0.471925000],
                          [4.654347000, 0.872422000, 0.872422000],
                          [4.654347000, -0.872422000, -0.872422000],
                          [6.501530000, 0.870464000, 0.870464000],
                          [6.501530000, -0.870464000, -0.870464000]],
        'positions 2.0': [[0.000000000, -0.471925000, 0.471925000],
                          [0.000000000, 0.471925000, -0.471925000],
                          [0.922986000, -0.872422000, 0.872422000],
                          [0.922986000, 0.872422000, -0.872422000],
                          [-0.924197000, -0.870464000, 0.870464000],
                          [-0.924197000, 0.870464000, -0.870464000],
                          [7.436444000, 0.471925000, 0.471925000],
                          [7.436444000, -0.471925000, -0.471925000],
                          [6.513458000, 0.872422000, 0.872422000],
                          [6.513458000, -0.872422000, -0.872422000],
                          [8.360641000, 0.870464000, 0.870464000],
                          [8.360641000, -0.870464000, -0.870464000]]},

    'Ethene-ethyne_complex': {
        'description': "Complex, S22, S26",
        'name': "Ethene-ethyne_complex",
        's26_number': "16",
        'interaction energy CC': -0.0655,
        'interaction energies s22x5': [-0.0507, -0.0646, -0.0468, -0.0212, -0.0065],
        'offset': 0.0009,
        'symbols': 'CCHHHHCCHH',
        'magmoms': None,
        'dimer atoms': [6, 4],
        # Optimisation level: CCSD(T)/cc-pVQZ
        'positions': [[0.000000, -0.667578, -2.124659],
                      [0.000000, 0.667578, -2.124659],
                      [0.923621, -1.232253, -2.126185],
                      [-0.923621, -1.232253, -2.126185],
                      [-0.923621, 1.232253, -2.126185],
                      [0.923621, 1.232253, -2.126185],
                      [0.000000, 0.000000, 2.900503],
                      [0.000000, 0.000000, 1.693240],
                      [0.000000, 0.000000, 0.627352],
                      [0.000000, 0.000000, 3.963929]],
        'positions 0.9': [[0.000000000, -0.667578000, 0.000000000],
                          [0.000000000, 0.667578000, 0.000000000],
                          [-0.001526000, -1.232253000, -0.923621000],
                          [-0.001526000, -1.232253000, 0.923621000],
                          [-0.001526000, 1.232253000, 0.923621000],
                          [-0.001526000, 1.232253000, -0.923621000],
                          [4.749960900, 0.000000000, 0.000000000],
                          [3.542697900, 0.000000000, 0.000000000],
                          [2.476809900, 0.000000000, 0.000000000],
                          [5.813386900, 0.000000000, 0.000000000]],
        'positions 1.0': [[0.000000000000000, -0.667578000000000, 0.000000000000000],
                          [0.000000000000000, 0.667578000000000, 0.000000000000000],
                          [-0.001526000000000, -1.232253000000000, -0.923621000000000],
                          [-0.001526000000000, -1.232253000000000, 0.923621000000000],
                          [-0.001526000000000, 1.232253000000000, 0.923621000000000],
                          [-0.001526000000000, 1.232253000000000, -0.923621000000000],
                          [5.025162000000000, 0.000000000000000, 0.000000000000000],
                          [3.817899000000000, 0.000000000000000, 0.000000000000000],
                          [2.752011000000000, 0.000000000000000, 0.000000000000000],
                          [6.088588000000001, 0.000000000000000, 0.000000000000000]],
        'positions 1.2': [[0.000000000, -0.667578000, 0.000000000],
                          [0.000000000, 0.667578000, 0.000000000],
                          [-0.001526000, -1.232253000, -0.923621000],
                          [-0.001526000, -1.232253000, 0.923621000],
                          [-0.001526000, 1.232253000, 0.923621000],
                          [-0.001526000, 1.232253000, -0.923621000],
                          [5.575564200, 0.000000000, 0.000000000],
                          [4.368301200, 0.000000000, 0.000000000],
                          [3.302413200, 0.000000000, 0.000000000],
                          [6.638990200, 0.000000000, 0.000000000]],
        'positions 1.5': [[0.000000000, -0.667578000, 0.000000000],
                          [0.000000000, 0.667578000, 0.000000000],
                          [-0.001526000, -1.232253000, -0.923621000],
                          [-0.001526000, -1.232253000, 0.923621000],
                          [-0.001526000, 1.232253000, 0.923621000],
                          [-0.001526000, 1.232253000, -0.923621000],
                          [6.401167500, 0.000000000, 0.000000000],
                          [5.193904500, 0.000000000, 0.000000000],
                          [4.128016500, 0.000000000, 0.000000000],
                          [7.464593500, 0.000000000, 0.000000000]],
        'positions 2.0': [[0.000000000, -0.667578000, 0.000000000],
                          [0.000000000, 0.667578000, 0.000000000],
                          [-0.001526000, -1.232253000, -0.923621000],
                          [-0.001526000, -1.232253000, 0.923621000],
                          [-0.001526000, 1.232253000, 0.923621000],
                          [-0.001526000, 1.232253000, -0.923621000],
                          [7.777173000, 0.000000000, 0.000000000],
                          [6.569910000, 0.000000000, 0.000000000],
                          [5.504022000, 0.000000000, 0.000000000],
                          [8.840599000, 0.000000000, 0.000000000]]},

    'Formamide_dimer': {
        'description': "Complex, S22, S26, 2 h-bonds, double h-bond",
        'name': "Formamide_dimer",
        's26_number': "04",
        'interaction energy CC': -0.6990,
        'interaction energies s22x5': [-0.6132, -0.6917, -0.5811, -0.3512, -0.1522],
        'offset': 0.0073,
        'symbols': 'CONHHHCONHHH',
        'magmoms': None,
        'dimer atoms': [6, 6],
        # Optimisation level: MP2/cc-pVTZ
        'positions': [[-2.018649, 0.052883, 0.000000],
                      [-1.452200, 1.143634, 0.000000],
                      [-1.407770, -1.142484, 0.000000],
                      [-1.964596, -1.977036, 0.000000],
                      [-0.387244, -1.207782, 0.000000],
                      [-3.117061, -0.013701, 0.000000],
                      [2.018649, -0.052883, 0.000000],
                      [1.452200, -1.143634, 0.000000],
                      [1.407770, 1.142484, 0.000000],
                      [1.964596, 1.977036, 0.000000],
                      [0.387244, 1.207782, 0.000000],
                      [3.117061, 0.013701, 0.000000]],
        'positions 0.9': [[-0.604120150, -1.070346233, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [-0.035273679, -2.286277608, 0.000000000],
                          [-0.620847527, -3.100915874, 0.000000000],
                          [0.982356530, -2.387103713, 0.000000000],
                          [-1.704185444, -1.098607493, 0.000000000],
                          [3.242982655, -1.316757480, 0.000000000],
                          [2.638862505, -2.387103713, 0.000000000],
                          [2.674136184, -0.100826104, 0.000000000],
                          [3.259710032, 0.713812161, 0.000000000],
                          [1.656505975, 0.000000000, 0.000000000],
                          [4.343047949, -1.288496220, 0.000000000]],
        'positions 1.0': [[-0.604120150000000, -1.070346233000000, 0.000000000000000],
                          [0.000000000000000, 0.000000000000000, 0.000000000000000],
                          [-0.035273679000000, -2.286277608000000, 0.000000000000000],
                          [-0.620847527000000, -3.100915874000000, 0.000000000000000],
                          [0.982356530000000, -2.387103713000000, 0.000000000000000],
                          [-1.704185444000000, -1.098607493000000, 0.000000000000000],
                          [3.427038874545455, -1.316757480000000, 0.000000000000000],
                          [2.822918724545455, -2.387103713000000, 0.000000000000000],
                          [2.858192403545455, -0.100826104000000, 0.000000000000000],
                          [3.443766251545455, 0.713812161000000, 0.000000000000000],
                          [1.840562194545454, 0.000000000000000, 0.000000000000000],
                          [4.527104168545454, -1.288496220000000, 0.000000000000000]],
        'positions 1.2': [[-0.604120150, -1.070346233, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [-0.035273679, -2.286277608, 0.000000000],
                          [-0.620847527, -3.100915874, 0.000000000],
                          [0.982356530, -2.387103713, 0.000000000],
                          [-1.704185444, -1.098607493, 0.000000000],
                          [3.795151314, -1.316757480, 0.000000000],
                          [3.191031164, -2.387103713, 0.000000000],
                          [3.226304843, -0.100826104, 0.000000000],
                          [3.811878691, 0.713812161, 0.000000000],
                          [2.208674634, 0.000000000, 0.000000000],
                          [4.895216608, -1.288496220, 0.000000000]],
        'positions 1.5': [[-0.604120150, -1.070346233, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [-0.035273679, -2.286277608, 0.000000000],
                          [-0.620847527, -3.100915874, 0.000000000],
                          [0.982356530, -2.387103713, 0.000000000],
                          [-1.704185444, -1.098607493, 0.000000000],
                          [4.347319973, -1.316757480, 0.000000000],
                          [3.743199823, -2.387103713, 0.000000000],
                          [3.778473502, -0.100826104, 0.000000000],
                          [4.364047350, 0.713812161, 0.000000000],
                          [2.760843293, 0.000000000, 0.000000000],
                          [5.447385267, -1.288496220, 0.000000000]],
        'positions 2.0': [[-0.604120150, -1.070346233, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [-0.035273679, -2.286277608, 0.000000000],
                          [-0.620847527, -3.100915874, 0.000000000],
                          [0.982356530, -2.387103713, 0.000000000],
                          [-1.704185444, -1.098607493, 0.000000000],
                          [5.267601070, -1.316757480, 0.000000000],
                          [4.663480920, -2.387103713, 0.000000000],
                          [4.698754599, -0.100826104, 0.000000000],
                          [5.284328447, 0.713812161, 0.000000000],
                          [3.681124390, 0.000000000, 0.000000000],
                          [6.367666364, -1.288496220, 0.000000000]]},

