Coverage for /builds/ase/ase/ase/data/s22.py: 32.50%
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1# fmt: off
3# flake8: noqa
4"""
5The following contains the S22 and s26 databases of weakly interacting dimers and complexes
7S22 geometry data are from
8P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993.
9See http://www.begdb.com/index.php?action=106a6c241b8797f52e1e77317b96a201 for the original files.
10All geometries are optimized at either the CCSD(T) or MP2 level except for the methyl amide dimers
11where only the hydrogen position is optimized at the DFT level (the precise optimization is written as a comment).
13The S22 interaction energies are all calculated using both CCSD(T)/CBS counter poised corrected (CP) and MP2 /CBS CP.
14The original S22 interaction energies are listed in the above references.
15The S22 energies used here are from
16Takatani, T. et al., J. Chem. Phys., 132, 144104 (2010)
17where a large and more complete basis set has been used for all database members.
19The original S22 set has been expanded with an extra 4 single hydrogen bonded complexes.
20The expanded set is called S26. Data for the 4 extra dimers are from
21Riley, K.E., Hobza, P., J. Chem. Phys. A, 111(33), 8257-8263 (2007).
22Geometry optimizations: MP2/cc-pVTZ CP or DFT TPSS/TZVP noCP
23Interaction energies: CCSD(T)/CBS CP or MP2/cc-pVDZ CP
25The original s22 has also been expanded with 4 non-equilibrium structures for each system.
26This defines the s22x5 database containing one shortened and three elongated structures:
270.9, 1.0, 1.2, 1.5 and 2.0 times the original intermolecular distance.
28CCSD(T)/CBS interaction energies are consistent with the original s22 work.
29Reference: L. Grafova, M. Pitonak, P. Hobza, J. Chem. Theo. Comput., 2010, ASAP article.
30"""
32from ase.atoms import Atoms
34s22 = ['Ammonia_dimer', 'Water_dimer', 'Formic_acid_dimer', 'Formamide_dimer',
35 'Uracil_dimer_h-bonded', '2-pyridoxine_2-aminopyridine_complex',
36 'Adenine-thymine_Watson-Crick_complex', 'Methane_dimer', 'Ethene_dimer',
37 'Benzene-methane_complex', 'Benzene_dimer_parallel_displaced', 'Pyrazine_dimer',
38 'Uracil_dimer_stack', 'Indole-benzene_complex_stack',
39 'Adenine-thymine_complex_stack', 'Ethene-ethyne_complex', 'Benzene-water_complex',
40 'Benzene-ammonia_complex', 'Benzene-HCN_complex', 'Benzene_dimer_T-shaped',
41 'Indole-benzene_T-shape_complex', 'Phenol_dimer']
43s26 = s22 + ['Methanol_dimer', 'Methanol-formaldehyde_complex',
44 'Methyl_amide_dimer_alpha', 'Methyl_amide_dimer_beta']
46s22x5 = ['Ammonia_dimer_0.9', 'Ammonia_dimer_1.0', 'Ammonia_dimer_1.2', 'Ammonia_dimer_1.5', 'Ammonia_dimer_2.0',
47 'Water_dimer_0.9', 'Water_dimer_1.0', 'Water_dimer_1.2', 'Water_dimer_1.5', 'Water_dimer_2.0',
48 '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',
49 'Formamide_dimer_0.9', 'Formamide_dimer_1.0', 'Formamide_dimer_1.2', 'Formamide_dimer_1.5', 'Formamide_dimer_2.0',
50 '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',
51 '2-pyridoxine_2-aminopyridine_complex_0.9', '2-pyridoxine_2-aminopyridine_complex_1.0',
52 '2-pyridoxine_2-aminopyridine_complex_1.2', '2-pyridoxine_2-aminopyridine_complex_1.5', '2-pyridoxine_2-aminopyridine_complex_2.0',
53 'Adenine-thymine_Watson-Crick_complex_0.9', 'Adenine-thymine_Watson-Crick_complex_1.0',
54 'Adenine-thymine_Watson-Crick_complex_1.2', 'Adenine-thymine_Watson-Crick_complex_1.5', 'Adenine-thymine_Watson-Crick_complex_2.0',
55 'Methane_dimer_0.9', 'Methane_dimer_1.0', 'Methane_dimer_1.2', 'Methane_dimer_1.5', 'Methane_dimer_2.0',
56 'Ethene_dimer_0.9', 'Ethene_dimer_1.0', 'Ethene_dimer_1.2', 'Ethene_dimer_1.5', 'Ethene_dimer_2.0',
57 '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',
58 'Benzene_dimer_parallel_displaced_0.9', 'Benzene_dimer_parallel_displaced_1.0',
59 'Benzene_dimer_parallel_displaced_1.2', 'Benzene_dimer_parallel_displaced_1.5', 'Benzene_dimer_parallel_displaced_2.0',
60 'Pyrazine_dimer_0.9', 'Pyrazine_dimer_1.0', 'Pyrazine_dimer_1.2', 'Pyrazine_dimer_1.5', 'Pyrazine_dimer_2.0',
61 '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',
62 'Indole-benzene_complex_stack_0.9', 'Indole-benzene_complex_stack_1.0',
63 'Indole-benzene_complex_stack_1.2', 'Indole-benzene_complex_stack_1.5', 'Indole-benzene_complex_stack_2.0',
64 'Adenine-thymine_complex_stack_0.9', 'Adenine-thymine_complex_stack_1.0',
65 'Adenine-thymine_complex_stack_1.2', 'Adenine-thymine_complex_stack_1.5', 'Adenine-thymine_complex_stack_2.0',
66 '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',
67 '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',
68 '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',
69 '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',
70 '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',
71 'Indole-benzene_T-shape_complex_0.9', 'Indole-benzene_T-shape_complex_1.0',
72 'Indole-benzene_T-shape_complex_1.2', 'Indole-benzene_T-shape_complex_1.5', 'Indole-benzene_T-shape_complex_2.0',
73 'Phenol_dimer_0.9', 'Phenol_dimer_1.0', 'Phenol_dimer_1.2', 'Phenol_dimer_1.5', 'Phenol_dimer_2.0']
75data = {
76 # --- s22 and s22x5 ---#
77 '2-pyridoxine_2-aminopyridine_complex': {
78 'description': "Complex, S22, S26, 2 h-bond, double h-bond, nucleic base model",
79 'name': "2-pyridoxine_2-aminopyridine_complex",
80 's26_number': "06",
81 'interaction energy CC': -0.7372,
82 'interaction energies s22x5': [-0.6561, -0.7242, -0.6041, -0.3547, -0.1414],
83 'offset': 0.0130,
84 'symbols': 'ONCCCCCHHHHHNCCCCCHHHHNHH',
85 'magmoms': None,
86 'dimer atoms': [12, 13],
87 # Optimisation level: MP2/cc-pVTZ
88 'positions': [[-1.3976213, -1.8858368, -0.3673061],
89 [-1.4642550, 0.3641828, 0.0192301],
90 [-4.1857398, 0.3696669, 0.0360960],
91 [-3.4832598, 1.5783111, 0.2500752],
92 [-2.1179502, 1.5307048, 0.2338383],
93 [-2.0773833, -0.8637492, -0.1899414],
94 [-3.5156032, -0.8051950, -0.1757585],
95 [-5.2678045, 0.3707428, 0.0411419],
96 [-3.9920334, 2.5127560, 0.4214414],
97 [-1.4929196, 2.3984096, 0.3885018],
98 [-4.0401226, -1.7348452, -0.3379269],
99 [-0.4265266, 0.3612127, 0.0073538],
100 [1.4327616, 0.3639703, -0.0159508],
101 [2.1154200, -0.7803450, 0.1681099],
102 [3.5237586, -0.8016096, 0.1545027],
103 [4.2185897, 0.3735783, -0.0525929],
104 [3.5099708, 1.5615014, -0.2449763],
105 [2.1280138, 1.4953324, -0.2175374],
106 [4.0459206, -1.7361356, 0.3076883],
107 [5.2999426, 0.3666009, -0.0663349],
108 [4.0110923, 2.5024313, -0.4130052],
109 [1.5339878, 2.3893837, -0.3670565],
110 [1.3883123, -1.9083038, 0.4198149],
111 [1.8694714, -2.7812773, 0.2940385],
112 [0.4089067, -1.9079942, 0.1300860]],
113 'positions 0.9': [[-0.969652624, -2.245611164, -0.386822525],
114 [-1.037789793, 0.004508753, -0.001131127],
115 [-3.759261297, 0.014028068, -0.018375760],
116 [-3.057727058, 1.221631156, 0.204402100],
117 [-1.692392879, 1.172000703, 0.205277859],
118 [-1.650068007, -1.222514751, -0.217981663],
119 [-3.088264390, -1.161828225, -0.221825966],
120 [-4.841300764, 0.016708498, -0.026892047],
121 [-3.567221821, 2.156831083, 0.369386687],
122 [-1.068064568, 2.038779450, 0.367771502],
123 [-3.612088503, -2.090701001, -0.390563867],
124 [0.000000000, 0.000000000, 0.000000000],
125 [1.673493386, 0.000000000, 0.000000000],
126 [2.352093429, -1.145324213, 0.192591910],
127 [3.760459273, -1.168677470, 0.196637005],
128 [4.459573002, 0.005477083, -0.001723239],
129 [3.755182987, 1.194447664, -0.202961469],
130 [2.372894041, 1.130328028, -0.192845808],
131 [4.279274134, -2.103975233, 0.356345736],
132 [5.541001766, -0.003103367, -0.001911235],
133 [4.259765167, 2.134632052, -0.364687797],
134 [1.782114958, 2.025258423, -0.349790900],
135 [1.620216197, -2.272201547, 0.435153550],
136 [2.101618920, -3.145888174, 0.315408858],
137 [0.644520940, -2.270442069, 0.133172072]],
138 'positions 1.0': [[-0.969652624000000, -2.245611164000000, -0.386822525000000],
139 [-1.037789793000000, 0.004508753000000, -0.001131127000000],
140 [-3.759261297000000, 0.014028068000000, -0.018375760000000],
141 [-3.057727058000000, 1.221631156000000, 0.204402100000000],
142 [-1.692392879000000, 1.172000703000000, 0.205277859000000],
143 [-1.650068007000000, -1.222514751000000, -0.217981663000000],
144 [-3.088264390000000, -1.161828225000000, -0.221825966000000],
145 [-4.841300764000000, 0.016708498000000, -0.026892047000000],
146 [-3.567221821000000, 2.156831083000000, 0.369386687000000],
147 [-1.068064568000000, 2.038779450000000, 0.367771502000000],
148 [-3.612088503000000, -2.090701001000000, -0.390563867000000],
149 [0.000000000000000, 0.000000000000000, 0.000000000000000],
150 [1.859437095454546, 0.000000000000000, 0.000000000000000],
151 [2.538037138454545, -1.145324213000000, 0.192591910000000],
152 [3.946402982454545, -1.168677470000000, 0.196637005000000],
153 [4.645516711454546, 0.005477083000000, -0.001723239000000],
154 [3.941126696454545, 1.194447664000000, -0.202961469000000],
155 [2.558837750454545, 1.130328028000000, -0.192845808000000],
156 [4.465217843454545, -2.103975233000000, 0.356345736000000],
157 [5.726945475454546, -0.003103367000000, -0.001911235000000],
158 [4.445708876454546, 2.134632052000000, -0.364687797000000],
159 [1.968058667454545, 2.025258423000000, -0.349790900000000],
160 [1.806159906454545, -2.272201547000000, 0.435153550000000],
161 [2.287562629454545, -3.145888174000000, 0.315408858000000],
162 [0.830464649454546, -2.270442069000000, 0.133172072000000]],
163 'positions 1.2': [[-0.969652624, -2.245611164, -0.386822525],
164 [-1.037789793, 0.004508753, -0.001131127],
165 [-3.759261297, 0.014028068, -0.018375760],
166 [-3.057727058, 1.221631156, 0.204402100],
167 [-1.692392879, 1.172000703, 0.205277859],
168 [-1.650068007, -1.222514751, -0.217981663],
169 [-3.088264390, -1.161828225, -0.221825966],
170 [-4.841300764, 0.016708498, -0.026892047],
171 [-3.567221821, 2.156831083, 0.369386687],
172 [-1.068064568, 2.038779450, 0.367771502],
173 [-3.612088503, -2.090701001, -0.390563867],
174 [0.000000000, 0.000000000, 0.000000000],
175 [2.231324514, 0.000000000, 0.000000000],
176 [2.909924557, -1.145324213, 0.192591910],
177 [4.318290401, -1.168677470, 0.196637005],
178 [5.017404130, 0.005477083, -0.001723239],
179 [4.313014115, 1.194447664, -0.202961469],
180 [2.930725169, 1.130328028, -0.192845808],
181 [4.837105262, -2.103975233, 0.356345736],
182 [6.098832894, -0.003103367, -0.001911235],
183 [4.817596295, 2.134632052, -0.364687797],
184 [2.339946086, 2.025258423, -0.349790900],
185 [2.178047325, -2.272201547, 0.435153550],
186 [2.659450048, -3.145888174, 0.315408858],
187 [1.202352068, -2.270442069, 0.133172072]],
188 'positions 1.5': [[-0.969652624, -2.245611164, -0.386822525],
189 [-1.037789793, 0.004508753, -0.001131127],
190 [-3.759261297, 0.014028068, -0.018375760],
191 [-3.057727058, 1.221631156, 0.204402100],
192 [-1.692392879, 1.172000703, 0.205277859],
193 [-1.650068007, -1.222514751, -0.217981663],
194 [-3.088264390, -1.161828225, -0.221825966],
195 [-4.841300764, 0.016708498, -0.026892047],
196 [-3.567221821, 2.156831083, 0.369386687],
197 [-1.068064568, 2.038779450, 0.367771502],
198 [-3.612088503, -2.090701001, -0.390563867],
199 [0.000000000, 0.000000000, 0.000000000],
200 [2.789155642, 0.000000000, 0.000000000],
201 [3.467755685, -1.145324213, 0.192591910],
202 [4.876121529, -1.168677470, 0.196637005],
203 [5.575235258, 0.005477083, -0.001723239],
204 [4.870845243, 1.194447664, -0.202961469],
205 [3.488556297, 1.130328028, -0.192845808],
206 [5.394936390, -2.103975233, 0.356345736],
207 [6.656664022, -0.003103367, -0.001911235],
208 [5.375427423, 2.134632052, -0.364687797],
209 [2.897777214, 2.025258423, -0.349790900],
210 [2.735878453, -2.272201547, 0.435153550],
211 [3.217281176, -3.145888174, 0.315408858],
212 [1.760183196, -2.270442069, 0.133172072]],
213 'positions 2.0': [[-0.969652624, -2.245611164, -0.386822525],
214 [-1.037789793, 0.004508753, -0.001131127],
215 [-3.759261297, 0.014028068, -0.018375760],
216 [-3.057727058, 1.221631156, 0.204402100],
217 [-1.692392879, 1.172000703, 0.205277859],
218 [-1.650068007, -1.222514751, -0.217981663],
219 [-3.088264390, -1.161828225, -0.221825966],
220 [-4.841300764, 0.016708498, -0.026892047],
221 [-3.567221821, 2.156831083, 0.369386687],
222 [-1.068064568, 2.038779450, 0.367771502],
223 [-3.612088503, -2.090701001, -0.390563867],
224 [0.000000000, 0.000000000, 0.000000000],
225 [3.718874190, 0.000000000, 0.000000000],
226 [4.397474233, -1.145324213, 0.192591910],
227 [5.805840077, -1.168677470, 0.196637005],
228 [6.504953806, 0.005477083, -0.001723239],
229 [5.800563791, 1.194447664, -0.202961469],
230 [4.418274845, 1.130328028, -0.192845808],
231 [6.324654938, -2.103975233, 0.356345736],
232 [7.586382570, -0.003103367, -0.001911235],
233 [6.305145971, 2.134632052, -0.364687797],
234 [3.827495762, 2.025258423, -0.349790900],
235 [3.665597001, -2.272201547, 0.435153550],
236 [4.146999724, -3.145888174, 0.315408858],
237 [2.689901744, -2.270442069, 0.133172072]]},
239 'Adenine-thymine_complex_stack': {
240 'description': "Complex, S22, S26, stack, dispersion bonded, nucleic base",
241 'name': "Adenine-thymine_complex_stack",
242 's26_number': "15",
243 'interaction energy CC': -0.5056,
244 'interaction energies s22x5': [-0.3465, -0.5299, -0.3569, -0.1409, -0.0399],
245 'offset': -0.0243,
246 'symbols': 'NCHNCCNHHNCHNCHNCHCCHHHCONHCOH',
247 'magmoms': None,
248 'dimer atoms': [15, 15],
249 # Optimisation level: MP2/cc-pVTZ
250 'positions': [[0.2793014, 2.4068393, -0.6057517],
251 [-1.0848570, 2.4457461, -0.5511608],
252 [-1.6594403, 3.0230294, -1.2560905],
253 [-1.5977117, 1.7179877, 0.4287543],
254 [-0.4897255, 1.1714358, 1.0301910],
255 [-0.3461366, 0.2914710, 2.1172343],
256 [-1.4187090, -0.1677767, 2.8101441],
257 [-1.2388750, -0.9594802, 3.4047578],
258 [-2.2918734, -0.1788223, 2.3073619],
259 [0.8857630, -0.0700763, 2.4919494],
260 [1.9352348, 0.4072878, 1.7968022],
261 [2.9060330, 0.0788414, 2.1458181],
262 [1.9409775, 1.2242019, 0.7402202],
263 [0.6952186, 1.5779858, 0.4063984],
264 [0.8610073, 2.8298045, -1.3104502],
265 [1.2754606, -0.6478993, -1.9779104],
266 [1.4130533, -1.5536850, -0.9550667],
267 [2.4258769, -1.8670780, -0.7468778],
268 [0.3575976, -2.0239499, -0.2530575],
269 [0.4821292, -3.0179494, 0.8521221],
270 [0.1757705, -2.5756065, 1.7986281],
271 [-0.1601691, -3.8770412, 0.6639498],
272 [1.5112443, -3.3572767, 0.9513659],
273 [-0.9684711, -1.5298112, -0.5939792],
274 [-2.0029280, -1.8396957, -0.0199453],
275 [-0.9956916, -0.6383870, -1.6720420],
276 [-1.9014057, -0.2501720, -1.8985760],
277 [0.0684702, -0.1191762, -2.3763759],
278 [-0.0397875, 0.7227006, -3.2531083],
279 [2.0853289, -0.2760176, -2.4454577]],
280 'positions 0.9': [[0.067390759, 1.213806097, -1.171192513],
281 [-0.034440687, 0.160916029, -2.035179690],
282 [-0.037909102, 0.307694674, -3.102311444],
283 [-0.122286497, -1.014214485, -1.431659388],
284 [-0.061278153, -0.690156063, -0.097738525],
285 [-0.083866474, -1.480006435, 1.065121981],
286 [-0.207551291, -2.830167865, 1.008466281],
287 [0.020236002, -3.318294510, 1.858492777],
288 [0.100823981, -3.261839820, 0.151791829],
289 [-0.015107287, -0.872886238, 2.254820437],
290 [0.095534438, 0.468473589, 2.286592142],
291 [0.148443656, 0.902433537, 3.277055537],
292 [0.150791629, 1.330817541, 1.268232413],
293 [0.061278153, 0.690156063, 0.097738525],
294 [0.213123816, 2.178532043, -1.420082564],
295 [2.995457244, 1.318912569, 0.115169333],
296 [3.033773997, 0.544134785, 1.248235461],
297 [3.166936649, 1.084216460, 2.174491246],
298 [2.913123372, -0.802036026, 1.213306349],
299 [2.965573998, -1.664227788, 2.429380731],
300 [2.009790775, -2.161867438, 2.585037720],
301 [3.726416066, -2.435033978, 2.315487569],
302 [3.189128467, -1.070628980, 3.313538183],
303 [2.718644614, -1.440326451, -0.080379664],
304 [2.558245305, -2.640081851, -0.255033817],
305 [2.729839539, -0.560837886, -1.168484485],
306 [2.554150647, -0.977998743, -2.072617562],
307 [2.814781928, 0.814169728, -1.152798148],
308 [2.732113465, 1.513854058, -2.149163262],
309 [3.033823338, 2.322516737, 0.179118562]],
310 'positions 1.0': [[0.067390759000000, 1.213806097000000, -1.171192513000000],
311 [-0.034440687000000, 0.160916029000000, -2.035179690000000],
312 [-0.037909102000000, 0.307694674000000, -3.102311444000000],
313 [-0.122286497000000, -1.014214485000000, -1.431659388000000],
314 [-0.061278153000000, -0.690156063000000, -0.097738525000000],
315 [-0.083866474000000, -1.480006435000000, 1.065121981000000],
316 [-0.207551291000000, -2.830167865000000, 1.008466281000000],
317 [0.020236002000000, -3.318294510000000, 1.858492777000000],
318 [0.100823981000000, -3.261839820000000, 0.151791829000000],
319 [-0.015107287000000, -0.872886238000000, 2.254820437000000],
320 [0.095534438000000, 0.468473589000000, 2.286592142000000],
321 [0.148443656000000, 0.902433537000000, 3.277055537000000],
322 [0.150791629000000, 1.330817541000000, 1.268232413000000],
323 [0.061278153000000, 0.690156063000000, 0.097738525000000],
324 [0.213123816000000, 2.178532043000000, -1.420082564000000],
325 [3.314050951181818, 1.318912569000000, 0.115169333000000],
326 [3.352367704181818, 0.544134785000000, 1.248235461000000],
327 [3.485530356181818, 1.084216460000000, 2.174491246000000],
328 [3.231717079181818, -0.802036026000000, 1.213306349000000],
329 [3.284167705181818, -1.664227788000000, 2.429380731000000],
330 [2.328384482181818, -2.161867438000000, 2.585037720000000],
331 [4.045009773181818, -2.435033978000000, 2.315487569000000],
332 [3.507722174181819, -1.070628980000000, 3.313538183000000],
333 [3.037238321181818, -1.440326451000000, -0.080379664000000],
334 [2.876839012181818, -2.640081851000000, -0.255033817000000],
335 [3.048433246181818, -0.560837886000000, -1.168484485000000],
336 [2.872744354181818, -0.977998743000000, -2.072617562000000],
337 [3.133375635181818, 0.814169728000000, -1.152798148000000],
338 [3.050707172181818, 1.513854058000000, -2.149163262000000],
339 [3.352417045181818, 2.322516737000000, 0.179118562000000]],
340 'positions 1.2': [[0.067390759, 1.213806097, -1.171192513],
341 [-0.034440687, 0.160916029, -2.035179690],
342 [-0.037909102, 0.307694674, -3.102311444],
343 [-0.122286497, -1.014214485, -1.431659388],