    'Formic_acid_dimer': {
        'description': "Complex, S22, S26, 2 h-bonds, double h-bond",
        'name': "Formic_acid_dimer",
        's26_number': "03",
        'interaction energy CC': -0.8152,
        'interaction energies s22x5': [-0.7086, -0.8061, -0.6773, -0.4007, -0.1574],
        'offset': 0.0091,
        'symbols': 'COOHHCOOHH',
        'magmoms': None,
        'dimer atoms': [5, 5],
        # Optimisation level:  CCSD(T)/cc-pVTZ
        'positions': [[-1.888896, -0.179692, 0.000000],
                      [-1.493280, 1.073689, 0.000000],
                      [-1.170435, -1.166590, 0.000000],
                      [-2.979488, -0.258829, 0.000000],
                      [-0.498833, 1.107195, 0.000000],
                      [1.888896, 0.179692, 0.000000],
                      [1.493280, -1.073689, 0.000000],
                      [1.170435, 1.166590, 0.000000],
                      [2.979488, 0.258829, 0.000000],
                      [0.498833, -1.107195, 0.000000]],
        'positions 0.9': [[-1.434944263, -1.236643950, 0.000000000],
                          [-0.995009531, 0.001876693, 0.000000000],
                          [-0.752030700, -2.248465543, 0.000000000],
                          [-2.527660580, -1.276950582, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [2.186205474, -1.011821594, 0.000000000],
                          [1.746270742, -2.250342236, 0.000000000],
                          [1.503291911, 0.000000000, 0.000000000],
                          [3.278921791, -0.971514961, 0.000000000],
                          [0.751261211, -2.248465543, 0.000000000]],
        'positions 1.0': [[-1.434944263000000, -1.236643950000000, 0.000000000000000],
                          [-0.995009531000000, 0.001876693000000, 0.000000000000000],
                          [-0.752030700000000, -2.248465543000000, 0.000000000000000],
                          [-2.527660580000000, -1.276950582000000, 0.000000000000000],
                          [0.000000000000000, 0.000000000000000, 0.000000000000000],
                          [2.353237908636364, -1.011821594000000, 0.000000000000000],
                          [1.913303176636364, -2.250342236000000, 0.000000000000000],
                          [1.670324345636364, 0.000000000000000, 0.000000000000000],
                          [3.445954225636364, -0.971514961000000, 0.000000000000000],
                          [0.918293645636364, -2.248465543000000, 0.000000000000000]],
        'positions 1.2': [[-1.434944263, -1.236643950, 0.000000000],
                          [-0.995009531, 0.001876693, 0.000000000],
                          [-0.752030700, -2.248465543, 0.000000000],
                          [-2.527660580, -1.276950582, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [2.687302778, -1.011821594, 0.000000000],
                          [2.247368046, -2.250342236, 0.000000000],
                          [2.004389215, 0.000000000, 0.000000000],
                          [3.780019095, -0.971514961, 0.000000000],
                          [1.252358515, -2.248465543, 0.000000000]],
        'positions 1.5': [[-1.434944263, -1.236643950, 0.000000000],
                          [-0.995009531, 0.001876693, 0.000000000],
                          [-0.752030700, -2.248465543, 0.000000000],
                          [-2.527660580, -1.276950582, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [3.188400082, -1.011821594, 0.000000000],
                          [2.748465350, -2.250342236, 0.000000000],
                          [2.505486519, 0.000000000, 0.000000000],
                          [4.281116399, -0.971514961, 0.000000000],
                          [1.753455819, -2.248465543, 0.000000000]],
        'positions 2.0': [[-1.434944263, -1.236643950, 0.000000000],
                          [-0.995009531, 0.001876693, 0.000000000],
                          [-0.752030700, -2.248465543, 0.000000000],
                          [-2.527660580, -1.276950582, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [4.023562255, -1.011821594, 0.000000000],
                          [3.583627523, -2.250342236, 0.000000000],
                          [3.340648692, 0.000000000, 0.000000000],
                          [5.116278572, -0.971514961, 0.000000000],
                          [2.588617992, -2.248465543, 0.000000000]]},

    'Indole-benzene_complex_stack': {
        'description': "Complex, S22, S26, stack, dispersion bonded",
        'name': "Indole-benzene_complex_stack",
        's26_number': "14",
        'interaction energy CC': -0.1990,
        'interaction energies s22x5': [-0.0924, -0.2246, -0.1565, -0.0468, -0.0043],
        'offset': -0.0256,
        'symbols': 'CCCCCCHHHHHHHCCHCCHCNCCHCHHH',
        'magmoms': None,
        'dimer atoms': [12, 16],
        # Optimisation level:  MP2/cc-pVTZ
        'positions': [[-0.0210742, 1.5318615, -1.3639345],
                      [-1.2746794, 0.9741030, -1.6074097],
                      [-1.3783055, -0.2256981, -2.3084154],
                      [-0.2289426, -0.8664053, -2.7687944],
                      [1.0247882, -0.3035171, -2.5312410],
                      [1.1289996, 0.8966787, -1.8299830],
                      [0.0600740, 2.4565627, -0.8093957],
                      [-2.1651002, 1.4654521, -1.2405676],
                      [-2.3509735, -0.6616122, -2.4926698],
                      [-0.3103419, -1.7955762, -3.3172704],
                      [1.9165847, -0.7940845, -2.8993942],
                      [2.1000347, 1.3326757, -1.6400420],
                      [-2.9417647, 0.8953834, 2.2239054],
                      [-2.0220674, 0.4258540, 1.9013549],
                      [-0.8149418, 1.0740453, 2.1066982],
                      [-0.7851529, 2.0443812, 2.5856086],
                      [0.3704286, 0.4492852, 1.6847458],
                      [1.7508619, 0.8038935, 1.7194004],
                      [2.1870108, 1.6998281, 2.1275903],
                      [2.4451359, -0.2310742, 1.1353313],
                      [1.5646462, -1.2137812, 0.7555384],
                      [0.2861214, -0.8269486, 1.0618752],
                      [-0.9284667, -1.4853121, 0.8606937],
                      [-0.9729200, -2.4554847, 0.3834013],
                      [-2.0792848, -0.8417668, 1.2876443],
                      [-3.0389974, -1.3203846, 1.1468400],
                      [1.8075741, -2.0366963, 0.2333038],
                      [3.5028794, -0.3485344, 0.969523]],
        'positions 0.9': [[0.000000000, 0.000000000, 0.000000000],
                          [-0.044485647, -1.177978626, 0.743160105],
                          [-0.010824638, -2.411208517, 0.095333145],
                          [0.064150773, -2.466933785, -1.295623602],
                          [0.100950904, -1.287437054, -2.038959973],
                          [0.067356799, -0.053500209, -1.391376263],
                          [-0.013797739, 0.956881587, 0.503348328],
                          [-0.091346970, -1.134458005, 1.822398921],
                          [-0.039754009, -3.325680275, 0.672358669],
                          [0.085389531, -3.424849020, -1.798373823],
                          [0.146442780, -1.330172544, -3.119514770],
                          [0.100852832, 0.862456237, -1.964945566],
                          [2.717766027, -0.578056849, 3.494904751],
                          [2.793508398, -0.571969873, 2.415753956],
                          [2.753054336, 0.633650134, 1.734349558],
                          [2.645935858, 1.567038531, 2.272036098],
                          [2.855804852, 0.624347564, 0.333339655],
                          [2.845637545, 1.633662034, -0.673499279],
                          [2.762013625, 2.698030593, -0.533251753],
                          [2.976224608, 0.992808148, -1.884517470],
                          [3.081930238, -0.360086596, -1.675422891],
                          [2.997750328, -0.624347564, -0.333339655],
                          [3.046288127, -1.839842986, 0.351754941],
                          [3.153106953, -2.780217935, -0.172940228],
                          [2.941516868, -1.796211682, 1.733036170],
                          [2.973148444, -2.718261443, 2.297634930],
                          [3.103876306, -1.056446212, -2.398978775],
                          [3.012441631, 1.398036276, -2.881807744]],
        'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000],
                          [-0.044485647000000, -1.177978626000000, 0.743160105000000],
                          [-0.010824638000000, -2.411208517000000, 0.095333145000000],
                          [0.064150773000000, -2.466933785000000, -1.295623602000000],
                          [0.100950904000000, -1.287437054000000, -2.038959973000000],
                          [0.067356799000000, -0.053500209000000, -1.391376263000000],
                          [-0.013797739000000, 0.956881587000000, 0.503348328000000],
                          [-0.091346970000000, -1.134458005000000, 1.822398921000000],
                          [-0.039754009000000, -3.325680275000000, 0.672358669000000],
                          [0.085389531000000, -3.424849020000000, -1.798373823000000],
                          [0.146442780000000, -1.330172544000000, -3.119514770000000],
                          [0.100852832000000, 0.862456237000000, -1.964945566000000],
                          [3.042963537000000, -0.578056849000000, 3.494904751000000],
                          [3.118705908000000, -0.571969873000000, 2.415753956000000],
                          [3.078251846000000, 0.633650134000000, 1.734349558000000],
                          [2.971133368000000, 1.567038531000000, 2.272036098000000],
                          [3.181002362000000, 0.624347564000000, 0.333339655000000],
                          [3.170835055000000, 1.633662034000000, -0.673499279000000],
                          [3.087211135000000, 2.698030593000000, -0.533251753000000],
                          [3.301422118000000, 0.992808148000000, -1.884517470000000],
                          [3.407127748000000, -0.360086596000000, -1.675422891000000],
                          [3.322947838000000, -0.624347564000000, -0.333339655000000],
                          [3.371485637000000, -1.839842986000000, 0.351754941000000],
                          [3.478304463000000, -2.780217935000000, -0.172940228000000],
                          [3.266714378000000, -1.796211682000000, 1.733036170000000],
                          [3.298345954000000, -2.718261443000000, 2.297634930000000],
                          [3.429073816000000, -1.056446212000000, -2.398978775000000],
                          [3.337639141000000, 1.398036276000000, -2.881807744000000]],
        'positions 1.2': [[0.000000000, 0.000000000, 0.000000000],
                          [-0.044485647, -1.177978626, 0.743160105],
                          [-0.010824638, -2.411208517, 0.095333145],
                          [0.064150773, -2.466933785, -1.295623602],
                          [0.100950904, -1.287437054, -2.038959973],
                          [0.067356799, -0.053500209, -1.391376263],
                          [-0.013797739, 0.956881587, 0.503348328],
                          [-0.091346970, -1.134458005, 1.822398921],
                          [-0.039754009, -3.325680275, 0.672358669],
                          [0.085389531, -3.424849020, -1.798373823],
                          [0.146442780, -1.330172544, -3.119514770],
                          [0.100852832, 0.862456237, -1.964945566],
                          [3.693358557, -0.578056849, 3.494904751],
                          [3.769100928, -0.571969873, 2.415753956],
                          [3.728646866, 0.633650134, 1.734349558],
                          [3.621528388, 1.567038531, 2.272036098],
                          [3.831397382, 0.624347564, 0.333339655],
                          [3.821230075, 1.633662034, -0.673499279],
                          [3.737606155, 2.698030593, -0.533251753],
                          [3.951817138, 0.992808148, -1.884517470],
                          [4.057522768, -0.360086596, -1.675422891],
                          [3.973342858, -0.624347564, -0.333339655],
                          [4.021880657, -1.839842986, 0.351754941],
                          [4.128699483, -2.780217935, -0.172940228],
                          [3.917109398, -1.796211682, 1.733036170],
                          [3.948740974, -2.718261443, 2.297634930],
                          [4.079468836, -1.056446212, -2.398978775],
                          [3.988034161, 1.398036276, -2.881807744]],
        'positions 1.5': [[0.000000000, 0.000000000, 0.000000000],
                          [-0.044485647, -1.177978626, 0.743160105],
                          [-0.010824638, -2.411208517, 0.095333145],
                          [0.064150773, -2.466933785, -1.295623602],
                          [0.100950904, -1.287437054, -2.038959973],
                          [0.067356799, -0.053500209, -1.391376263],
                          [-0.013797739, 0.956881587, 0.503348328],
                          [-0.091346970, -1.134458005, 1.822398921],
                          [-0.039754009, -3.325680275, 0.672358669],
                          [0.085389531, -3.424849020, -1.798373823],
                          [0.146442780, -1.330172544, -3.119514770],
                          [0.100852832, 0.862456237, -1.964945566],
                          [4.668951087, -0.578056849, 3.494904751],
                          [4.744693458, -0.571969873, 2.415753956],
                          [4.704239396, 0.633650134, 1.734349558],
                          [4.597120918, 1.567038531, 2.272036098],
                          [4.806989912, 0.624347564, 0.333339655],
                          [4.796822605, 1.633662034, -0.673499279],
                          [4.713198685, 2.698030593, -0.533251753],
                          [4.927409668, 0.992808148, -1.884517470],
                          [5.033115298, -0.360086596, -1.675422891],
                          [4.948935388, -0.624347564, -0.333339655],
                          [4.997473187, -1.839842986, 0.351754941],
                          [5.104292013, -2.780217935, -0.172940228],
                          [4.892701928, -1.796211682, 1.733036170],
                          [4.924333504, -2.718261443, 2.297634930],
                          [5.055061366, -1.056446212, -2.398978775],
                          [4.963626691, 1.398036276, -2.881807744]],
        'positions 2.0': [[0.000000000, 0.000000000, 0.000000000],
                          [-0.044485647, -1.177978626, 0.743160105],
                          [-0.010824638, -2.411208517, 0.095333145],
                          [0.064150773, -2.466933785, -1.295623602],
                          [0.100950904, -1.287437054, -2.038959973],
                          [0.067356799, -0.053500209, -1.391376263],
                          [-0.013797739, 0.956881587, 0.503348328],
                          [-0.091346970, -1.134458005, 1.822398921],
                          [-0.039754009, -3.325680275, 0.672358669],
                          [0.085389531, -3.424849020, -1.798373823],
                          [0.146442780, -1.330172544, -3.119514770],
                          [0.100852832, 0.862456237, -1.964945566],
                          [6.294938637, -0.578056849, 3.494904751],
                          [6.370681008, -0.571969873, 2.415753956],
                          [6.330226946, 0.633650134, 1.734349558],
                          [6.223108468, 1.567038531, 2.272036098],
                          [6.432977462, 0.624347564, 0.333339655],
                          [6.422810155, 1.633662034, -0.673499279],
                          [6.339186235, 2.698030593, -0.533251753],
                          [6.553397218, 0.992808148, -1.884517470],
                          [6.659102848, -0.360086596, -1.675422891],
                          [6.574922938, -0.624347564, -0.333339655],
                          [6.623460737, -1.839842986, 0.351754941],
                          [6.730279563, -2.780217935, -0.172940228],
                          [6.518689478, -1.796211682, 1.733036170],
                          [6.550321054, -2.718261443, 2.297634930],
                          [6.681048916, -1.056446212, -2.398978775],
                          [6.589614241, 1.398036276, -2.881807744]]},

    'Indole-benzene_T-shape_complex': {
        'description': "Complex, S22, S26",
        'name': "Indole-benzene_T-shape_complex",
        's26_number': "21",
        'interaction energy CC': -0.2437,
        'interaction energies s22x5': [-0.2164, -0.2489, -0.2116, -0.1214, -0.0477],
        'offset': -0.0052,
        'symbols': 'CCCCCCHHHHHHHNCCCCCCCCHHHHHH',
        'magmoms': None,
        'dimer atoms': [12, 16],
        # Optimisation level:  MP2/cc-pVTZ
        'positions': [[2.5118997, 1.6250148, 0.0000000],
                      [2.7130094, 0.9578537, -1.2082918],
                      [3.1177821, -0.3767436, -1.2083647],
                      [3.3213848, -1.0437307, 0.0000000],
                      [3.1177821, -0.3767436, 1.2083647],
                      [2.7130094, 0.9578537, 1.2082918],
                      [2.2024038, 2.6611358, 0.0000000],
                      [2.5511760, 1.4736908, -2.1445900],
                      [3.2702999, -0.8951406, -2.1448379],
                      [3.6368139, -2.0781521, 0.0000000],
                      [3.2702999, -0.8951406, 2.1448379],
                      [2.5511760, 1.4736908, 2.1445900],
                      [0.8065245, -0.4358866, 0.0000000],
                      [-0.1442408, -0.7686927, 0.0000000],
                      [-0.5161122, -2.0893220, 0.0000000],
                      [-1.8898755, -2.1814495, 0.0000000],
                      [-2.3932317, -0.8470830, 0.0000000],
                      [-1.2640653, 0.0195887, 0.0000000],
                      [-1.3896004, 1.4117668, 0.0000000],
                      [-2.6726501, 1.9366450, 0.0000000],
                      [-3.8054511, 1.0974790, 0.0000000],
                      [-3.6798167, -0.2817209, 0.0000000],
                      [0.2310024, -2.8653173, 0.0000000],
                      [-2.4585759, -3.0956052, 0.0000000],
                      [-0.5188733, 2.0539520, 0.0000000],
                      [-2.8077570, 3.0097859, 0.0000000],
                      [-4.7905991, 1.5439372, 0.0000000],
                      [-4.5580187, -0.9142916, 0.0000000]],
        'positions 0.9': [[-0.052652077, -1.393225783, 0.000000000],
                          [-0.025543347, -0.696940104, -1.208292000],
                          [0.026348254, 0.696724226, -1.208365000],
                          [0.051042263, 1.393657541, 0.000000000],
                          [0.026348254, 0.696724226, 1.208365000],
                          [-0.025543347, -0.696940104, 1.208292000],
                          [-0.097430661, -2.473655966, 0.000000000],
                          [-0.040509756, -1.237360068, -2.144590000],
                          [0.050955575, 1.236531293, -2.144838000],
                          [0.089657645, 2.474412421, 0.000000000],
                          [0.050955575, 1.236531293, 2.144838000],
                          [-0.040509756, -1.237360068, 2.144590000],
                          [2.007797424, 0.000000000, 0.000000000],
                          [3.015114828, 0.005056388, 0.000000000],
                          [3.796769012, 1.132604937, 0.000000000],
                          [5.125653739, 0.772354616, 0.000000000],
                          [5.167047225, -0.653193161, 0.000000000],
                          [3.817202589, -1.104920876, 0.000000000],
                          [3.482542920, -2.462094972, 0.000000000],
                          [4.524735226, -3.376178892, 0.000000000],
                          [5.869058665, -2.951641292, 0.000000000],
                          [6.199398544, -1.606705567, 0.000000000],
                          [3.343074787, 2.109594763, 0.000000000],
                          [5.961043541, 1.451489921, 0.000000000],
                          [2.450153978, -2.785730808, 0.000000000],
                          [4.303017780, -4.434822780, 0.000000000],
                          [6.655123584, -3.694570139, 0.000000000],
                          [7.235724321, -1.294593877, 0.000000000]],
        'positions 1.0': [[-0.052652077000000, -1.393225783000000, 0.000000000000000],
                          [-0.025543347000000, -0.696940104000000, -1.208292000000000],
                          [0.026348254000000, 0.696724226000000, -1.208365000000000],
                          [0.051042263000000, 1.393657541000000, 0.000000000000000],
                          [0.026348254000000, 0.696724226000000, 1.208365000000000],
                          [-0.025543347000000, -0.696940104000000, 1.208292000000000],
                          [-0.097430661000000, -2.473655966000000, 0.000000000000000],
                          [-0.040509756000000, -1.237360068000000, -2.144590000000000],
                          [0.050955575000000, 1.236531293000000, -2.144838000000000],
                          [0.089657645000000, 2.474412421000000, 0.000000000000000],
                          [0.050955575000000, 1.236531293000000, 2.144838000000000],
                          [-0.040509756000000, -1.237360068000000, 2.144590000000000],
                          [2.230886026727273, 0.000000000000000, 0.000000000000000],
                          [3.238203430727273, 0.005056388000000, 0.000000000000000],
                          [4.019857614727273, 1.132604937000000, 0.000000000000000],
                          [5.348742341727273, 0.772354616000000, 0.000000000000000],
                          [5.390135827727273, -0.653193161000000, 0.000000000000000],
                          [4.040291191727273, -1.104920876000000, 0.000000000000000],
                          [3.705631522727273, -2.462094972000000, 0.000000000000000],
                          [4.747823828727273, -3.376178892000000, 0.000000000000000],
                          [6.092147267727273, -2.951641292000000, 0.000000000000000],
                          [6.422487146727273, -1.606705567000000, 0.000000000000000],
                          [3.566163389727273, 2.109594763000000, 0.000000000000000],
                          [6.184132143727273, 1.451489921000000, 0.000000000000000],
                          [2.673242580727273, -2.785730808000000, 0.000000000000000],
                          [4.526106382727273, -4.434822780000000, 0.000000000000000],
                          [6.878212186727272, -3.694570139000000, 0.000000000000000],
                          [7.458812923727273, -1.294593877000000, 0.000000000000000]],
        'positions 1.2': [[-0.052652077, -1.393225783, 0.000000000],
                          [-0.025543347, -0.696940104, -1.208292000],
                          [0.026348254, 0.696724226, -1.208365000],
                          [0.051042263, 1.393657541, 0.000000000],
                          [0.026348254, 0.696724226, 1.208365000],
                          [-0.025543347, -0.696940104, 1.208292000],
                          [-0.097430661, -2.473655966, 0.000000000],
                          [-0.040509756, -1.237360068, -2.144590000],
                          [0.050955575, 1.236531293, -2.144838000],
                          [0.089657645, 2.474412421, 0.000000000],
                          [0.050955575, 1.236531293, 2.144838000],
                          [-0.040509756, -1.237360068, 2.144590000],
                          [2.677063232, 0.000000000, 0.000000000],
                          [3.684380636, 0.005056388, 0.000000000],
                          [4.466034820, 1.132604937, 0.000000000],
                          [5.794919547, 0.772354616, 0.000000000],
                          [5.836313033, -0.653193161, 0.000000000],
                          [4.486468397, -1.104920876, 0.000000000],
                          [4.151808728, -2.462094972, 0.000000000],
                          [5.194001034, -3.376178892, 0.000000000],
                          [6.538324473, -2.951641292, 0.000000000],
                          [6.868664352, -1.606705567, 0.000000000],
                          [4.012340595, 2.109594763, 0.000000000],
                          [6.630309349, 1.451489921, 0.000000000],
                          [3.119419786, -2.785730808, 0.000000000],
                          [4.972283588, -4.434822780, 0.000000000],
                          [7.324389392, -3.694570139, 0.000000000],
                          [7.904990129, -1.294593877, 0.000000000]],
        'positions 1.5': [[-0.052652077, -1.393225783, 0.000000000],
                          [-0.025543347, -0.696940104, -1.208292000],
                          [0.026348254, 0.696724226, -1.208365000],
                          [0.051042263, 1.393657541, 0.000000000],
                          [0.026348254, 0.696724226, 1.208365000],
                          [-0.025543347, -0.696940104, 1.208292000],
                          [-0.097430661, -2.473655966, 0.000000000],
                          [-0.040509756, -1.237360068, -2.144590000],
                          [0.050955575, 1.236531293, -2.144838000],
                          [0.089657645, 2.474412421, 0.000000000],
                          [0.050955575, 1.236531293, 2.144838000],
                          [-0.040509756, -1.237360068, 2.144590000],
                          [3.346329040, 0.000000000, 0.000000000],
                          [4.353646444, 0.005056388, 0.000000000],
                          [5.135300628, 1.132604937, 0.000000000],
                          [6.464185355, 0.772354616, 0.000000000],
                          [6.505578841, -0.653193161, 0.000000000],
                          [5.155734205, -1.104920876, 0.000000000],
                          [4.821074536, -2.462094972, 0.000000000],
                          [5.863266842, -3.376178892, 0.000000000],
                          [7.207590281, -2.951641292, 0.000000000],
                          [7.537930160, -1.606705567, 0.000000000],
                          [4.681606403, 2.109594763, 0.000000000],
                          [7.299575157, 1.451489921, 0.000000000],
                          [3.788685594, -2.785730808, 0.000000000],
                          [5.641549396, -4.434822780, 0.000000000],
                          [7.993655200, -3.694570139, 0.000000000],
                          [8.574255937, -1.294593877, 0.000000000]],
        'positions 2.0': [[-0.052652077, -1.393225783, 0.000000000],
                          [-0.025543347, -0.696940104, -1.208292000],
                          [0.026348254, 0.696724226, -1.208365000],
                          [0.051042263, 1.393657541, 0.000000000],
                          [0.026348254, 0.696724226, 1.208365000],
                          [-0.025543347, -0.696940104, 1.208292000],
                          [-0.097430661, -2.473655966, 0.000000000],
                          [-0.040509756, -1.237360068, -2.144590000],
                          [0.050955575, 1.236531293, -2.144838000],
                          [0.089657645, 2.474412421, 0.000000000],
                          [0.050955575, 1.236531293, 2.144838000],
                          [-0.040509756, -1.237360068, 2.144590000],
                          [4.461772054, 0.000000000, 0.000000000],
                          [5.469089458, 0.005056388, 0.000000000],
                          [6.250743642, 1.132604937, 0.000000000],
                          [7.579628369, 0.772354616, 0.000000000],
                          [7.621021855, -0.653193161, 0.000000000],
                          [6.271177219, -1.104920876, 0.000000000],
                          [5.936517550, -2.462094972, 0.000000000],
                          [6.978709856, -3.376178892, 0.000000000],
                          [8.323033295, -2.951641292, 0.000000000],
                          [8.653373174, -1.606705567, 0.000000000],
                          [5.797049417, 2.109594763, 0.000000000],
                          [8.415018171, 1.451489921, 0.000000000],
                          [4.904128608, -2.785730808, 0.000000000],
                          [6.756992410, -4.434822780, 0.000000000],
                          [9.109098214, -3.694570139, 0.000000000],
                          [9.689698951, -1.294593877, 0.000000000]]},