344 [-0.061278153, -0.690156063, -0.097738525],
345 [-0.083866474, -1.480006435, 1.065121981],
346 [-0.207551291, -2.830167865, 1.008466281],
347 [0.020236002, -3.318294510, 1.858492777],
348 [0.100823981, -3.261839820, 0.151791829],
349 [-0.015107287, -0.872886238, 2.254820437],
350 [0.095534438, 0.468473589, 2.286592142],
351 [0.148443656, 0.902433537, 3.277055537],
352 [0.150791629, 1.330817541, 1.268232413],
353 [0.061278153, 0.690156063, 0.097738525],
354 [0.213123816, 2.178532043, -1.420082564],
355 [3.951238365, 1.318912569, 0.115169333],
356 [3.989555118, 0.544134785, 1.248235461],
357 [4.122717770, 1.084216460, 2.174491246],
358 [3.868904493, -0.802036026, 1.213306349],
359 [3.921355119, -1.664227788, 2.429380731],
360 [2.965571896, -2.161867438, 2.585037720],
361 [4.682197187, -2.435033978, 2.315487569],
362 [4.144909588, -1.070628980, 3.313538183],
363 [3.674425735, -1.440326451, -0.080379664],
364 [3.514026426, -2.640081851, -0.255033817],
365 [3.685620660, -0.560837886, -1.168484485],
366 [3.509931768, -0.977998743, -2.072617562],
367 [3.770563049, 0.814169728, -1.152798148],
368 [3.687894586, 1.513854058, -2.149163262],
369 [3.989604459, 2.322516737, 0.179118562]],
370 'positions 1.5': [[0.067390759, 1.213806097, -1.171192513],
371 [-0.034440687, 0.160916029, -2.035179690],
372 [-0.037909102, 0.307694674, -3.102311444],
373 [-0.122286497, -1.014214485, -1.431659388],
374 [-0.061278153, -0.690156063, -0.097738525],
375 [-0.083866474, -1.480006435, 1.065121981],
376 [-0.207551291, -2.830167865, 1.008466281],
377 [0.020236002, -3.318294510, 1.858492777],
378 [0.100823981, -3.261839820, 0.151791829],
379 [-0.015107287, -0.872886238, 2.254820437],
380 [0.095534438, 0.468473589, 2.286592142],
381 [0.148443656, 0.902433537, 3.277055537],
382 [0.150791629, 1.330817541, 1.268232413],
383 [0.061278153, 0.690156063, 0.097738525],
384 [0.213123816, 2.178532043, -1.420082564],
385 [4.907019487, 1.318912569, 0.115169333],
386 [4.945336240, 0.544134785, 1.248235461],
387 [5.078498892, 1.084216460, 2.174491246],
388 [4.824685615, -0.802036026, 1.213306349],
389 [4.877136241, -1.664227788, 2.429380731],
390 [3.921353018, -2.161867438, 2.585037720],
391 [5.637978309, -2.435033978, 2.315487569],
392 [5.100690710, -1.070628980, 3.313538183],
393 [4.630206857, -1.440326451, -0.080379664],
394 [4.469807548, -2.640081851, -0.255033817],
395 [4.641401782, -0.560837886, -1.168484485],
396 [4.465712890, -0.977998743, -2.072617562],
397 [4.726344171, 0.814169728, -1.152798148],
398 [4.643675708, 1.513854058, -2.149163262],
399 [4.945385581, 2.322516737, 0.179118562]],
400 'positions 2.0': [[0.067390759, 1.213806097, -1.171192513],
401 [-0.034440687, 0.160916029, -2.035179690],
402 [-0.037909102, 0.307694674, -3.102311444],
403 [-0.122286497, -1.014214485, -1.431659388],
404 [-0.061278153, -0.690156063, -0.097738525],
405 [-0.083866474, -1.480006435, 1.065121981],
406 [-0.207551291, -2.830167865, 1.008466281],
407 [0.020236002, -3.318294510, 1.858492777],
408 [0.100823981, -3.261839820, 0.151791829],
409 [-0.015107287, -0.872886238, 2.254820437],
410 [0.095534438, 0.468473589, 2.286592142],
411 [0.148443656, 0.902433537, 3.277055537],
412 [0.150791629, 1.330817541, 1.268232413],
413 [0.061278153, 0.690156063, 0.097738525],
414 [0.213123816, 2.178532043, -1.420082564],
415 [6.499988023, 1.318912569, 0.115169333],
416 [6.538304776, 0.544134785, 1.248235461],
417 [6.671467428, 1.084216460, 2.174491246],
418 [6.417654151, -0.802036026, 1.213306349],
419 [6.470104777, -1.664227788, 2.429380731],
420 [5.514321554, -2.161867438, 2.585037720],
421 [7.230946845, -2.435033978, 2.315487569],
422 [6.693659246, -1.070628980, 3.313538183],
423 [6.223175393, -1.440326451, -0.080379664],
424 [6.062776084, -2.640081851, -0.255033817],
425 [6.234370318, -0.560837886, -1.168484485],
426 [6.058681426, -0.977998743, -2.072617562],
427 [6.319312707, 0.814169728, -1.152798148],
428 [6.236644244, 1.513854058, -2.149163262],
429 [6.538354117, 2.322516737, 0.179118562]]},
431 'Adenine-thymine_Watson-Crick_complex': {
432 'description': "Complex, S22, S26, 2 h-bonds, double h-bond, nucleic base",
433 'name': "Adenine-thymine_Watson-Crick_complex",
434 's26_number': "07",
435 'interaction energy CC': -0.7259,
436 'interaction energies s22x5': [-0.6513, -0.7099, -0.5767, -0.3222, -0.1123],
437 'offset': 0.0160,
438 'symbols': 'NCCCNCNCNNHHHHHNCCCNCCOOHHHHHH',
439 'magmoms': None,
440 'dimer atoms': [15, 15],
441 # Optimisation level: MP2/cc-pVTZ
442 'positions': [[0.9350155, -0.0279801, -0.3788916],
443 [1.6739638, -0.0357766, 0.7424316],
444 [3.0747955, -0.0094480, 0.5994562],
445 [3.5646109, 0.0195446, -0.7059872],
446 [2.8531510, 0.0258031, -1.8409596],
447 [1.5490760, 0.0012569, -1.5808009],
448 [4.0885824, -0.0054429, 1.5289786],
449 [5.1829921, 0.0253971, 0.7872176],
450 [4.9294871, 0.0412404, -0.5567274],
451 [1.0716177, -0.0765366, 1.9391390],
452 [0.8794435, 0.0050260, -2.4315709],
453 [6.1882591, 0.0375542, 1.1738824],
454 [5.6035368, 0.0648755, -1.3036811],
455 [0.0586915, -0.0423765, 2.0039181],
456 [1.6443796, -0.0347395, 2.7619159],
457 [-3.9211729, -0.0009646, -1.5163659],
458 [-4.6136833, 0.0169051, -0.3336520],
459 [-3.9917387, 0.0219348, 0.8663338],
460 [-2.5361367, 0.0074651, 0.8766724],
461 [-1.9256484, -0.0110593, -0.3638948],
462 [-2.5395897, -0.0149474, -1.5962357],
463 [-4.7106131, 0.0413373, 2.1738637],
464 [-1.8674730, 0.0112093, 1.9120833],
465 [-1.9416783, -0.0291878, -2.6573783],
466 [-4.4017172, -0.0036078, -2.4004924],
467 [-0.8838255, -0.0216168, -0.3784269],
468 [-5.6909220, 0.0269347, -0.4227183],
469 [-4.4439282, -0.8302573, 2.7695655],
470 [-4.4267056, 0.9186178, 2.7530256],
471 [-5.7883971, 0.0505530, 2.0247280]],
472 'positions 0.9': [[0.000000000, 0.000000000, 0.000000000],
473 [-0.738685058, -0.157889771, 1.110355410],
474 [-2.139452884, -0.168053559, 0.964712563],
475 [-2.629497187, -0.008665792, -0.331201352],
476 [-1.918309833, 0.152634753, -1.454844039],
477 [-0.614262216, 0.143659867, -1.193547121],
478 [-3.152980999, -0.310697201, 1.883518666],
479 [-4.247466012, -0.237200328, 1.144874976],
480 [-3.994250734, -0.056604504, -0.187030096],
481 [-0.136179412, -0.289433845, 2.300428025],
482 [0.055161346, 0.265959015, -2.035655088],
483 [-5.252585445, -0.308958331, 1.525406574],
484 [-4.668404863, 0.026245320, -0.929656824],
485 [0.876876426, -0.329105732, 2.359811410],
486 [-0.708581316, -0.452407073, 3.108240602],
487 [4.674076612, 0.155627547, -1.128075158],
488 [5.366947235, -0.031573530, 0.039652507],
489 [4.745331442, -0.213180550, 1.225999310],
490 [3.289690418, -0.205459536, 1.237959001],
491 [2.678823212, -0.008913767, 0.013109028],
492 [3.292432779, 0.176239188, -1.205417098],
493 [5.464603172, -0.419950938, 2.517000917],
494 [2.621308338, -0.362031655, 2.261654302],
495 [2.694203350, 0.342506569, -2.253367774],
496 [5.154382378, 0.288458351, -2.002300903],
497 [1.636966971, 0.000000000, 0.000000000],
498 [6.444191927, -0.024779868, -0.049650000],
499 [5.195022957, 0.354841198, 3.233018736],
500 [5.183915029, -1.373098243, 2.962397530],
501 [6.542374655, -0.403617008, 2.368385087]],
502 'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000],
503 [-0.738685058000000, -0.157889771000000, 1.110355410000000],
504 [-2.139452884000000, -0.168053559000000, 0.964712563000000],
505 [-2.629497187000000, -0.008665792000000, -0.331201352000000],
506 [-1.918309833000000, 0.152634753000000, -1.454844039000000],
507 [-0.614262216000000, 0.143659867000000, -1.193547121000000],
508 [-3.152980999000000, -0.310697201000000, 1.883518666000000],
509 [-4.247466012000000, -0.237200328000000, 1.144874976000000],
510 [-3.994250734000000, -0.056604504000000, -0.187030096000000],
511 [-0.136179412000000, -0.289433845000000, 2.300428025000000],
512 [0.055161346000000, 0.265959015000000, -2.035655088000000],
513 [-5.252585445000000, -0.308958331000000, 1.525406574000000],
514 [-4.668404863000000, 0.026245320000000, -0.929656824000000],
515 [0.876876426000000, -0.329105732000000, 2.359811410000000],
516 [-0.708581316000000, -0.452407073000000, 3.108240602000000],
517 [4.855961831000000, 0.155627547000000, -1.128075158000000],
518 [5.548832453999999, -0.031573530000000, 0.039652507000000],
519 [4.927216661000000, -0.213180550000000, 1.225999310000000],
520 [3.471575637000000, -0.205459536000000, 1.237959001000000],
521 [2.860708431000000, -0.008913767000000, 0.013109028000000],
522 [3.474317998000000, 0.176239188000000, -1.205417098000000],
523 [5.646488391000000, -0.419950938000000, 2.517000917000000],
524 [2.803193557000000, -0.362031655000000, 2.261654302000000],
525 [2.876088569000000, 0.342506569000000, -2.253367774000000],
526 [5.336267597000000, 0.288458351000000, -2.002300903000000],
527 [1.818852190000000, 0.000000000000000, 0.000000000000000],
528 [6.626077146000000, -0.024779868000000, -0.049650000000000],
529 [5.376908176000000, 0.354841198000000, 3.233018736000000],
530 [5.365800247999999, -1.373098243000000, 2.962397530000000],
531 [6.724259873999999, -0.403617008000000, 2.368385087000000]],
532 'positions 1.2': [[0.000000000, 0.000000000, 0.000000000],