    'Methane_dimer': {
        'description': "Complex, S22, S26, dispersion bonded",
        'name': "Methane_dimer",
        's26_number': "08",
        'interaction energy CC': -0.0230,
        'interaction energies s22x5': [-0.0147, -0.0230, -0.0108, -0.0026, -0.0004],
        'offset': 0.0000,
        'symbols': 'CHHHHCHHHH',
        'magmoms': None,
        'dimer atoms': [5, 5],
        # Optimisation level:  CCSD(T)/cc-pVTZ
        'positions': [[0.000000, -0.000140, 1.859161],
                      [-0.888551, 0.513060, 1.494685],
                      [0.888551, 0.513060, 1.494685],
                      [0.000000, -1.026339, 1.494868],
                      [0.000000, 0.000089, 2.948284],
                      [0.000000, 0.000140, -1.859161],
                      [0.000000, -0.000089, -2.948284],
                      [-0.888551, -0.513060, -1.494685],
                      [0.888551, -0.513060, -1.494685],
                      [0.000000, 1.026339, -1.494868]],
        'positions 0.9': [[0.000000000, 0.000000000, 0.000000000],
                          [0.364514644, 0.513239461, -0.888512354],
                          [0.364514644, 0.513105641, 0.888589641],
                          [0.364215723, -1.026226426, -0.000077278],
                          [-1.089122980, 0.000311014, 0.000000023],
                          [3.346489810, 0.000000000, 0.000000000],
                          [4.435612789, -0.000311014, -0.000000023],
                          [2.981975165, -0.513105641, -0.888589641],
                          [2.981975165, -0.513239461, 0.888512354],
                          [2.982274086, 1.026226426, 0.000077278]],
        'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000],
                          [0.364514644000000, 0.513239461000000, -0.888512354000000],
                          [0.364514644000000, 0.513105641000000, 0.888589641000000],
                          [0.364215723000000, -1.026226426000000, -0.000077278000000],
                          [-1.089122980000000, 0.000311014000000, 0.000000023000000],
                          [3.718322011090909, 0.000000000000000, 0.000000000000000],
                          [4.807444990090909, -0.000311014000000, -0.000000023000000],
                          [3.353807366090909, -0.513105641000000, -0.888589641000000],
                          [3.353807366090909, -0.513239461000000, 0.888512354000000],
                          [3.354106287090909, 1.026226426000000, 0.000077278000000]],
        'positions 1.2': [[0.000000000, 0.000000000, 0.000000000],
                          [0.364514644, 0.513239461, -0.888512354],
                          [0.364514644, 0.513105641, 0.888589641],
                          [0.364215723, -1.026226426, -0.000077278],
                          [-1.089122980, 0.000311014, 0.000000023],
                          [4.461986413, 0.000000000, 0.000000000],
                          [5.551109392, -0.000311014, -0.000000023],
                          [4.097471768, -0.513105641, -0.888589641],
                          [4.097471768, -0.513239461, 0.888512354],
                          [4.097770689, 1.026226426, 0.000077278]],
        'positions 1.5': [[0.000000000, 0.000000000, 0.000000000],
                          [0.364514644, 0.513239461, -0.888512354],
                          [0.364514644, 0.513105641, 0.888589641],
                          [0.364215723, -1.026226426, -0.000077278],
                          [-1.089122980, 0.000311014, 0.000000023],
                          [5.577483016, 0.000000000, 0.000000000],
                          [6.666605995, -0.000311014, -0.000000023],
                          [5.212968371, -0.513105641, -0.888589641],
                          [5.212968371, -0.513239461, 0.888512354],
                          [5.213267292, 1.026226426, 0.000077278]],
        'positions 2.0': [[0.000000000, 0.000000000, 0.000000000],
                          [0.364514644, 0.513239461, -0.888512354],
                          [0.364514644, 0.513105641, 0.888589641],
                          [0.364215723, -1.026226426, -0.000077278],
                          [-1.089122980, 0.000311014, 0.000000023],
                          [7.436644022, 0.000000000, 0.000000000],
                          [8.525767001, -0.000311014, -0.000000023],
                          [7.072129377, -0.513105641, -0.888589641],
                          [7.072129377, -0.513239461, 0.888512354],
                          [7.072428298, 1.026226426, 0.000077278]]},