533 [-0.738685058, -0.157889771, 1.110355410],
534 [-2.139452884, -0.168053559, 0.964712563],
535 [-2.629497187, -0.008665792, -0.331201352],
536 [-1.918309833, 0.152634753, -1.454844039],
537 [-0.614262216, 0.143659867, -1.193547121],
538 [-3.152980999, -0.310697201, 1.883518666],
539 [-4.247466012, -0.237200328, 1.144874976],
540 [-3.994250734, -0.056604504, -0.187030096],
541 [-0.136179412, -0.289433845, 2.300428025],
542 [0.055161346, 0.265959015, -2.035655088],
543 [-5.252585445, -0.308958331, 1.525406574],
544 [-4.668404863, 0.026245320, -0.929656824],
545 [0.876876426, -0.329105732, 2.359811410],
546 [-0.708581316, -0.452407073, 3.108240602],
547 [5.219732269, 0.155627547, -1.128075158],
548 [5.912602892, -0.031573530, 0.039652507],
549 [5.290987099, -0.213180550, 1.225999310],
550 [3.835346075, -0.205459536, 1.237959001],
551 [3.224478869, -0.008913767, 0.013109028],
552 [3.838088436, 0.176239188, -1.205417098],
553 [6.010258829, -0.419950938, 2.517000917],
554 [3.166963995, -0.362031655, 2.261654302],
555 [3.239859007, 0.342506569, -2.253367774],
556 [5.700038035, 0.288458351, -2.002300903],
557 [2.182622628, 0.000000000, 0.000000000],
558 [6.989847584, -0.024779868, -0.049650000],
559 [5.740678614, 0.354841198, 3.233018736],
560 [5.729570686, -1.373098243, 2.962397530],
561 [7.088030312, -0.403617008, 2.368385087]],
562 'positions 1.5': [[0.000000000, 0.000000000, 0.000000000],
563 [-0.738685058, -0.157889771, 1.110355410],
564 [-2.139452884, -0.168053559, 0.964712563],
565 [-2.629497187, -0.008665792, -0.331201352],
566 [-1.918309833, 0.152634753, -1.454844039],
567 [-0.614262216, 0.143659867, -1.193547121],
568 [-3.152980999, -0.310697201, 1.883518666],
569 [-4.247466012, -0.237200328, 1.144874976],
570 [-3.994250734, -0.056604504, -0.187030096],
571 [-0.136179412, -0.289433845, 2.300428025],
572 [0.055161346, 0.265959015, -2.035655088],
573 [-5.252585445, -0.308958331, 1.525406574],
574 [-4.668404863, 0.026245320, -0.929656824],
575 [0.876876426, -0.329105732, 2.359811410],
576 [-0.708581316, -0.452407073, 3.108240602],
577 [5.765387926, 0.155627547, -1.128075158],
578 [6.458258549, -0.031573530, 0.039652507],
579 [5.836642756, -0.213180550, 1.225999310],
580 [4.381001732, -0.205459536, 1.237959001],
581 [3.770134526, -0.008913767, 0.013109028],
582 [4.383744093, 0.176239188, -1.205417098],
583 [6.555914486, -0.419950938, 2.517000917],
584 [3.712619652, -0.362031655, 2.261654302],
585 [3.785514664, 0.342506569, -2.253367774],
586 [6.245693692, 0.288458351, -2.002300903],
587 [2.728278285, 0.000000000, 0.000000000],
588 [7.535503241, -0.024779868, -0.049650000],
589 [6.286334271, 0.354841198, 3.233018736],
590 [6.275226343, -1.373098243, 2.962397530],
591 [7.633685969, -0.403617008, 2.368385087]],
592 'positions 2.0': [[0.000000000, 0.000000000, 0.000000000],
593 [-0.738685058, -0.157889771, 1.110355410],
594 [-2.139452884, -0.168053559, 0.964712563],
595 [-2.629497187, -0.008665792, -0.331201352],
596 [-1.918309833, 0.152634753, -1.454844039],
597 [-0.614262216, 0.143659867, -1.193547121],
598 [-3.152980999, -0.310697201, 1.883518666],
599 [-4.247466012, -0.237200328, 1.144874976],
600 [-3.994250734, -0.056604504, -0.187030096],
601 [-0.136179412, -0.289433845, 2.300428025],
602 [0.055161346, 0.265959015, -2.035655088],
603 [-5.252585445, -0.308958331, 1.525406574],
604 [-4.668404863, 0.026245320, -0.929656824],
605 [0.876876426, -0.329105732, 2.359811410],
606 [-0.708581316, -0.452407073, 3.108240602],
607 [6.674814021, 0.155627547, -1.128075158],
608 [7.367684644, -0.031573530, 0.039652507],
609 [6.746068851, -0.213180550, 1.225999310],
610 [5.290427827, -0.205459536, 1.237959001],
611 [4.679560621, -0.008913767, 0.013109028],
612 [5.293170188, 0.176239188, -1.205417098],
613 [7.465340581, -0.419950938, 2.517000917],
614 [4.622045747, -0.362031655, 2.261654302],
615 [4.694940759, 0.342506569, -2.253367774],
616 [7.155119787, 0.288458351, -2.002300903],
617 [3.637704380, 0.000000000, 0.000000000],
618 [8.444929336, -0.024779868, -0.049650000],
619 [7.195760366, 0.354841198, 3.233018736],
620 [7.184652438, -1.373098243, 2.962397530],
621 [8.543112064, -0.403617008, 2.368385087]]},
623 'Ammonia_dimer': {
624 'description': "Complex, S22, S26, 2 h-bonds",
625 'name': "Ammonia_dimer",
626 's26_number': "01",
627 'interaction energy CC': -0.1375,
628 'interaction energies s22x5': [-0.1045, -0.1362, -0.1023, -0.0481, -0.0156],
629 'offset': 0.0013,
630 'symbols': 'NHHHNHHH',
631 'magmoms': None,
632 'dimer atoms': [4, 4],
633 # Optimisation level: CCSD(T)/cc-pVQZ
634 'positions': [[-1.578718, -0.046611, 0.000000],
635 [-2.158621, 0.136396, -0.809565],
636 [-2.158621, 0.136396, 0.809565],
637 [-0.849471, 0.658193, 0.000000],
638 [1.578718, 0.046611, 0.000000],
639 [2.158621, -0.136396, -0.809565],
640 [0.849471, -0.658193, 0.000000],
641 [2.158621, -0.136396, 0.809565]],
642 'positions 0.9': [[-0.535020551, -0.861570006, 0.000000000],
643 [-1.142058700, -0.825740733, -0.809565000],
644 [-1.142058700, -0.825740733, 0.809565000],
645 [0.000000000, 0.000000000, 0.000000000],
646 [2.253621272, 0.000000000, 0.000000000],
647 [2.860659421, -0.035829274, -0.809565000],
648 [1.718600721, -0.861570006, 0.000000000],
649 [2.860659421, -0.035829274, 0.809565000]],
650 'positions 1.0': [[-0.535020551000000, -0.861570006000000, 0.000000000000000],
651 [-1.142058700000000, -0.825740733000000, -0.809565000000000],
652 [-1.142058700000000, -0.825740733000000, 0.809565000000000],
653 [0.000000000000000, 0.000000000000000, 0.000000000000000],
654 [2.504023635454546, 0.000000000000000, 0.000000000000000],
655 [3.111061784454545, -0.035829274000000, -0.809565000000000],
656 [1.969003084454545, -0.861570006000000, 0.000000000000000],
657 [3.111061784454545, -0.035829274000000, 0.809565000000000]],
658 'positions 1.2': [[-0.535020551, -0.861570006, 0.000000000],
659 [-1.142058700, -0.825740733, -0.809565000],
660 [-1.142058700, -0.825740733, 0.809565000],
661 [0.000000000, 0.000000000, 0.000000000],
662 [3.004828362, 0.000000000, 0.000000000],
663 [3.611866511, -0.035829274, -0.809565000],
664 [2.469807811, -0.861570006, 0.000000000],
665 [3.611866511, -0.035829274, 0.809565000]],
666 'positions 1.5': [[-0.535020551, -0.861570006, 0.000000000],
667 [-1.142058700, -0.825740733, -0.809565000],
668 [-1.142058700, -0.825740733, 0.809565000],
669 [0.000000000, 0.000000000, 0.000000000],
670 [3.756035452, 0.000000000, 0.000000000],
671 [4.363073601, -0.035829274, -0.809565000],
672 [3.221014901, -0.861570006, 0.000000000],
673 [4.363073601, -0.035829274, 0.809565000]],
674 'positions 2.0': [[-0.535020551, -0.861570006, 0.000000000],
675 [-1.142058700, -0.825740733, -0.809565000],
676 [-1.142058700, -0.825740733, 0.809565000],
677 [0.000000000, 0.000000000, 0.000000000],
678 [5.008047270, 0.000000000, 0.000000000],
679 [5.615085419, -0.035829274, -0.809565000],
680 [4.473026719, -0.861570006, 0.000000000],
681 [5.615085419, -0.035829274, 0.809565000]]},
683 'Benzene-methane_complex': {
684 'description': "Complex, S22, S26, stack, dispersion bonded",
685 'name': "Benzene-methane_complex",
686 's26_number': "10",
687 'interaction energy CC': -0.0629,
688 'interaction energies s22x5': [-0.0473, -0.0650, -0.0490, -0.0208, -0.0052],
689 'offset': -0.0021,
690 'symbols': 'CCCCCCHHHHHHCHHHH',
691 'magmoms': None,
692 'dimer atoms': [12, 5],
693 # Optimisation level: MP2/cc-pVTZ
694 'positions': [[1.3932178, 0.0362913, -0.6332803],
695 [0.7280364, -1.1884015, -0.6333017],
696 [-0.6651797, -1.2247077, -0.6332803],
697 [-1.3932041, -0.0362972, -0.6333017],
698 [-0.7280381, 1.1884163, -0.6332803],
699 [0.6651677, 1.2246987, -0.6333017],
700 [2.4742737, 0.0644484, -0.6317240],
701 [1.2929588, -2.1105409, -0.6317401],
702 [-1.1813229, -2.1750081, -0.6317240],
703 [-2.4742614, -0.0644647, -0.6317401],
704 [-1.2929508, 2.1105596, -0.6317240],
705 [1.1813026, 2.1750056, -0.6317401],
706 [0.0000000, 0.0000000, 3.0826195],
707 [0.5868776, 0.8381742, 3.4463772],
708 [-1.0193189, 0.0891638, 3.4463772],
709 [0.0000000, 0.0000000, 1.9966697],
710 [0.4324413, -0.9273380, 3.446377]],
711 'positions 0.9': [[0.000011002, 0.036291078, -1.393218002],
712 [-0.000011075, -1.188401879, -0.728035925],
713 [0.000010922, -1.224707791, 0.665180078],
714 [-0.000011002, -0.036296745, 1.393204002],
715 [0.000011075, 1.188416213, 0.728037925],
716 [-0.000010922, 1.224699125, -0.665168078],
717 [0.001567004, 0.064448010, -2.474274004],
718 [0.001550866, -2.110540915, -1.292958866],
719 [0.001566862, -2.175007759, 1.181323138],
720 [0.001550996, -0.064464677, 2.474261004],
721 [0.001567134, 2.110560249, 1.292950866],
722 [0.001551138, 2.175006092, -1.181303138],
723 [3.452913900, -0.000000069, 0.000000000],
724 [3.816671953, 0.838173871, -0.586878053],
725 [3.816671906, 0.089163973, 1.019318994],
726 [2.366964900, 0.000000000, 0.000000000],
727 [3.816671841, -0.927338119, -0.432440941]],
728 'positions 1.0': [[0.000011002000000, 0.036291078000000, -1.393218002000000],
729 [-0.000011075000000, -1.188401879000000, -0.728035925000000],
730 [0.000010922000000, -1.224707791000000, 0.665180078000000],