    'Phenol_dimer': {
        'description': "Complex, S22, S26",
        'name': "Phenol_dimer",
        's26_number': "22",
        'interaction energy CC': -0.3075,
        'interaction energies s22x5': [-0.2784, -0.3057, -0.2511, -0.1479, -0.0598],
        'offset': 0.0018,
        'symbols': 'COHCCCCCHHHHHOCHCCCCCHHHHH',
        'magmoms': None,
        'dimer atoms': [13, 13],
        # Optimisation level: MP2/cc-pVTZ
        'positions': [[-2.0071056, 0.7638459, -0.1083509],
                      [-1.3885044, 1.9298523, -0.4431206],
                      [-0.5238121, 1.9646519, -0.0064609],
                      [-1.4630807, -0.1519120, 0.7949930],
                      [-2.1475789, -1.3295094, 1.0883677],
                      [-3.3743208, -1.6031427, 0.4895864],
                      [-3.9143727, -0.6838545, -0.4091028],
                      [-3.2370496, 0.4929609, -0.7096126],
                      [-0.5106510, 0.0566569, 1.2642563],
                      [-1.7151135, -2.0321452, 1.7878417],
                      [-3.9024664, -2.5173865, 0.7197947],
                      [-4.8670730, -0.8822939, -0.8811319],
                      [-3.6431662, 1.2134345, -1.4057590],
                      [1.3531168, 1.9382724, 0.4723133],
                      [2.0369747, 0.7865043, 0.1495491],
                      [1.7842846, 2.3487495, 1.2297110],
                      [1.5904026, 0.0696860, -0.9574153],
                      [2.2417367, -1.1069765, -1.3128110],
                      [3.3315674, -1.5665603, -0.5748636],
                      [3.7696838, -0.8396901, 0.5286439],
                      [3.1224836, 0.3383498, 0.8960491],
                      [0.7445512, 0.4367983, -1.5218583],
                      [1.8921463, -1.6649726, -2.1701843],
                      [3.8330227, -2.4811537, -0.8566666],
                      [4.6137632, -1.1850101, 1.1092635],
                      [3.4598854, 0.9030376, 1.7569489]],
        'positions 0.9': [[-1.445967355, -1.221065858, 0.265808750],
                          [-0.945229913, -0.047318091, -0.209467563],
                          [0.000000000, 0.000000000, 0.000000000],
                          [-0.683142700, -2.127785201, 1.005109011],
                          [-1.257798399, -3.314090975, 1.456540663],
                          [-2.590627730, -3.605427919, 1.179051667],
                          [-3.348500619, -2.695116849, 0.443286115],
                          [-2.782549405, -1.509701903, -0.013287247],
                          [0.352786431, -1.905463972, 1.224781047],
                          [-0.656349187, -4.009576034, 2.026231320],
                          [-3.032993188, -4.526384329, 1.531085059],
                          [-4.385512900, -2.907317436, 0.221017935],
                          [-3.357888956, -0.796017014, -0.586234960],
                          [1.743489077, 0.000000000, 0.000000000],
                          [2.341981491, -1.142898789, -0.483732445],
                          [2.342838533, 0.417604441, 0.628041164],
                          [1.645485086, -1.867622674, -1.447211527],
                          [2.204739700, -3.035912794, -1.954567993],
                          [3.449296078, -3.479350313, -1.509647408],
                          [4.136609561, -2.744696418, -0.547410307],
                          [3.584309534, -1.574952605, -0.029436748],
                          [0.681454799, -1.513028491, -1.784467064],
                          [1.661729182, -3.600082357, -2.699896207],
                          [3.877956013, -4.387511286, -1.908204233],
                          [5.102623102, -3.077497147, -0.194005162],
                          [4.116289930, -1.004251641, 0.722333197]],
        'positions 1.0': [[-1.445967355000000, -1.221065858000000, 0.265808750000000],
                          [-0.945229913000000, -0.047318091000000, -0.209467563000000],
                          [0.000000000000000, 0.000000000000000, 0.000000000000000],
                          [-0.683142700000000, -2.127785201000000, 1.005109011000000],
                          [-1.257798399000000, -3.314090975000000, 1.456540663000000],
                          [-2.590627730000000, -3.605427919000000, 1.179051667000000],
                          [-3.348500619000000, -2.695116849000000, 0.443286115000000],
                          [-2.782549405000000, -1.509701903000000, -0.013287247000000],
                          [0.352786431000000, -1.905463972000000, 1.224781047000000],
                          [-0.656349187000000, -4.009576034000000, 2.026231320000000],
                          [-3.032993188000000, -4.526384329000000, 1.531085059000000],
                          [-4.385512900000000, -2.907317436000000, 0.221017935000000],
                          [-3.357888956000000, -0.796017014000000, -0.586234960000000],
                          [1.937210085636364, 0.000000000000000, 0.000000000000000],
                          [2.535702499636364, -1.142898789000000, -0.483732445000000],
                          [2.536559541636364, 0.417604441000000, 0.628041164000000],
                          [1.839206094636364, -1.867622674000000, -1.447211527000000],
                          [2.398460708636364, -3.035912794000000, -1.954567993000000],
                          [3.643017086636364, -3.479350313000000, -1.509647408000000],
                          [4.330330569636364, -2.744696418000000, -0.547410307000000],
                          [3.778030542636364, -1.574952605000000, -0.029436748000000],
                          [0.875175807636364, -1.513028491000000, -1.784467064000000],
                          [1.855450190636364, -3.600082357000000, -2.699896207000000],
                          [4.071677021636363, -4.387511286000000, -1.908204233000000],
                          [5.296344110636364, -3.077497147000000, -0.194005162000000],
                          [4.310010938636363, -1.004251641000000, 0.722333197000000]],
        'positions 1.2': [[-1.445967355, -1.221065858, 0.265808750],
                          [-0.945229913, -0.047318091, -0.209467563],
                          [0.000000000, 0.000000000, 0.000000000],
                          [-0.683142700, -2.127785201, 1.005109011],
                          [-1.257798399, -3.314090975, 1.456540663],
                          [-2.590627730, -3.605427919, 1.179051667],
                          [-3.348500619, -2.695116849, 0.443286115],
                          [-2.782549405, -1.509701903, -0.013287247],
                          [0.352786431, -1.905463972, 1.224781047],
                          [-0.656349187, -4.009576034, 2.026231320],
                          [-3.032993188, -4.526384329, 1.531085059],
                          [-4.385512900, -2.907317436, 0.221017935],
                          [-3.357888956, -0.796017014, -0.586234960],
                          [2.324652103, 0.000000000, 0.000000000],
                          [2.923144517, -1.142898789, -0.483732445],
                          [2.924001559, 0.417604441, 0.628041164],
                          [2.226648112, -1.867622674, -1.447211527],
                          [2.785902726, -3.035912794, -1.954567993],
                          [4.030459104, -3.479350313, -1.509647408],
                          [4.717772587, -2.744696418, -0.547410307],
                          [4.165472560, -1.574952605, -0.029436748],
                          [1.262617825, -1.513028491, -1.784467064],
                          [2.242892208, -3.600082357, -2.699896207],
                          [4.459119039, -4.387511286, -1.908204233],
                          [5.683786128, -3.077497147, -0.194005162],
                          [4.697452956, -1.004251641, 0.722333197]],
        'positions 1.5': [[-1.445967355, -1.221065858, 0.265808750],
                          [-0.945229913, -0.047318091, -0.209467563],
                          [0.000000000, 0.000000000, 0.000000000],
                          [-0.683142700, -2.127785201, 1.005109011],
                          [-1.257798399, -3.314090975, 1.456540663],
                          [-2.590627730, -3.605427919, 1.179051667],
                          [-3.348500619, -2.695116849, 0.443286115],
                          [-2.782549405, -1.509701903, -0.013287247],
                          [0.352786431, -1.905463972, 1.224781047],
                          [-0.656349187, -4.009576034, 2.026231320],
                          [-3.032993188, -4.526384329, 1.531085059],
                          [-4.385512900, -2.907317436, 0.221017935],
                          [-3.357888956, -0.796017014, -0.586234960],
                          [2.905815129, 0.000000000, 0.000000000],
                          [3.504307543, -1.142898789, -0.483732445],
                          [3.505164585, 0.417604441, 0.628041164],
                          [2.807811138, -1.867622674, -1.447211527],
                          [3.367065752, -3.035912794, -1.954567993],
                          [4.611622130, -3.479350313, -1.509647408],
                          [5.298935613, -2.744696418, -0.547410307],
                          [4.746635586, -1.574952605, -0.029436748],
                          [1.843780851, -1.513028491, -1.784467064],
                          [2.824055234, -3.600082357, -2.699896207],
                          [5.040282065, -4.387511286, -1.908204233],
                          [6.264949154, -3.077497147, -0.194005162],
                          [5.278615982, -1.004251641, 0.722333197]],
        'positions 2.0': [[-1.445967355, -1.221065858, 0.265808750],
                          [-0.945229913, -0.047318091, -0.209467563],
                          [0.000000000, 0.000000000, 0.000000000],
                          [-0.683142700, -2.127785201, 1.005109011],
                          [-1.257798399, -3.314090975, 1.456540663],
                          [-2.590627730, -3.605427919, 1.179051667],
                          [-3.348500619, -2.695116849, 0.443286115],
                          [-2.782549405, -1.509701903, -0.013287247],
                          [0.352786431, -1.905463972, 1.224781047],
                          [-0.656349187, -4.009576034, 2.026231320],
                          [-3.032993188, -4.526384329, 1.531085059],
                          [-4.385512900, -2.907317436, 0.221017935],
                          [-3.357888956, -0.796017014, -0.586234960],
                          [3.874420172, 0.000000000, 0.000000000],
                          [4.472912586, -1.142898789, -0.483732445],
                          [4.473769628, 0.417604441, 0.628041164],
                          [3.776416181, -1.867622674, -1.447211527],
                          [4.335670795, -3.035912794, -1.954567993],
                          [5.580227173, -3.479350313, -1.509647408],
                          [6.267540656, -2.744696418, -0.547410307],
                          [5.715240629, -1.574952605, -0.029436748],
                          [2.812385894, -1.513028491, -1.784467064],
                          [3.792660277, -3.600082357, -2.699896207],
                          [6.008887108, -4.387511286, -1.908204233],
                          [7.233554197, -3.077497147, -0.194005162],
                          [6.247221025, -1.004251641, 0.722333197]]},

    'Pyrazine_dimer': {
        'description': "Complex, S22, S26, dispersion bonded",
        'name': "Pyrazine_dimer",
        's26_number': "12",
        'interaction energy CC': -0.1821,
        'interaction energies s22x5': [-0.0733, -0.1956, -0.1310, -0.0425, -0.0082],
        'offset': -0.0135,
        'symbols': 'CCNCCNHHHHCCNCCNHHHH',
        'magmoms': None,
        'dimer atoms': [10, 10],
        # Optimisation level: MP2/cc-pVTZ
        'positions': [[-1.2471894, -1.1718212, -0.6961388],
                      [-1.2471894, -1.1718212, 0.6961388],
                      [-0.2589510, -1.7235771, 1.4144796],
                      [0.7315327, -2.2652221, 0.6967288],
                      [0.7315327, -2.2652221, -0.6967288],
                      [-0.2589510, -1.7235771, -1.4144796],
                      [-2.0634363, -0.7223199, -1.2472797],
                      [-2.0634363, -0.7223199, 1.2472797],
                      [1.5488004, -2.7128282, 1.2475604],
                      [1.5488004, -2.7128282, -1.2475604],
                      [-0.3380031, 2.0800608, 1.1300452],
                      [0.8540254, 1.3593471, 1.1306308],
                      [1.4701787, 0.9907598, 0.0000000],
                      [0.8540254, 1.3593471, -1.1306308],
                      [-0.3380031, 2.0800608, -1.1300452],
                      [-0.9523059, 2.4528836, 0.0000000],
                      [-0.8103758, 2.3643033, 2.0618643],
                      [1.3208583, 1.0670610, 2.0623986],
                      [1.3208583, 1.0670610, -2.0623986],
                      [-0.8103758, 2.3643033, -2.0618643]],
        'positions 0.9': [[0.395653045, 1.059432142, -0.696139000],
                          [0.395653045, 1.059432142, 0.696139000],
                          [-0.003263357, 0.000227377, 1.414480000],
                          [-0.391847355, -1.059697307, 0.696729000],
                          [-0.391847355, -1.059697307, -0.696729000],
                          [-0.003263357, 0.000227377, -1.414480000],
                          [0.718983381, 1.933370245, -1.247280000],
                          [0.718983381, 1.933370245, 1.247280000],
                          [-0.713152254, -1.934362753, 1.247560000],
                          [-0.713152254, -1.934362753, -1.247560000],
                          [3.398538200, 0.643131999, 1.130045000],
                          [2.862793235, -0.642689433, 1.130631000],
                          [2.589772167, -1.306738847, 0.000000000],
                          [2.862793235, -0.642689433, -1.130631000],
                          [3.398538200, 0.643131999, -1.130045000],
                          [3.676023139, 1.305979850, 0.000000000],
                          [3.609496345, 1.152471205, 2.061864000],
                          [2.643057716, -1.147744338, 2.062399000],
                          [2.643057716, -1.147744338, -2.062399000],
                          [3.609496345, 1.152471205, -2.061864000]],
        'positions 1.0': [[0.395653045000000, 1.059432142000000, -0.696139000000000],
                          [0.395653045000000, 1.059432142000000, 0.696139000000000],
                          [-0.003263357000000, 0.000227377000000, 1.414480000000000],
                          [-0.391847355000000, -1.059697307000000, 0.696729000000000],
                          [-0.391847355000000, -1.059697307000000, -0.696729000000000],
                          [-0.003263357000000, 0.000227377000000, -1.414480000000000],
                          [0.718983381000000, 1.933370245000000, -1.247280000000000],
                          [0.718983381000000, 1.933370245000000, 1.247280000000000],
                          [-0.713152254000000, -1.934362753000000, 1.247560000000000],
                          [-0.713152254000000, -1.934362753000000, -1.247560000000000],
                          [3.746481288363636, 0.643131999000000, 1.130045000000000],
                          [3.210736323363636, -0.642689433000000, 1.130631000000000],
                          [2.937715255363636, -1.306738847000000, 0.000000000000000],
                          [3.210736323363636, -0.642689433000000, -1.130631000000000],
                          [3.746481288363636, 0.643131999000000, -1.130045000000000],
                          [4.023966227363637, 1.305979850000000, 0.000000000000000],
                          [3.957439433363636, 1.152471205000000, 2.061864000000000],
                          [2.991000804363636, -1.147744338000000, 2.062399000000000],
                          [2.991000804363636, -1.147744338000000, -2.062399000000000],
                          [3.957439433363636, 1.152471205000000, -2.061864000000000]],
        'positions 1.2': [[0.395653045, 1.059432142, -0.696139000],
                          [0.395653045, 1.059432142, 0.696139000],
                          [-0.003263357, 0.000227377, 1.414480000],
                          [-0.391847355, -1.059697307, 0.696729000],
                          [-0.391847355, -1.059697307, -0.696729000],
                          [-0.003263357, 0.000227377, -1.414480000],
                          [0.718983381, 1.933370245, -1.247280000],
                          [0.718983381, 1.933370245, 1.247280000],
                          [-0.713152254, -1.934362753, 1.247560000],
                          [-0.713152254, -1.934362753, -1.247560000],
                          [4.442367465, 0.643131999, 1.130045000],
                          [3.906622500, -0.642689433, 1.130631000],
                          [3.633601432, -1.306738847, 0.000000000],
                          [3.906622500, -0.642689433, -1.130631000],
                          [4.442367465, 0.643131999, -1.130045000],
                          [4.719852404, 1.305979850, 0.000000000],
                          [4.653325610, 1.152471205, 2.061864000],
                          [3.686886981, -1.147744338, 2.062399000],
                          [3.686886981, -1.147744338, -2.062399000],
                          [4.653325610, 1.152471205, -2.061864000]],
        'positions 1.5': [[0.395653045, 1.059432142, -0.696139000],
                          [0.395653045, 1.059432142, 0.696139000],
                          [-0.003263357, 0.000227377, 1.414480000],
                          [-0.391847355, -1.059697307, 0.696729000],
                          [-0.391847355, -1.059697307, -0.696729000],
                          [-0.003263357, 0.000227377, -1.414480000],
                          [0.718983381, 1.933370245, -1.247280000],
                          [0.718983381, 1.933370245, 1.247280000],
                          [-0.713152254, -1.934362753, 1.247560000],
                          [-0.713152254, -1.934362753, -1.247560000],
                          [5.486196730, 0.643131999, 1.130045000],
                          [4.950451765, -0.642689433, 1.130631000],
                          [4.677430697, -1.306738847, 0.000000000],
                          [4.950451765, -0.642689433, -1.130631000],
                          [5.486196730, 0.643131999, -1.130045000],
                          [5.763681669, 1.305979850, 0.000000000],
                          [5.697154875, 1.152471205, 2.061864000],
                          [4.730716246, -1.147744338, 2.062399000],
                          [4.730716246, -1.147744338, -2.062399000],
                          [5.697154875, 1.152471205, -2.061864000]],
        'positions 2.0': [[0.395653045, 1.059432142, -0.696139000],
                          [0.395653045, 1.059432142, 0.696139000],
                          [-0.003263357, 0.000227377, 1.414480000],
                          [-0.391847355, -1.059697307, 0.696729000],
                          [-0.391847355, -1.059697307, -0.696729000],
                          [-0.003263357, 0.000227377, -1.414480000],
                          [0.718983381, 1.933370245, -1.247280000],
                          [0.718983381, 1.933370245, 1.247280000],
                          [-0.713152254, -1.934362753, 1.247560000],
                          [-0.713152254, -1.934362753, -1.247560000],
                          [7.225912172, 0.643131999, 1.130045000],
                          [6.690167207, -0.642689433, 1.130631000],
                          [6.417146139, -1.306738847, 0.000000000],
                          [6.690167207, -0.642689433, -1.130631000],
                          [7.225912172, 0.643131999, -1.130045000],
                          [7.503397111, 1.305979850, 0.000000000],
                          [7.436870317, 1.152471205, 2.061864000],
                          [6.470431688, -1.147744338, 2.062399000],
                          [6.470431688, -1.147744338, -2.062399000],
                          [7.436870317, 1.152471205, -2.061864000]]},

    'Uracil_dimer_h-bonded': {
        'description': "Complex, S22, S26, 2 h-bonds, double h-bond, nucleic base",
        'name': "Uracil_dimer_h-bonded",
        's26_number': "05",
        'interaction energy CC': -0.8972,
        'interaction energies s22x5': [-0.8122, -0.8872, -0.7441, -0.4536, -0.1986],
        'offset': 0.0100,
        'symbols': 'OCNCCCNOHHHHOCNCCCNOHHHH',
        'magmoms': None,
        'dimer atoms': [12, 12],
        # Optimisation level: MP2/cc-pVTZ
        'positions': [[-1.4663316, 1.0121693, 0.0000000],
                      [-0.6281464, 1.9142678, 0.0000000],
                      [0.7205093, 1.6882688, 0.0000000],
                      [1.6367290, 2.7052764, 0.0000000],
                      [1.2769036, 4.0061763, 0.0000000],
                      [-0.1286005, 4.3621549, 0.0000000],
                      [-0.9777230, 3.2396433, 0.0000000],
                      [-0.5972229, 5.4864066, 0.0000000],
                      [2.0103504, 4.7938642, 0.0000000],
                      [1.0232515, 0.7061820, 0.0000000],
                      [-1.9700268, 3.4323850, 0.0000000],
                      [2.6690620, 2.3883417, 0.0000000],
                      [1.4663316, -1.0121693, 0.0000000],
                      [0.6281464, -1.9142678, 0.0000000],
                      [-0.7205093, -1.6882688, 0.0000000],
                      [-1.6367290, -2.7052764, 0.0000000],
                      [-1.2769036, -4.0061763, 0.0000000],
                      [0.1286005, -4.3621549, 0.0000000],
                      [0.9777230, -3.2396433, 0.0000000],
                      [0.5972229, -5.4864066, 0.0000000],
                      [-2.0103504, -4.7938642, 0.0000000],
                      [-1.0232515, -0.7061820, 0.0000000],
                      [1.9700268, -3.4323850, 0.0000000],
                      [-2.6690620, -2.3883417, 0.0000000]],
        'positions 0.9': [[0.000000000, 0.000000000, 0.000000000],
                          [-0.664243938, 1.036879148, 0.000000000],
                          [-0.108663437, 2.286389518, 0.000000000],
                          [-0.864691937, 3.427521953, 0.000000000],
                          [-2.214231597, 3.403909532, 0.000000000],
                          [-2.909869859, 2.131803891, 0.000000000],
                          [-2.034924624, 1.029301194, 0.000000000],
                          [-4.115521524, 1.958733959, 0.000000000],
                          [-2.793840332, 4.310799346, 0.000000000],
                          [0.917908194, 2.334329905, 0.000000000],
                          [-2.469325804, 0.116551326, 0.000000000],
                          [-0.300037631, 4.348024043, 0.000000000],
                          [2.515009084, 2.334329905, 0.000000000],
                          [3.179253022, 1.297450757, 0.000000000],
                          [2.623672521, 0.047940387, 0.000000000],
                          [3.379701020, -1.093192048, 0.000000000],
                          [4.729240680, -1.069579627, 0.000000000],
                          [5.424878943, 0.202526014, 0.000000000],
                          [4.549933708, 1.305028711, 0.000000000],
                          [6.630530608, 0.375595946, 0.000000000],
                          [5.308849416, -1.976469441, 0.000000000],
                          [1.597100890, 0.000000000, 0.000000000],
                          [4.984334888, 2.217778579, 0.000000000],
                          [2.815046715, -2.013694138, 0.000000000]],
        'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000],
                          [-0.664243938000000, 1.036879148000000, 0.000000000000000],
                          [-0.108663437000000, 2.286389518000000, 0.000000000000000],
                          [-0.864691937000000, 3.427521953000000, 0.000000000000000],
                          [-2.214231597000000, 3.403909532000000, 0.000000000000000],
                          [-2.909869859000000, 2.131803891000000, 0.000000000000000],
                          [-2.034924624000000, 1.029301194000000, 0.000000000000000],
                          [-4.115521524000000, 1.958733959000000, 0.000000000000000],
                          [-2.793840332000000, 4.310799346000000, 0.000000000000000],
                          [0.917908194000000, 2.334329905000000, 0.000000000000000],
                          [-2.469325804000000, 0.116551326000000, 0.000000000000000],
                          [-0.300037631000000, 4.348024043000000, 0.000000000000000],
                          [2.692464738545454, 2.334329905000000, 0.000000000000000],
                          [3.356708676545455, 1.297450757000000, 0.000000000000000],
                          [2.801128175545454, 0.047940387000000, 0.000000000000000],
                          [3.557156674545455, -1.093192048000000, 0.000000000000000],
                          [4.906696334545455, -1.069579627000000, 0.000000000000000],
                          [5.602334597545455, 0.202526014000000, 0.000000000000000],
                          [4.727389362545455, 1.305028711000000, 0.000000000000000],
                          [6.807986262545454, 0.375595946000000, 0.000000000000000],
                          [5.486305070545455, -1.976469441000000, 0.000000000000000],
                          [1.774556544545455, 0.000000000000000, 0.000000000000000],
                          [5.161790542545455, 2.217778579000000, 0.000000000000000],
                          [2.992502369545454, -2.013694138000000, 0.000000000000000]],
        'positions 1.2': [[0.000000000, 0.000000000, 0.000000000],
                          [-0.664243938, 1.036879148, 0.000000000],
                          [-0.108663437, 2.286389518, 0.000000000],
                          [-0.864691937, 3.427521953, 0.000000000],
                          [-2.214231597, 3.403909532, 0.000000000],
                          [-2.909869859, 2.131803891, 0.000000000],
                          [-2.034924624, 1.029301194, 0.000000000],
                          [-4.115521524, 1.958733959, 0.000000000],
                          [-2.793840332, 4.310799346, 0.000000000],
                          [0.917908194, 2.334329905, 0.000000000],
                          [-2.469325804, 0.116551326, 0.000000000],
                          [-0.300037631, 4.348024043, 0.000000000],
                          [3.047376048, 2.334329905, 0.000000000],
                          [3.711619986, 1.297450757, 0.000000000],
                          [3.156039485, 0.047940387, 0.000000000],
                          [3.912067984, -1.093192048, 0.000000000],
                          [5.261607644, -1.069579627, 0.000000000],
                          [5.957245907, 0.202526014, 0.000000000],
                          [5.082300672, 1.305028711, 0.000000000],
                          [7.162897572, 0.375595946, 0.000000000],
                          [5.841216380, -1.976469441, 0.000000000],
                          [2.129467854, 0.000000000, 0.000000000],
                          [5.516701852, 2.217778579, 0.000000000],
                          [3.347413679, -2.013694138, 0.000000000]],
        'positions 1.5': [[0.000000000, 0.000000000, 0.000000000],
                          [-0.664243938, 1.036879148, 0.000000000],
                          [-0.108663437, 2.286389518, 0.000000000],
                          [-0.864691937, 3.427521953, 0.000000000],
                          [-2.214231597, 3.403909532, 0.000000000],
                          [-2.909869859, 2.131803891, 0.000000000],
                          [-2.034924624, 1.029301194, 0.000000000],
                          [-4.115521524, 1.958733959, 0.000000000],
                          [-2.793840332, 4.310799346, 0.000000000],
                          [0.917908194, 2.334329905, 0.000000000],
                          [-2.469325804, 0.116551326, 0.000000000],
                          [-0.300037631, 4.348024043, 0.000000000],
                          [3.579743012, 2.334329905, 0.000000000],
                          [4.243986950, 1.297450757, 0.000000000],
                          [3.688406449, 0.047940387, 0.000000000],
                          [4.444434948, -1.093192048, 0.000000000],
                          [5.793974608, -1.069579627, 0.000000000],
                          [6.489612871, 0.202526014, 0.000000000],
                          [5.614667636, 1.305028711, 0.000000000],
                          [7.695264536, 0.375595946, 0.000000000],
                          [6.373583344, -1.976469441, 0.000000000],
                          [2.661834818, 0.000000000, 0.000000000],
                          [6.049068816, 2.217778579, 0.000000000],
                          [3.879780643, -2.013694138, 0.000000000]],
        'positions 2.0': [[0.000000000, 0.000000000, 0.000000000],
                          [-0.664243938, 1.036879148, 0.000000000],
                          [-0.108663437, 2.286389518, 0.000000000],
                          [-0.864691937, 3.427521953, 0.000000000],
                          [-2.214231597, 3.403909532, 0.000000000],
                          [-2.909869859, 2.131803891, 0.000000000],
                          [-2.034924624, 1.029301194, 0.000000000],
                          [-4.115521524, 1.958733959, 0.000000000],
                          [-2.793840332, 4.310799346, 0.000000000],
                          [0.917908194, 2.334329905, 0.000000000],
                          [-2.469325804, 0.116551326, 0.000000000],
                          [-0.300037631, 4.348024043, 0.000000000],
                          [4.467021284, 2.334329905, 0.000000000],
                          [5.131265222, 1.297450757, 0.000000000],
                          [4.575684721, 0.047940387, 0.000000000],
                          [5.331713220, -1.093192048, 0.000000000],
                          [6.681252880, -1.069579627, 0.000000000],
                          [7.376891143, 0.202526014, 0.000000000],
                          [6.501945908, 1.305028711, 0.000000000],
                          [8.582542808, 0.375595946, 0.000000000],
                          [7.260861616, -1.976469441, 0.000000000],
                          [3.549113090, 0.000000000, 0.000000000],
                          [6.936347088, 2.217778579, 0.000000000],
                          [4.767058915, -2.013694138, 0.000000000]]},