731 [-0.000011002000000, -0.036296745000000, 1.393204002000000],
732 [0.000011075000000, 1.188416213000000, 0.728037925000000],
733 [-0.000010922000000, 1.224699125000000, -0.665168078000000],
734 [0.001567004000000, 0.064448010000000, -2.474274004000000],
735 [0.001550866000000, -2.110540915000000, -1.292958866000000],
736 [0.001566862000000, -2.175007759000000, 1.181323138000000],
737 [0.001550996000000, -0.064464677000000, 2.474261004000000],
738 [0.001567134000000, 2.110560249000000, 1.292950866000000],
739 [0.001551138000000, 2.175006092000000, -1.181303138000000],
740 [3.715910000000000, -0.000000069000000, 0.000000000000000],
741 [4.079668053000000, 0.838173871000000, -0.586878053000000],
742 [4.079668005999999, 0.089163973000000, 1.019318994000000],
743 [2.629961000000000, 0.000000000000000, 0.000000000000000],
744 [4.079667940999999, -0.927338119000000, -0.432440941000000]],
745 'positions 1.2': [[0.000011002, 0.036291078, -1.393218002],
746 [-0.000011075, -1.188401879, -0.728035925],
747 [0.000010922, -1.224707791, 0.665180078],
748 [-0.000011002, -0.036296745, 1.393204002],
749 [0.000011075, 1.188416213, 0.728037925],
750 [-0.000010922, 1.224699125, -0.665168078],
751 [0.001567004, 0.064448010, -2.474274004],
752 [0.001550866, -2.110540915, -1.292958866],
753 [0.001566862, -2.175007759, 1.181323138],
754 [0.001550996, -0.064464677, 2.474261004],
755 [0.001567134, 2.110560249, 1.292950866],
756 [0.001551138, 2.175006092, -1.181303138],
757 [4.241902200, -0.000000069, 0.000000000],
758 [4.605660253, 0.838173871, -0.586878053],
759 [4.605660206, 0.089163973, 1.019318994],
760 [3.155953200, 0.000000000, 0.000000000],
761 [4.605660141, -0.927338119, -0.432440941]],
762 'positions 1.5': [[0.000011002, 0.036291078, -1.393218002],
763 [-0.000011075, -1.188401879, -0.728035925],
764 [0.000010922, -1.224707791, 0.665180078],
765 [-0.000011002, -0.036296745, 1.393204002],
766 [0.000011075, 1.188416213, 0.728037925],
767 [-0.000010922, 1.224699125, -0.665168078],
768 [0.001567004, 0.064448010, -2.474274004],
769 [0.001550866, -2.110540915, -1.292958866],
770 [0.001566862, -2.175007759, 1.181323138],
771 [0.001550996, -0.064464677, 2.474261004],
772 [0.001567134, 2.110560249, 1.292950866],
773 [0.001551138, 2.175006092, -1.181303138],
774 [5.030890500, -0.000000069, 0.000000000],
775 [5.394648553, 0.838173871, -0.586878053],
776 [5.394648506, 0.089163973, 1.019318994],
777 [3.944941500, 0.000000000, 0.000000000],
778 [5.394648441, -0.927338119, -0.432440941]],
779 'positions 2.0': [[0.000011002, 0.036291078, -1.393218002],
780 [-0.000011075, -1.188401879, -0.728035925],
781 [0.000010922, -1.224707791, 0.665180078],
782 [-0.000011002, -0.036296745, 1.393204002],
783 [0.000011075, 1.188416213, 0.728037925],
784 [-0.000010922, 1.224699125, -0.665168078],
785 [0.001567004, 0.064448010, -2.474274004],
786 [0.001550866, -2.110540915, -1.292958866],
787 [0.001566862, -2.175007759, 1.181323138],
788 [0.001550996, -0.064464677, 2.474261004],
789 [0.001567134, 2.110560249, 1.292950866],
790 [0.001551138, 2.175006092, -1.181303138],
791 [6.345871000, -0.000000069, 0.000000000],
792 [6.709629053, 0.838173871, -0.586878053],
793 [6.709629006, 0.089163973, 1.019318994],
794 [5.259922000, 0.000000000, 0.000000000],
795 [6.709628941, -0.927338119, -0.432440941]]},
797 'Benzene-ammonia_complex': {
798 'description': "Complex, S22, S26",
799 'name': "Benzene-ammonia_complex",
800 's26_number': "18",
801 'interaction energy CC': -0.1006,
802 'interaction energies s22x5': [-0.0885, -0.1019, -0.0759, -0.0369, -0.0121],
803 'offset': -0.0013,
804 'symbols': 'CCCCCCHHHHHHNHHH',
805 'magmoms': None,
806 'dimer atoms': [12, 4],
807 # Optimisation level: MP2/cc-pVTZ
808 'positions': [[-0.7392810, 0.5158785, -1.2071079],
809 [-1.4261442, 0.3965455, 0.0000000],
810 [-0.7392810, 0.5158785, 1.2071079],
811 [0.6342269, 0.7546398, 1.2070735],
812 [1.3210434, 0.8737566, 0.0000000],
813 [0.6342269, 0.7546398, -1.2070735],
814 [-1.2719495, 0.4206316, -2.1432894],
815 [-2.4902205, 0.2052381, 0.0000000],
816 [-1.2719495, 0.4206316, 2.1432894],
817 [1.1668005, 0.8474885, 2.1436950],
818 [2.3863585, 1.0596312, 0.0000000],
819 [1.1668005, 0.8474885, -2.1436950],
820 [0.1803930, -2.9491231, 0.0000000],
821 [0.7595495, -3.1459477, -0.8060729],
822 [0.7595495, -3.1459477, 0.8060729],
823 [0.0444167, -1.9449399, 0.0000000]],
824 'positions 0.9': [[0.000000000, 0.000000000, -1.207108000],
825 [-0.094723910, -0.690687169, 0.000000000],
826 [0.000000000, 0.000000000, 1.207108000],
827 [0.189293052, 1.381194838, 1.207073000],
828 [0.284209467, 2.071771374, 0.000000000],
829 [0.189293052, 1.381194838, -1.207073000],
830 [-0.070884435, -0.536454706, -2.143289000],
831 [-0.235335157, -1.762640796, 0.000000000],
832 [-0.070884435, -0.536454706, 2.143289000],
833 [0.262434233, 1.916830087, 2.143695000],
834 [0.430373810, 3.143257869, 0.000000000],
835 [0.262434233, 1.916830087, -2.143695000],
836 [3.322432676, -0.175158455, 0.000000000],
837 [3.685723470, 0.316960994, -0.806073000],
838 [3.685723470, 0.316960994, 0.806073000],
839 [2.324338249, 0.000000000, 0.000000000]],
840 'positions 1.0': [[0.000000000000000, 0.000000000000000, -1.207108000000000],
841 [-0.094723910000000, -0.690687169000000, 0.000000000000000],
842 [0.000000000000000, 0.000000000000000, 1.207108000000000],
843 [0.189293052000000, 1.381194838000000, 1.207073000000000],
844 [0.284209467000000, 2.071771374000000, 0.000000000000000],
845 [0.189293052000000, 1.381194838000000, -1.207073000000000],
846 [-0.070884435000000, -0.536454706000000, -2.143289000000000],
847 [-0.235335157000000, -1.762640796000000, 0.000000000000000],
848 [-0.070884435000000, -0.536454706000000, 2.143289000000000],
849 [0.262434233000000, 1.916830087000000, 2.143695000000000],
850 [0.430373810000000, 3.143257869000000, 0.000000000000000],
851 [0.262434233000000, 1.916830087000000, -2.143695000000000],
852 [3.580692481363636, -0.175158455000000, 0.000000000000000],
853 [3.943983275363637, 0.316960994000000, -0.806073000000000],
854 [3.943983275363637, 0.316960994000000, 0.806073000000000],
855 [2.582598054363637, 0.000000000000000, 0.000000000000000]],
856 'positions 1.2': [[0.000000000, 0.000000000, -1.207108000],
857 [-0.094723910, -0.690687169, 0.000000000],
858 [0.000000000, 0.000000000, 1.207108000],
859 [0.189293052, 1.381194838, 1.207073000],
860 [0.284209467, 2.071771374, 0.000000000],
861 [0.189293052, 1.381194838, -1.207073000],
862 [-0.070884435, -0.536454706, -2.143289000],
863 [-0.235335157, -1.762640796, 0.000000000],
864 [-0.070884435, -0.536454706, 2.143289000],
865 [0.262434233, 1.916830087, 2.143695000],
866 [0.430373810, 3.143257869, 0.000000000],
867 [0.262434233, 1.916830087, -2.143695000],
868 [4.097212092, -0.175158455, 0.000000000],
869 [4.460502886, 0.316960994, -0.806073000],
870 [4.460502886, 0.316960994, 0.806073000],
871 [3.099117665, 0.000000000, 0.000000000]],
872 'positions 1.5': [[0.000000000, 0.000000000, -1.207108000],
873 [-0.094723910, -0.690687169, 0.000000000],
874 [0.000000000, 0.000000000, 1.207108000],
875 [0.189293052, 1.381194838, 1.207073000],
876 [0.284209467, 2.071771374, 0.000000000],
877 [0.189293052, 1.381194838, -1.207073000],
878 [-0.070884435, -0.536454706, -2.143289000],
879 [-0.235335157, -1.762640796, 0.000000000],
880 [-0.070884435, -0.536454706, 2.143289000],
881 [0.262434233, 1.916830087, 2.143695000],
882 [0.430373810, 3.143257869, 0.000000000],
883 [0.262434233, 1.916830087, -2.143695000],
884 [4.871991508, -0.175158455, 0.000000000],
885 [5.235282302, 0.316960994, -0.806073000],
886 [5.235282302, 0.316960994, 0.806073000],
887 [3.873897081, 0.000000000, 0.000000000]],
888 'positions 2.0': [[0.000000000, 0.000000000, -1.207108000],
889 [-0.094723910, -0.690687169, 0.000000000],
890 [0.000000000, 0.000000000, 1.207108000],
891 [0.189293052, 1.381194838, 1.207073000],
892 [0.284209467, 2.071771374, 0.000000000],
893 [0.189293052, 1.381194838, -1.207073000],
894 [-0.070884435, -0.536454706, -2.143289000],
895 [-0.235335157, -1.762640796, 0.000000000],
896 [-0.070884435, -0.536454706, 2.143289000],
897 [0.262434233, 1.916830087, 2.143695000],
898 [0.430373810, 3.143257869, 0.000000000],
899 [0.262434233, 1.916830087, -2.143695000],
900 [6.163290535, -0.175158455, 0.000000000],
901 [6.526581329, 0.316960994, -0.806073000],
902 [6.526581329, 0.316960994, 0.806073000],
903 [5.165196108, 0.000000000, 0.000000000]]},
905 'Benzene_dimer_parallel_displaced': {
906 'description': "Complex, S22, S26, stack, dispersion bonded",
907 'name': "Benzene_dimer_parallel_displaced",
908 's26_number': "11",
909 'interaction energy CC': -0.1136,
910 'interaction energies s22x5': [-0.0065, -0.1219, -0.0833, -0.0230, -0.0030],
911 'offset': -0.0083,
912 'symbols': 'CCCCCCHHHHHHCCCCCCHHHHHH',
913 'magmoms': None,
914 'dimer atoms': [12, 12],
915 # Optimisation level: MP2/cc-pVTZ
916 'positions': [[-1.0478252, -1.4216736, 0.0000000],
917 [-1.4545034, -0.8554459, 1.2062048],
918 [-1.4545034, -0.8554459, -1.2062048],
919 [-2.2667970, 0.2771610, 1.2069539],
920 [-2.6714781, 0.8450211, 0.0000000],
921 [-2.2667970, 0.2771610, -1.2069539],
922 [-1.1338534, -1.2920593, -2.1423150],
923 [-2.5824943, 0.7163066, -2.1437977],
924 [-3.3030422, 1.7232700, 0.0000000],
925 [-2.5824943, 0.7163066, 2.1437977],
926 [-1.1338534, -1.2920593, 2.1423150],
927 [-0.4060253, -2.2919049, 0.0000000],
928 [1.0478252, 1.4216736, 0.0000000],
929 [1.4545034, 0.8554459, -1.2062048],
930 [1.4545034, 0.8554459, 1.2062048],
931 [2.2667970, -0.2771610, -1.2069539],
932 [2.6714781, -0.8450211, 0.0000000],
933 [2.2667970, -0.2771610, 1.2069539],
934 [0.4060253, 2.2919049, 0.0000000],
935 [1.1338534, 1.2920593, 2.1423150],
936 [2.5824943, -0.7163066, 2.1437977],
937 [3.3030422, -1.7232700, 0.0000000],
938 [2.5824943, -0.7163066, -2.1437977],
939 [1.1338534, 1.2920593, -2.1423150]],
940 'positions 0.9': [[0.629051507, -1.244058476, 0.000000000],
941 [0.314072291, -0.622134657, 1.206205000],
942 [0.314072291, -0.622134657, -1.206205000],
943 [-0.314813547, 0.621699240, 1.206954000],
944 [-0.627568995, 1.244929310, 0.000000000],
945 [-0.314813547, 0.621699240, -1.206954000],
946 [0.563930576, -1.102778154, -2.142315000],
947 [-0.559388819, 1.104085746, -2.143798000],
948 [-1.116894124, 2.209685917, 0.000000000],
949 [-0.559388819, 1.104085746, 2.143798000],
950 [0.563930576, -1.102778154, 2.142315000],
951 [1.129721711, -2.202462660, 0.000000000],
952 [2.759649224, 1.244058476, 0.000000000],
953 [3.074628440, 0.622134657, -1.206205000],
954 [3.074628440, 0.622134657, 1.206205000],
955 [3.703514278, -0.621699240, -1.206954000],
956 [4.016269727, -1.244929310, 0.000000000],
957 [3.703514278, -0.621699240, 1.206954000],
958 [2.258979020, 2.202462660, 0.000000000],
959 [2.824770156, 1.102778154, 2.142315000],
960 [3.948089550, -1.104085746, 2.143798000],
961 [4.505594855, -2.209685917, 0.000000000],
962 [3.948089550, -1.104085746, -2.143798000],
963 [2.824770156, 1.102778154, -2.142315000]],
964 'positions 1.0': [[0.629051507000000, -1.244058476000000, 0.000000000000000],
965 [0.314072291000000, -0.622134657000000, 1.206205000000000],
966 [0.314072291000000, -0.622134657000000, -1.206205000000000],
967 [-0.314813547000000, 0.621699240000000, 1.206954000000000],
968 [-0.627568995000000, 1.244929310000000, 0.000000000000000],
969 [-0.314813547000000, 0.621699240000000, -1.206954000000000],
970 [0.563930576000000, -1.102778154000000, -2.142315000000000],
971 [-0.559388819000000, 1.104085746000000, -2.143798000000000],
972 [-1.116894124000000, 2.209685917000000, 0.000000000000000],
973 [-0.559388819000000, 1.104085746000000, 2.143798000000000],
974 [0.563930576000000, -1.102778154000000, 2.142315000000000],
975 [1.129721711000000, -2.202462660000000, 0.000000000000000],
976 [3.136171527545454, 1.244058476000000, 0.000000000000000],
977 [3.451150743545455, 0.622134657000000, -1.206205000000000],
978 [3.451150743545455, 0.622134657000000, 1.206205000000000],
979 [4.080036581545454, -0.621699240000000, -1.206954000000000],
980 [4.392792030545455, -1.244929310000000, 0.000000000000000],
981 [4.080036581545454, -0.621699240000000, 1.206954000000000],
982 [2.635501323545455, 2.202462660000000, 0.000000000000000],
983 [3.201292459545455, 1.102778154000000, 2.142315000000000],
984 [4.324611853545455, -1.104085746000000, 2.143798000000000],
985 [4.882117158545454, -2.209685917000000, 0.000000000000000],
986 [4.324611853545455, -1.104085746000000, -2.143798000000000],
987 [3.201292459545455, 1.102778154000000, -2.142315000000000]],
988 'positions 1.2': [[0.629051507, -1.244058476, 0.000000000],
989 [0.314072291, -0.622134657, 1.206205000],
990 [0.314072291, -0.622134657, -1.206205000],
991 [-0.314813547, 0.621699240, 1.206954000],
992 [-0.627568995, 1.244929310, 0.000000000],
993 [-0.314813547, 0.621699240, -1.206954000],
994 [0.563930576, -1.102778154, -2.142315000],
995 [-0.559388819, 1.104085746, -2.143798000],
996 [-1.116894124, 2.209685917, 0.000000000],
997 [-0.559388819, 1.104085746, 2.143798000],
998 [0.563930576, -1.102778154, 2.142315000],
999 [1.129721711, -2.202462660, 0.000000000],
1000 [3.889216135, 1.244058476, 0.000000000],
1001 [4.204195351, 0.622134657, -1.206205000],
1002 [4.204195351, 0.622134657, 1.206205000],
1003 [4.833081189, -0.621699240, -1.206954000],
1004 [5.145836638, -1.244929310, 0.000000000],
1005 [4.833081189, -0.621699240, 1.206954000],
1006 [3.388545931, 2.202462660, 0.000000000],
1007 [3.954337067, 1.102778154, 2.142315000],
1008 [5.077656461, -1.104085746, 2.143798000],
1009 [5.635161766, -2.209685917, 0.000000000],
1010 [5.077656461, -1.104085746, -2.143798000],
1011 [3.954337067, 1.102778154, -2.142315000]],
1012 'positions 1.5': [[0.629051507, -1.244058476, 0.000000000],
1013 [0.314072291, -0.622134657, 1.206205000],
1014 [0.314072291, -0.622134657, -1.206205000],
1015 [-0.314813547, 0.621699240, 1.206954000],
1016 [-0.627568995, 1.244929310, 0.000000000],
1017 [-0.314813547, 0.621699240, -1.206954000],
1018 [0.563930576, -1.102778154, -2.142315000],
1019 [-0.559388819, 1.104085746, -2.143798000],
1020 [-1.116894124, 2.209685917, 0.000000000],
1021 [-0.559388819, 1.104085746, 2.143798000],
1022 [0.563930576, -1.102778154, 2.142315000],
1023 [1.129721711, -2.202462660, 0.000000000],
1024 [5.018783046, 1.244058476, 0.000000000],
1025 [5.333762262, 0.622134657, -1.206205000],
1026 [5.333762262, 0.622134657, 1.206205000],
1027 [5.962648100, -0.621699240, -1.206954000],
1028 [6.275403549, -1.244929310, 0.000000000],
1029 [5.962648100, -0.621699240, 1.206954000],
1030 [4.518112842, 2.202462660, 0.000000000],
1031 [5.083903978, 1.102778154, 2.142315000],
1032 [6.207223372, -1.104085746, 2.143798000],
1033 [6.764728677, -2.209685917, 0.000000000],
1034 [6.207223372, -1.104085746, -2.143798000],
1035 [5.083903978, 1.102778154, -2.142315000]],
1036 'positions 2.0': [[0.629051507, -1.244058476, 0.000000000],
1037 [0.314072291, -0.622134657, 1.206205000],
1038 [0.314072291, -0.622134657, -1.206205000],
1039 [-0.314813547, 0.621699240, 1.206954000],
1040 [-0.627568995, 1.244929310, 0.000000000],
1041 [-0.314813547, 0.621699240, -1.206954000],
1042 [0.563930576, -1.102778154, -2.142315000],
1043 [-0.559388819, 1.104085746, -2.143798000],
1044 [-1.116894124, 2.209685917, 0.000000000],
1045 [-0.559388819, 1.104085746, 2.143798000],
1046 [0.563930576, -1.102778154, 2.142315000],
1047 [1.129721711, -2.202462660, 0.000000000],
1048 [6.901394563, 1.244058476, 0.000000000],
1049 [7.216373779, 0.622134657, -1.206205000],
1050 [7.216373779, 0.622134657, 1.206205000],
1051 [7.845259617, -0.621699240, -1.206954000],
1052 [8.158015066, -1.244929310, 0.000000000],
1053 [7.845259617, -0.621699240, 1.206954000],
1054 [6.400724359, 2.202462660, 0.000000000],
1055 [6.966515495, 1.102778154, 2.142315000],
1056 [8.089834889, -1.104085746, 2.143798000],
1057 [8.647340194, -2.209685917, 0.000000000],
1058 [8.089834889, -1.104085746, -2.143798000],
1059 [6.966515495, 1.102778154, -2.142315000]]},
1061 'Benzene_dimer_T-shaped': {
1062 'description': "Complex, S22, S26",
1063 'name': "Benzene_dimer_T-shaped",
1064 's26_number': "20",
1065 'interaction energy CC': -0.1175,
1066 'interaction energies s22x5': [-0.0954, -0.1214, -0.0976, -0.0486, -0.0152],
1067 'offset': -0.0039,
1068 'symbols': 'CCCCCCHHHHHHCCCCCCHHHHHH',
1069 'magmoms': None,
1070 'dimer atoms': [12, 12],
1071 # Optimisation level: MP2/cc-pVTZ
1072 'positions': [[0.0000000, 0.0000000, 1.0590353],
1073 [0.0000000, -1.2060084, 1.7576742],
1074 [0.0000000, -1.2071767, 3.1515905],
1075 [0.0000000, 0.0000000, 3.8485751],
1076 [0.0000000, 1.2071767, 3.1515905],
1077 [0.0000000, 1.2060084, 1.7576742],
1078 [0.0000000, 0.0000000, -0.0215805],
1079 [0.0000000, -2.1416387, 1.2144217],
1080 [0.0000000, -2.1435657, 3.6929953],
1081 [0.0000000, 0.0000000, 4.9301499],
1082 [0.0000000, 2.1435657, 3.6929953],
1083 [0.0000000, 2.1416387, 1.2144217],
1084 [-1.3940633, 0.0000000, -2.4541524],
1085 [-0.6970468, 1.2072378, -2.4546277],
1086 [0.6970468, 1.2072378, -2.4546277],
1087 [1.3940633, 0.0000000, -2.4541524],
1088 [0.6970468, -1.2072378, -2.4546277],
1089 [-0.6970468, -1.2072378, -2.4546277],
1090 [-2.4753995, 0.0000000, -2.4503221],
1091 [-1.2382321, 2.1435655, -2.4536764],
1092 [1.2382321, 2.1435655, -2.4536764],
1093 [2.4753995, 0.0000000, -2.4503221],
1094 [1.2382321, -2.1435655, -2.4536764],
1095 [-1.2382321, -2.1435655, -2.4536764]],
1096 'positions 0.9': [[-1.080615000, 0.000000000, 0.000000000],
1097 [-1.779254000, -1.206008000, 0.000000000],
1098 [-3.173171000, -1.207177000, 0.000000000],
1099 [-3.870155000, 0.000000000, 0.000000000],
1100 [-3.173171000, 1.207177000, 0.000000000],
1101 [-1.779254000, 1.206008000, 0.000000000],
1102 [0.000000000, 0.000000000, 0.000000000],
1103 [-1.236002000, -2.141639000, 0.000000000],
1104 [-3.714575000, -2.143566000, 0.000000000],
1105 [-4.951730000, 0.000000000, 0.000000000],
1106 [-3.714575000, 2.143566000, 0.000000000],
1107 [-1.236002000, 2.141639000, 0.000000000],
1108 [2.189283067, 0.000000000, -1.394063000],
1109 [2.189759067, 1.207238000, -0.697047000],
1110 [2.189759067, 1.207238000, 0.697047000],
1111 [2.189283067, 0.000000000, 1.394063000],