    'Uracil_dimer_stack': {
        'description': "Complex, S22, S26, stack, dispersion bonded, nucleic base",
        'name': "Uracil_dimer_stack",
        's26_number': "13",
        'interaction energy CC': -0.4224,
        'interaction energies s22x5': [-0.2931, -0.4280, -0.2715, -0.1049, -0.0299],
        'offset': -0.0056,
        'symbols': 'NCHCHCONHCOHNCHCHCONHCOH',
        'magmoms': None,
        'dimer atoms': [12, 12],
        # Optimisation level: MP2/cc-pVTZ
        'positions': [[2.0113587, -1.2132073, -0.0980673],
                      [2.0257076, -0.6971797, -1.3644029],
                      [2.2975208, -1.3910592, -2.1456459],
                      [1.7145226, 0.5919651, -1.6124892],
                      [1.7272873, 0.9908466, -2.6120050],
                      [1.3089605, 1.4575340, -0.5205890],
                      [0.9205926, 2.6110864, -0.6260457],
                      [1.3768885, 0.8397454, 0.7346356],
                      [1.0518040, 1.3862229, 1.5233710],
                      [1.6459909, -0.4852113, 1.0187267],
                      [1.5611090, -0.9718061, 2.1298059],
                      [2.1294635, -2.2015046, 0.0568134],
                      [-2.0113587, 1.2132073, -0.0980673],
                      [-2.0257076, 0.6971797, -1.3644029],
                      [-2.2975208, 1.3910592, -2.1456459],
                      [-1.7145226, -0.5919651, -1.6124892],
                      [-1.7272873, -0.9908466, -2.6120050],
                      [-1.3089605, -1.4575340, -0.5205890],
                      [-0.9205926, -2.6110864, -0.6260457],
                      [-1.3768885, -0.8397454, 0.7346356],
                      [-1.0518040, -1.3862229, 1.5233710],
                      [-1.6459909, 0.4852113, 1.0187267],
                      [-1.5611090, 0.9718061, 2.1298059],
                      [-2.1294635, 2.2015046, 0.0568134]],
        'positions 0.9': [[-0.277905006, 1.293679543, 0.176141970],
                          [-0.313143400, 0.778657200, -1.090194030],
                          [-0.556628453, 1.482976305, -1.871437030],
                          [-0.054429325, -0.522034140, -1.338280030],
                          [-0.083339176, -0.920071815, -2.337796030],
                          [0.315741834, -1.403319766, -0.246380030],
                          [0.657066634, -2.571655559, -0.351837030],
                          [0.272892517, -0.783286382, 1.008844970],
                          [0.575575188, -1.342483138, 1.797579970],
                          [0.057676398, 0.551482081, 1.292935970],
                          [0.162197796, 1.034239706, 2.404014970],
                          [-0.355882042, 2.285950208, 0.331021970],
                          [3.306699593, -1.293679543, 0.176141970],
                          [3.341937987, -0.778657200, -1.090194030],
                          [3.585423040, -1.482976305, -1.871437030],
                          [3.083223911, 0.522034140, -1.338280030],
                          [3.112133763, 0.920071815, -2.337796030],
                          [2.713052753, 1.403319766, -0.246380030],
                          [2.371727953, 2.571655559, -0.351837030],
                          [2.755902070, 0.783286382, 1.008844970],
                          [2.453219399, 1.342483138, 1.797579970],
                          [2.971118189, -0.551482081, 1.292935970],
                          [2.866596791, -1.034239706, 2.404014970],
                          [3.384676629, -2.285950208, 0.331021970]],
        'positions 1.0': [[-0.277905006000000, 1.293679543000000, 0.176141970000000],
                          [-0.313143400000000, 0.778657200000000, -1.090194030000000],
                          [-0.556628453000000, 1.482976305000000, -1.871437030000000],
                          [-0.054429325000000, -0.522034140000000, -1.338280030000000],
                          [-0.083339176000000, -0.920071815000000, -2.337796030000000],
                          [0.315741834000000, -1.403319766000000, -0.246380030000000],
                          [0.657066634000000, -2.571655559000000, -0.351837030000000],
                          [0.272892517000000, -0.783286382000000, 1.008844970000000],
                          [0.575575188000000, -1.342483138000000, 1.797579970000000],
                          [0.057676398000000, 0.551482081000000, 1.292935970000000],
                          [0.162197796000000, 1.034239706000000, 2.404014970000000],
                          [-0.355882042000000, 2.285950208000000, 0.331021970000000],
                          [3.643232324909091, -1.293679543000000, 0.176141970000000],
                          [3.678470718909091, -0.778657200000000, -1.090194030000000],
                          [3.921955771909091, -1.482976305000000, -1.871437030000000],
                          [3.419756642909091, 0.522034140000000, -1.338280030000000],
                          [3.448666494909091, 0.920071815000000, -2.337796030000000],
                          [3.049585484909091, 1.403319766000000, -0.246380030000000],
                          [2.708260684909091, 2.571655559000000, -0.351837030000000],
                          [3.092434801909091, 0.783286382000000, 1.008844970000000],
                          [2.789752130909091, 1.342483138000000, 1.797579970000000],
                          [3.307650920909091, -0.551482081000000, 1.292935970000000],
                          [3.203129522909091, -1.034239706000000, 2.404014970000000],
                          [3.721209360909091, -2.285950208000000, 0.331021970000000]],
        'positions 1.2': [[-0.277905006, 1.293679543, 0.176141970],
                          [-0.313143400, 0.778657200, -1.090194030],
                          [-0.556628453, 1.482976305, -1.871437030],
                          [-0.054429325, -0.522034140, -1.338280030],
                          [-0.083339176, -0.920071815, -2.337796030],
                          [0.315741834, -1.403319766, -0.246380030],
                          [0.657066634, -2.571655559, -0.351837030],
                          [0.272892517, -0.783286382, 1.008844970],
                          [0.575575188, -1.342483138, 1.797579970],
                          [0.057676398, 0.551482081, 1.292935970],
                          [0.162197796, 1.034239706, 2.404014970],
                          [-0.355882042, 2.285950208, 0.331021970],
                          [4.316297789, -1.293679543, 0.176141970],
                          [4.351536183, -0.778657200, -1.090194030],
                          [4.595021236, -1.482976305, -1.871437030],
                          [4.092822107, 0.522034140, -1.338280030],
                          [4.121731959, 0.920071815, -2.337796030],
                          [3.722650949, 1.403319766, -0.246380030],
                          [3.381326149, 2.571655559, -0.351837030],
                          [3.765500266, 0.783286382, 1.008844970],
                          [3.462817595, 1.342483138, 1.797579970],
                          [3.980716385, -0.551482081, 1.292935970],
                          [3.876194987, -1.034239706, 2.404014970],
                          [4.394274825, -2.285950208, 0.331021970]],
        'positions 1.5': [[-0.277905006, 1.293679543, 0.176141970],
                          [-0.313143400, 0.778657200, -1.090194030],
                          [-0.556628453, 1.482976305, -1.871437030],
                          [-0.054429325, -0.522034140, -1.338280030],
                          [-0.083339176, -0.920071815, -2.337796030],
                          [0.315741834, -1.403319766, -0.246380030],
                          [0.657066634, -2.571655559, -0.351837030],
                          [0.272892517, -0.783286382, 1.008844970],
                          [0.575575188, -1.342483138, 1.797579970],
                          [0.057676398, 0.551482081, 1.292935970],
                          [0.162197796, 1.034239706, 2.404014970],
                          [-0.355882042, 2.285950208, 0.331021970],
                          [5.325895984, -1.293679543, 0.176141970],
                          [5.361134378, -0.778657200, -1.090194030],
                          [5.604619431, -1.482976305, -1.871437030],
                          [5.102420302, 0.522034140, -1.338280030],
                          [5.131330154, 0.920071815, -2.337796030],
                          [4.732249144, 1.403319766, -0.246380030],
                          [4.390924344, 2.571655559, -0.351837030],
                          [4.775098461, 0.783286382, 1.008844970],
                          [4.472415790, 1.342483138, 1.797579970],
                          [4.990314580, -0.551482081, 1.292935970],
                          [4.885793182, -1.034239706, 2.404014970],
                          [5.403873020, -2.285950208, 0.331021970]],
        'positions 2.0': [[-0.277905006, 1.293679543, 0.176141970],
                          [-0.313143400, 0.778657200, -1.090194030],
                          [-0.556628453, 1.482976305, -1.871437030],
                          [-0.054429325, -0.522034140, -1.338280030],
                          [-0.083339176, -0.920071815, -2.337796030],
                          [0.315741834, -1.403319766, -0.246380030],
                          [0.657066634, -2.571655559, -0.351837030],
                          [0.272892517, -0.783286382, 1.008844970],
                          [0.575575188, -1.342483138, 1.797579970],
                          [0.057676398, 0.551482081, 1.292935970],
                          [0.162197796, 1.034239706, 2.404014970],
                          [-0.355882042, 2.285950208, 0.331021970],
                          [7.008559644, -1.293679543, 0.176141970],
                          [7.043798038, -0.778657200, -1.090194030],
                          [7.287283091, -1.482976305, -1.871437030],
                          [6.785083962, 0.522034140, -1.338280030],
                          [6.813993814, 0.920071815, -2.337796030],
                          [6.414912804, 1.403319766, -0.246380030],
                          [6.073588004, 2.571655559, -0.351837030],
                          [6.457762121, 0.783286382, 1.008844970],
                          [6.155079450, 1.342483138, 1.797579970],
                          [6.672978240, -0.551482081, 1.292935970],
                          [6.568456842, -1.034239706, 2.404014970],
                          [7.086536680, -2.285950208, 0.331021970]]},

    'Water_dimer': {
        'description': "Complex, S22, S26, 1 h-bond, OH-O",
        'name': "Water_dimer",
        's26_number': "02",
        'interaction energy CC': -0.2177,
        'interaction energies s22x5': [-0.1873, -0.2155, -0.1752, -0.0993, -0.0416],
        'offset': 0.0022,
        'symbols': 'OHHOHH',
        'magmoms': None,
        'dimer atoms': [3, 3],
        # Optimisation level: CCSD(T)/cc-pVQZ
        'positions': [[-1.551007, -0.114520, 0.000000],
                      [-1.934259, 0.762503, 0.000000],
                      [-0.599677, 0.040712, 0.000000],
                      [1.350625, 0.111469, 0.000000],
                      [1.680398, -0.373741, -0.758561],
                      [1.680398, -0.373741, 0.758561]],
        'positions 0.9': [[-0.956332646, -0.120638358, 0.000000000],
                          [-1.307535174, 0.769703274, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [1.756426600, 0.000000000, 0.000000000],
                          [2.068390928, -0.496847294, -0.758561000],
                          [2.068390928, -0.496847294, 0.758561000]],
        'positions 1.0': [[-0.956332646000000, -0.120638358000000, 0.000000000000000],
                          [-1.307535174000000, 0.769703274000000, 0.000000000000000],
                          [0.000000000000000, 0.000000000000000, 0.000000000000000],
                          [1.951585111090909, 0.000000000000000, 0.000000000000000],
                          [2.263549439090909, -0.496847294000000, -0.758561000000000],
                          [2.263549439090909, -0.496847294000000, 0.758561000000000]],
        'positions 1.2': [[-0.956332646, -0.120638358, 0.000000000],
                          [-1.307535174, 0.769703274, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [2.341902133, 0.000000000, 0.000000000],
                          [2.653866461, -0.496847294, -0.758561000],
                          [2.653866461, -0.496847294, 0.758561000]],
        'positions 1.5': [[-0.956332646, -0.120638358, 0.000000000],
                          [-1.307535174, 0.769703274, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [2.927377666, 0.000000000, 0.000000000],
                          [3.239341994, -0.496847294, -0.758561000],
                          [3.239341994, -0.496847294, 0.758561000]],
        'positions 2.0': [[-0.956332646, -0.120638358, 0.000000000],
                          [-1.307535174, 0.769703274, 0.000000000],
                          [0.000000000, 0.000000000, 0.000000000],
                          [3.903170222, 0.000000000, 0.000000000],
                          [4.215134550, -0.496847294, -0.758561000],
                          [4.215134550, -0.496847294, 0.758561000]]},

    # --- s26 ---#
    'Methanol_dimer': {
        'description': "1 h-bond, OH-O, S26",
        'name': "Methanol_dimer",
        's26_number': "23",
        'interaction energy MP2': -0.1947,
        'interaction energy CC': -0.2472,
        'symbols': 'COHHHHCOHHHH',
        'magmoms': None,
        # Optimisation level: MP2/cc-pVTZ
        'positions': [[-2.114335, -0.445120, 0.221169],
                      [-1.298032, 0.687432, -0.091609],
                      [-1.514720, -1.087407, 0.858397],
                      [-2.389026, -0.999598, -0.675819],
                      [-3.014036, -0.146131, 0.758353],
                      [-1.779011, 1.249219, -0.706289],
                      [2.245711, 0.159561, 0.329180],
                      [1.285289, -0.472004, -0.501635],
                      [3.156806, -0.431037, 0.275178],
                      [1.921474, 0.200114, 1.371809],
                      [2.472512, 1.174527, -0.005695],
                      [0.459691, 0.030236, -0.432082]]},
    'Methanol-formaldehyde_complex': {
        'description': "1 h-bond, OH-O, S26",
        's26_number': "24",
        'name': "Methanol-formaldehyde_complex",
        'interaction energy MP2': -0.1375,
        'interaction energy CC': -0.2303,
        'symbols': 'COHHHHCOHH',
        'magmoms': None,
        # Optimisation level: MP2/cc-pVTZ
        'positions': [[1.4073776162, 1.0401758064, 2.0396751091],
                      [0.9349167370, 0.2900025037, 0.9338944612],
                      [2.1022348002, 0.4092302046, 2.5857336738],
                      [0.6031517696, 1.3305232490, 2.7201012084],
                      [1.9382206717, 1.9424443037, 1.7274684180],
                      [0.2386426835, 0.8096239461, 0.5150020113],
                      [-2.0809868810, -0.1309834084, 0.2601720974],
                      [-1.6206107677, 0.9480216819, -0.1003790153],
                      [-3.1316901290, -0.3840062180, 0.0820343467],
                      [-1.4275985002, -0.8637260692, 0.7543476894]]},
    'Methyl_amide_dimer_alpha': {
        'description': "1 h-bond, NH-O, S26",
        's26_number': "25",
        'name': "Methyl_amide_dimer_alpha",
        'interaction energy MP2': -0.2068,
        'interaction energy CC': -0.2901,
        'symbols': 'CCOHHHNHHCCOHHHNHH',
        'magmoms': None,
        # Optimisation level: DFT TPSS/TZVP (hydrogen positions optimized)
        'positions': [[5.575000, 7.306000, -12.014000],
                      [4.318000, 8.065000, -12.345000],
                      [4.212000, 9.236000, -11.986000],
                      [6.072000, 7.809000, -11.186000],
                      [6.246000, 7.323000, -12.882000],
                      [5.392000, 6.256000, -11.755000],
                      [3.378000, 7.446000, -13.058000],
                      [3.468000, 6.488000, -13.367000],
                      [2.561000, 7.968000, -13.350000],
                      [0.768000, 8.395000, -9.9890000],
                      [1.666000, 9.133000, -8.9870000],
                      [1.355000, 9.267000, -7.8060000],
                      [-0.014000, 9.085000, -10.326000],
                      [0.289000, 7.561000, -9.4730000],
                      [1.315000, 8.032000, -10.865000],
                      [2.798000, 9.666000, -9.4430000],
                      [3.139000, 9.599000, -10.401000],
                      [3.350000, 10.195000, -8.779000]]},
    'Methyl_amide_dimer_beta': {
        'description': "1 h-bond, NH-O, S26",
        'name': "Methyl_amide_dimer_beta",
        's26_number': "26",
        'interaction energy MP2': -0.2342,
        'interaction energy CC': -0.3317,
        'symbols': 'CCOHHHNHHCCOHHHNHH',
        'magmoms': None,
        # Optimisation level: DFT TPSS/TZVP (hydrogen positions optimized)
        'positions': [[0.300000, -7.945000, -4.8440000],
                      [-1.133000, -7.581000, -4.4840000],
                      [-1.612000, -7.787000, -3.3770000],
                      [0.650000, -7.434000, -5.7440000],
                      [0.351000, -9.028000, -5.0100000],
                      [0.952000, -7.712000, -3.9990000],
                      [-1.811000, -7.075000, -5.4730000],
                      [-2.781000, -6.832000, -5.3080000],
                      [-1.403000, -6.863000, -6.3820000],
                      [-0.931000, -6.425000, -10.105000],
                      [0.041000, -6.447000, -8.9820000],
                      [-0.356000, -6.488000, -7.8210000],
                      [-0.492000, -6.635000, -11.086000],
                      [-1.398000, -5.434000, -10.143000],
                      [-1.724000, -7.150000, -9.9060000],
                      [1.318000, -6.364000, -9.3020000],
                      [1.636000, -6.336000, -10.260000],
                      [2.015000, -6.339000, -8.5670000]]},
}


def create_s22_system(name, dist=None, **kwargs):
    """Create S22/S26/s22x5 system.
    """
    s22_, s22x5_, s22_name, dist = identify_s22_sys(name, dist)
    if s22_ is True:
        d = data[s22_name]
        return Atoms(d['symbols'], d['positions'], **kwargs)
    elif s22x5_ is True:
        d = data[s22_name]
        pos = f'positions {dist}'
        return Atoms(d['symbols'], d[pos], **kwargs)
    else:
        raise NotImplementedError('s22/s26/s22x5 creation failed')


def identify_s22_sys(name, dist=None):
    s22_ = False
    s22x5_ = False
    if (name in s22 or name in s26) and dist is None:
        s22_name = name
        s22_ = True
    elif name in s22x5 and dist is None:
        s22_name, dist = get_s22x5_id(name)
        s22x5_ = True
    elif name in s22:
        dist_ = str(dist)
        if dist_ not in {'0.9', '1.0', '1.2', '1.5', '2.0'}:
            raise KeyError(f'Bad s22x5 distance specified: {dist_}')
        s22_name = name
        dist = dist_
        s22x5_ = True
    if s22_ or s22x5_:
        return s22_, s22x5_, s22_name, dist
    else:
        raise KeyError(f's22 combination {name} {str(dist)} not in database')


def get_s22x5_id(name):
    """Get main name and relative separation distance of an S22x5 system.
    """
    s22_name = name[:-4]
    dist = name[-3:]
    return s22_name, dist


def get_s22_number(name, dist=None):
    """Returns the S22/S26 database number of a system as a string.
    """
    s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
    return data[s22_name]['s26_number']


def get_interaction_energy_cc(name, dist=None):
    """Returns the S22/S26 CCSD(T)/CBS CP interaction energy in eV.
    """
    s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
    return data[s22_name]['interaction energy CC']


def get_interaction_energy_s22(name, dist=None):
    """Returns the S22/S26 CCSD(T)/CBS CP interaction energy in eV.
    """
    s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
    return get_interaction_energy_cc(s22_name)


def get_interaction_energy_s22x5(name, dist=None, correct_offset=True):
    """Returns the S22x5 CCSD(T)/CBS CP interaction energy in eV.
    """
    s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
    if dist_ == '0.9':
        i = 0
    elif dist_ == '1.0':
        i = 1
    elif dist_ == '1.2':
        i = 2
    elif dist_ == '1.5':
        i = 3
    elif dist_ == '2.0':
        i = 4
    else:
        raise KeyError('error, mate!')
    e = data[s22_name]['interaction energies s22x5'][i]
    if correct_offset is True:
        e *= data[s22_name]['interaction energy CC'] / \
            data[s22_name]['interaction energies s22x5'][1]
    return e


def get_name(name, dist=None):
    """Returns the database name of an s22 system
    """
    s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
    if s22x5_ is True:
        raise KeyError('System may not be in s22x5')
    return data[name]['name']


def get_number_of_dimer_atoms(name, dist=None):
    """Returns the number of atoms in each s22 dimer as a list; [x,y].
    """
    s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
    return data[s22_name]['dimer atoms']


def get_s22x5_distance(name, dist=None):
    """Returns the relative intermolecular distance in angstroms.
       Values are in Angstrom and are relative to the original s22 distance.
    """
    s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
    if s22_ is True:
        raise KeyError('System must be in s22x5')
    x00 = data[s22_name]['positions 1.0'][0][0]
    x01 = data[s22_name]['positions 1.0'][-1][0]
    x10 = data[s22_name][f'positions {dist_}'][0][0]
    return data[s22_name][f'positions {dist_}'][-1][0] - x10 - (x01 - x00)