1112 [2.189759067, -1.207238000, 0.697047000],
1113 [2.189759067, -1.207238000, -0.697047000],
1114 [2.185453067, 0.000000000, -2.475399000],
1115 [2.188807067, 2.143565000, -1.238232000],
1116 [2.188807067, 2.143565000, 1.238232000],
1117 [2.185453067, 0.000000000, 2.475399000],
1118 [2.188807067, -2.143565000, 1.238232000],
1119 [2.188807067, -2.143565000, -1.238232000]],
1120 'positions 1.0': [[-1.080615000000000, 0.000000000000000, 0.000000000000000],
1121 [-1.779254000000000, -1.206008000000000, 0.000000000000000],
1122 [-3.173171000000000, -1.207177000000000, 0.000000000000000],
1123 [-3.870155000000000, 0.000000000000000, 0.000000000000000],
1124 [-3.173171000000000, 1.207177000000000, 0.000000000000000],
1125 [-1.779254000000000, 1.206008000000000, 0.000000000000000],
1126 [0.000000000000000, 0.000000000000000, 0.000000000000000],
1127 [-1.236002000000000, -2.141639000000000, 0.000000000000000],
1128 [-3.714575000000000, -2.143566000000000, 0.000000000000000],
1129 [-4.951730000000000, 0.000000000000000, 0.000000000000000],
1130 [-3.714575000000000, 2.143566000000000, 0.000000000000000],
1131 [-1.236002000000000, 2.141639000000000, 0.000000000000000],
1132 [2.432572000272727, 0.000000000000000, -1.394063000000000],
1133 [2.433048000272727, 1.207238000000000, -0.697047000000000],
1134 [2.433048000272727, 1.207238000000000, 0.697047000000000],
1135 [2.432572000272727, 0.000000000000000, 1.394063000000000],
1136 [2.433048000272727, -1.207238000000000, 0.697047000000000],
1137 [2.433048000272727, -1.207238000000000, -0.697047000000000],
1138 [2.428742000272727, 0.000000000000000, -2.475399000000000],
1139 [2.432096000272727, 2.143565000000000, -1.238232000000000],
1140 [2.432096000272727, 2.143565000000000, 1.238232000000000],
1141 [2.428742000272727, 0.000000000000000, 2.475399000000000],
1142 [2.432096000272727, -2.143565000000000, 1.238232000000000],
1143 [2.432096000272727, -2.143565000000000, -1.238232000000000]],
1144 'positions 1.2': [[-1.080615000, 0.000000000, 0.000000000],
1145 [-1.779254000, -1.206008000, 0.000000000],
1146 [-3.173171000, -1.207177000, 0.000000000],
1147 [-3.870155000, 0.000000000, 0.000000000],
1148 [-3.173171000, 1.207177000, 0.000000000],
1149 [-1.779254000, 1.206008000, 0.000000000],
1150 [0.000000000, 0.000000000, 0.000000000],
1151 [-1.236002000, -2.141639000, 0.000000000],
1152 [-3.714575000, -2.143566000, 0.000000000],
1153 [-4.951730000, 0.000000000, 0.000000000],
1154 [-3.714575000, 2.143566000, 0.000000000],
1155 [-1.236002000, 2.141639000, 0.000000000],
1156 [2.919149867, 0.000000000, -1.394063000],
1157 [2.919625867, 1.207238000, -0.697047000],
1158 [2.919625867, 1.207238000, 0.697047000],
1159 [2.919149867, 0.000000000, 1.394063000],
1160 [2.919625867, -1.207238000, 0.697047000],
1161 [2.919625867, -1.207238000, -0.697047000],
1162 [2.915319867, 0.000000000, -2.475399000],
1163 [2.918673867, 2.143565000, -1.238232000],
1164 [2.918673867, 2.143565000, 1.238232000],
1165 [2.915319867, 0.000000000, 2.475399000],
1166 [2.918673867, -2.143565000, 1.238232000],
1167 [2.918673867, -2.143565000, -1.238232000]],
1168 'positions 1.5': [[-1.080615000, 0.000000000, 0.000000000],
1169 [-1.779254000, -1.206008000, 0.000000000],
1170 [-3.173171000, -1.207177000, 0.000000000],
1171 [-3.870155000, 0.000000000, 0.000000000],
1172 [-3.173171000, 1.207177000, 0.000000000],
1173 [-1.779254000, 1.206008000, 0.000000000],
1174 [0.000000000, 0.000000000, 0.000000000],
1175 [-1.236002000, -2.141639000, 0.000000000],
1176 [-3.714575000, -2.143566000, 0.000000000],
1177 [-4.951730000, 0.000000000, 0.000000000],
1178 [-3.714575000, 2.143566000, 0.000000000],
1179 [-1.236002000, 2.141639000, 0.000000000],
1180 [3.649016667, 0.000000000, -1.394063000],
1181 [3.649492667, 1.207238000, -0.697047000],
1182 [3.649492667, 1.207238000, 0.697047000],
1183 [3.649016667, 0.000000000, 1.394063000],
1184 [3.649492667, -1.207238000, 0.697047000],
1185 [3.649492667, -1.207238000, -0.697047000],
1186 [3.645186667, 0.000000000, -2.475399000],
1187 [3.648540667, 2.143565000, -1.238232000],
1188 [3.648540667, 2.143565000, 1.238232000],
1189 [3.645186667, 0.000000000, 2.475399000],
1190 [3.648540667, -2.143565000, 1.238232000],
1191 [3.648540667, -2.143565000, -1.238232000]],
1192 'positions 2.0': [[-1.080615000, 0.000000000, 0.000000000],
1193 [-1.779254000, -1.206008000, 0.000000000],
1194 [-3.173171000, -1.207177000, 0.000000000],
1195 [-3.870155000, 0.000000000, 0.000000000],
1196 [-3.173171000, 1.207177000, 0.000000000],
1197 [-1.779254000, 1.206008000, 0.000000000],
1198 [0.000000000, 0.000000000, 0.000000000],
1199 [-1.236002000, -2.141639000, 0.000000000],
1200 [-3.714575000, -2.143566000, 0.000000000],
1201 [-4.951730000, 0.000000000, 0.000000000],
1202 [-3.714575000, 2.143566000, 0.000000000],
1203 [-1.236002000, 2.141639000, 0.000000000],
1204 [4.865461333, 0.000000000, -1.394063000],
1205 [4.865937333, 1.207238000, -0.697047000],
1206 [4.865937333, 1.207238000, 0.697047000],
1207 [4.865461333, 0.000000000, 1.394063000],
1208 [4.865937333, -1.207238000, 0.697047000],
1209 [4.865937333, -1.207238000, -0.697047000],
1210 [4.861631333, 0.000000000, -2.475399000],
1211 [4.864985333, 2.143565000, -1.238232000],
1212 [4.864985333, 2.143565000, 1.238232000],
1213 [4.861631333, 0.000000000, 2.475399000],
1214 [4.864985333, -2.143565000, 1.238232000],
1215 [4.864985333, -2.143565000, -1.238232000]]},
1217 'Benzene-HCN_complex': {
1218 'description': "Complex, S22, S26",
1219 'name': "Benzene-HCN_complex",
1220 's26_number': "19",
1221 'interaction energy CC': -0.1973,
1222 'interaction energies s22x5': [-0.1743, -0.1960, -0.1596, -0.0906, -0.0369],
1223 'offset': 0.0013,
1224 'symbols': 'CCCCCCHHHHHHNCH',
1225 'magmoms': None,
1226 'dimer atoms': [12, 3],
1227 # Optimisation level: MP2/cc-pVTZ
1228 'positions': [[-0.7097741, -0.9904230, 1.2077018],
1229 [-1.4065340, -0.9653529, 0.0000000],
1230 [-0.7097741, -0.9904230, -1.2077018],
1231 [0.6839651, -1.0405105, -1.2078652],
1232 [1.3809779, -1.0655522, 0.0000000],
1233 [0.6839651, -1.0405105, 1.2078652],
1234 [-1.2499482, -0.9686280, 2.1440507],
1235 [-2.4869197, -0.9237060, 0.0000000],
1236 [-1.2499482, -0.9686280, -2.1440507],
1237 [1.2242882, -1.0580753, -2.1442563],
1238 [2.4615886, -1.1029818, 0.0000000],
1239 [1.2242882, -1.0580753, 2.1442563],
1240 [-0.0034118, 3.5353926, 0.0000000],
1241 [0.0751963, 2.3707040, 0.0000000],
1242 [0.1476295, 1.3052847, 0.0000000]],
1243 'positions 0.9': [[-0.023100946, 0.696978594, 1.207702000],
1244 [-0.046160335, 1.393808033, 0.000000000],
1245 [-0.023100946, 0.696978594, -1.207702000],
1246 [0.023085816, -0.696895106, -1.207865000],
1247 [0.046190594, -1.393975010, 0.000000000],
1248 [0.023085816, -0.696895106, 1.207865000],
1249 [-0.038624622, 1.237369182, 2.144051000],
1250 [-0.079148681, 2.474493071, 0.000000000],
1251 [-0.038624622, 1.237369182, -2.144051000],
1252 [0.042839694, -1.237142510, -2.144256000],
1253 [0.083401415, -2.474593580, 0.000000000],
1254 [0.042839694, -1.237142510, 2.144256000],
1255 [4.308034683, 0.304536859, 0.000000000],
1256 [3.151543935, 0.145763954, 0.000000000],
1257 [2.093660645, 0.000000000, 0.000000000]],
1258 'positions 1.0': [[-0.023100946000000, 0.696978594000000, 1.207702000000000],
1259 [-0.046160335000000, 1.393808033000000, 0.000000000000000],
1260 [-0.023100946000000, 0.696978594000000, -1.207702000000000],
1261 [0.023085816000000, -0.696895106000000, -1.207865000000000],
1262 [0.046190594000000, -1.393975010000000, 0.000000000000000],
1263 [0.023085816000000, -0.696895106000000, 1.207865000000000],
1264 [-0.038624622000000, 1.237369182000000, 2.144051000000000],
1265 [-0.079148681000000, 2.474493071000000, 0.000000000000000],
1266 [-0.038624622000000, 1.237369182000000, -2.144051000000000],
1267 [0.042839694000000, -1.237142510000000, -2.144256000000000],
1268 [0.083401415000000, -2.474593580000000, 0.000000000000000],
1269 [0.042839694000000, -1.237142510000000, 2.144256000000000],
1270 [4.540663643636363, 0.304536859000000, 0.000000000000000],
1271 [3.384172895636364, 0.145763954000000, 0.000000000000000],
1272 [2.326289605636364, 0.000000000000000, 0.000000000000000]],
1273 'positions 1.2': [[-0.023100946, 0.696978594, 1.207702000],
1274 [-0.046160335, 1.393808033, 0.000000000],
1275 [-0.023100946, 0.696978594, -1.207702000],
1276 [0.023085816, -0.696895106, -1.207865000],
1277 [0.046190594, -1.393975010, 0.000000000],
1278 [0.023085816, -0.696895106, 1.207865000],
1279 [-0.038624622, 1.237369182, 2.144051000],
1280 [-0.079148681, 2.474493071, 0.000000000],
1281 [-0.038624622, 1.237369182, -2.144051000],
1282 [0.042839694, -1.237142510, -2.144256000],
1283 [0.083401415, -2.474593580, 0.000000000],
1284 [0.042839694, -1.237142510, 2.144256000],
1285 [5.005921565, 0.304536859, 0.000000000],
1286 [3.849430817, 0.145763954, 0.000000000],
1287 [2.791547527, 0.000000000, 0.000000000]],
1288 'positions 1.5': [[-0.023100946, 0.696978594, 1.207702000],
1289 [-0.046160335, 1.393808033, 0.000000000],
1290 [-0.023100946, 0.696978594, -1.207702000],
1291 [0.023085816, -0.696895106, -1.207865000],
1292 [0.046190594, -1.393975010, 0.000000000],
1293 [0.023085816, -0.696895106, 1.207865000],
1294 [-0.038624622, 1.237369182, 2.144051000],
1295 [-0.079148681, 2.474493071, 0.000000000],
1296 [-0.038624622, 1.237369182, -2.144051000],
1297 [0.042839694, -1.237142510, -2.144256000],
1298 [0.083401415, -2.474593580, 0.000000000],
1299 [0.042839694, -1.237142510, 2.144256000],
1300 [5.703808447, 0.304536859, 0.000000000],
1301 [4.547317699, 0.145763954, 0.000000000],
1302 [3.489434409, 0.000000000, 0.000000000]],
1303 'positions 2.0': [[-0.023100946, 0.696978594, 1.207702000],
1304 [-0.046160335, 1.393808033, 0.000000000],
1305 [-0.023100946, 0.696978594, -1.207702000],
1306 [0.023085816, -0.696895106, -1.207865000],
1307 [0.046190594, -1.393975010, 0.000000000],
1308 [0.023085816, -0.696895106, 1.207865000],
1309 [-0.038624622, 1.237369182, 2.144051000],
1310 [-0.079148681, 2.474493071, 0.000000000],
1311 [-0.038624622, 1.237369182, -2.144051000],
1312 [0.042839694, -1.237142510, -2.144256000],
1313 [0.083401415, -2.474593580, 0.000000000],
1314 [0.042839694, -1.237142510, 2.144256000],
1315 [6.866953250, 0.304536859, 0.000000000],
1316 [5.710462502, 0.145763954, 0.000000000],
1317 [4.652579212, 0.000000000, 0.000000000]]},
1319 'Benzene-water_complex': {
1320 'description': "Complex, S22, S26",
1321 'name': "Benzene-water_complex",
1322 's26_number': "17",
1323 'interaction energy CC': -0.1427,
1324 'interaction energies s22x5': [-0.1305, -0.1418, -0.1071, -0.0564, -0.0212],
1325 'offset': 0.0009,
1326 'symbols': 'CCCCCCHHHHHHOHH',
1327 'magmoms': None,
1328 'dimer atoms': [12, 3],
1329 # Optimisation level: MP2/cc-pVTZ
1330 'positions': [[0.7806117, -0.6098875, -1.2075426],
1331 [0.4784039, 0.7510406, -1.2079040],
1332 [0.3276592, 1.4318573, 0.0000000],
1333 [0.4784039, 0.7510406, 1.2079040],
1334 [0.7806117, -0.6098875, 1.2075426],
1335 [0.9321510, -1.2899614, 0.0000000],
1336 [0.8966688, -1.1376051, -2.1441482],
1337 [0.3573895, 1.2782091, -2.1440546],
1338 [0.0918593, 2.4871407, 0.0000000],
1339 [0.3573895, 1.2782091, 2.1440546],
1340 [0.8966688, -1.1376051, 2.1441482],
1341 [1.1690064, -2.3451668, 0.0000000],
1342 [-2.7885270, -0.2744854, 0.0000000],
1343 [-2.6229114, -1.2190831, 0.0000000],
1344 [-1.9015103, 0.0979110, 0.0000000]],
1345 'positions 0.9': [[0.068736158, 1.392383840, -1.207543000],
1346 [0.000000000, 0.000000000, -1.207904000],
1347 [-0.034807303, -0.696435878, 0.000000000],
1348 [0.000000000, 0.000000000, 1.207904000],
1349 [0.068736158, 1.392383840, 1.207543000],
1350 [0.102581137, 2.088313342, 0.000000000],
1351 [0.096477114, 1.931999350, -2.144148000],
1352 [-0.022815407, -0.540397951, -2.144055000],
1353 [-0.086694943, -1.776497744, 0.000000000],
1354 [-0.022815407, -0.540397951, 2.144055000],
1355 [0.096477114, 1.931999350, 2.144148000],
1356 [0.153430751, 3.168579194, 0.000000000],
1357 [3.175061618, 0.124369730, 0.000000000],
1358 [3.265337861, 1.079117991, 0.000000000],
1359 [2.221117117, 0.000000000, 0.000000000]],
1360 'positions 1.0': [[0.068736158000000, 1.392383840000000, -1.207543000000000],
1361 [0.000000000000000, 0.000000000000000, -1.207904000000000],
1362 [-0.034807303000000, -0.696435878000000, 0.000000000000000],
1363 [0.000000000000000, 0.000000000000000, 1.207904000000000],
1364 [0.068736158000000, 1.392383840000000, 1.207543000000000],
1365 [0.102581137000000, 2.088313342000000, 0.000000000000000],
1366 [0.096477114000000, 1.931999350000000, -2.144148000000000],
1367 [-0.022815407000000, -0.540397951000000, -2.144055000000000],
1368 [-0.086694943000000, -1.776497744000000, 0.000000000000000],
1369 [-0.022815407000000, -0.540397951000000, 2.144055000000000],
1370 [0.096477114000000, 1.931999350000000, 2.144148000000000],
1371 [0.153430751000000, 3.168579194000000, 0.000000000000000],
1372 [3.421852408818182, 0.124369730000000, 0.000000000000000],
1373 [3.512128651818182, 1.079117991000000, 0.000000000000000],
1374 [2.467907907818182, 0.000000000000000, 0.000000000000000]],
1375 'positions 1.2': [[0.068736158, 1.392383840, -1.207543000],
1376 [0.000000000, 0.000000000, -1.207904000],
1377 [-0.034807303, -0.696435878, 0.000000000],
1378 [0.000000000, 0.000000000, 1.207904000],
1379 [0.068736158, 1.392383840, 1.207543000],
1380 [0.102581137, 2.088313342, 0.000000000],
1381 [0.096477114, 1.931999350, -2.144148000],
1382 [-0.022815407, -0.540397951, -2.144055000],
1383 [-0.086694943, -1.776497744, 0.000000000],
1384 [-0.022815407, -0.540397951, 2.144055000],
1385 [0.096477114, 1.931999350, 2.144148000],
1386 [0.153430751, 3.168579194, 0.000000000],
1387 [3.915433991, 0.124369730, 0.000000000],
1388 [4.005710234, 1.079117991, 0.000000000],
1389 [2.961489490, 0.000000000, 0.000000000]],
1390 'positions 1.5': [[0.068736158, 1.392383840, -1.207543000],
1391 [0.000000000, 0.000000000, -1.207904000],
1392 [-0.034807303, -0.696435878, 0.000000000],
1393 [0.000000000, 0.000000000, 1.207904000],
1394 [0.068736158, 1.392383840, 1.207543000],
1395 [0.102581137, 2.088313342, 0.000000000],
1396 [0.096477114, 1.931999350, -2.144148000],
1397 [-0.022815407, -0.540397951, -2.144055000],
1398 [-0.086694943, -1.776497744, 0.000000000],
1399 [-0.022815407, -0.540397951, 2.144055000],
1400 [0.096477114, 1.931999350, 2.144148000],
1401 [0.153430751, 3.168579194, 0.000000000],
1402 [4.655806363, 0.124369730, 0.000000000],
1403 [4.746082606, 1.079117991, 0.000000000],
1404 [3.701861862, 0.000000000, 0.000000000]],
1405 'positions 2.0': [[0.068736158, 1.392383840, -1.207543000],
1406 [0.000000000, 0.000000000, -1.207904000],
1407 [-0.034807303, -0.696435878, 0.000000000],
1408 [0.000000000, 0.000000000, 1.207904000],
1409 [0.068736158, 1.392383840, 1.207543000],
1410 [0.102581137, 2.088313342, 0.000000000],
1411 [0.096477114, 1.931999350, -2.144148000],
1412 [-0.022815407, -0.540397951, -2.144055000],
1413 [-0.086694943, -1.776497744, 0.000000000],
1414 [-0.022815407, -0.540397951, 2.144055000],
1415 [0.096477114, 1.931999350, 2.144148000],
1416 [0.153430751, 3.168579194, 0.000000000],
1417 [5.889760317, 0.124369730, 0.000000000],
1418 [5.980036560, 1.079117991, 0.000000000],
1419 [4.935815816, 0.000000000, 0.000000000]]},
1421 'Ethene_dimer': {
1422 'description': "Complex, S22, S26, stack, dispersion bonded",
1423 'name': "Ethene_dimer",
1424 's26_number': "09",
1425 'interaction energy CC': -0.0650,
1426 'interaction energies s22x5': [-0.0295, -0.0642, -0.0351, -0.0087, -0.0013],
1427 'offset': 0.0008,
1428 'symbols': 'CCHHHHCCHHHH',
1429 'magmoms': None,
1430 'dimer atoms': [6, 6],
1431 # Optimisation level: CCSD(T)/cc-pVQZ
1432 'positions': [[-0.471925, -0.471925, -1.859111],
1433 [0.471925, 0.471925, -1.859111],
1434 [-0.872422, -0.872422, -0.936125],
1435 [0.872422, 0.872422, -0.936125],
1436 [-0.870464, -0.870464, -2.783308],
1437 [0.870464, 0.870464, -2.783308],
1438 [-0.471925, 0.471925, 1.859111],
1439 [0.471925, -0.471925, 1.859111],
1440 [-0.872422, 0.872422, 0.936125],
1441 [0.872422, -0.872422, 0.936125],
1442 [-0.870464, 0.870464, 2.783308],
1443 [0.870464, -0.870464, 2.783308]],
1444 'positions 0.9': [[0.000000000, -0.471925000, 0.471925000],
1445 [0.000000000, 0.471925000, -0.471925000],
1446 [0.922986000, -0.872422000, 0.872422000],
1447 [0.922986000, 0.872422000, -0.872422000],
1448 [-0.924197000, -0.870464000, 0.870464000],
1449 [-0.924197000, 0.870464000, -0.870464000],
1450 [3.346399800, 0.471925000, 0.471925000],
1451 [3.346399800, -0.471925000, -0.471925000],
1452 [2.423413800, 0.872422000, 0.872422000],
1453 [2.423413800, -0.872422000, -0.872422000],
1454 [4.270596800, 0.870464000, 0.870464000],
1455 [4.270596800, -0.870464000, -0.870464000]],
1456 'positions 1.0': [[0.000000000000000, -0.471925000000000, 0.471925000000000],
1457 [0.000000000000000, 0.471925000000000, -0.471925000000000],
1458 [0.922986000000000, -0.872422000000000, 0.872422000000000],
1459 [0.922986000000000, 0.872422000000000, -0.872422000000000],
1460 [-0.924197000000000, -0.870464000000000, 0.870464000000000],
1461 [-0.924197000000000, 0.870464000000000, -0.870464000000000],
1462 [3.718222000000000, 0.471925000000000, 0.471925000000000],
1463 [3.718222000000000, -0.471925000000000, -0.471925000000000],
1464 [2.795236000000000, 0.872422000000000, 0.872422000000000],
1465 [2.795236000000000, -0.872422000000000, -0.872422000000000],
1466 [4.642418999999999, 0.870464000000000, 0.870464000000000],
1467 [4.642418999999999, -0.870464000000000, -0.870464000000000]],
1468 'positions 1.2': [[0.000000000, -0.471925000, 0.471925000],
1469 [0.000000000, 0.471925000, -0.471925000],
1470 [0.922986000, -0.872422000, 0.872422000],
1471 [0.922986000, 0.872422000, -0.872422000],
1472 [-0.924197000, -0.870464000, 0.870464000],
1473 [-0.924197000, 0.870464000, -0.870464000],
1474 [4.461866400, 0.471925000, 0.471925000],
1475 [4.461866400, -0.471925000, -0.471925000],
1476 [3.538880400, 0.872422000, 0.872422000],
1477 [3.538880400, -0.872422000, -0.872422000],
1478 [5.386063400, 0.870464000, 0.870464000],
1479 [5.386063400, -0.870464000, -0.870464000]],
1480 'positions 1.5': [[0.000000000, -0.471925000, 0.471925000],
1481 [0.000000000, 0.471925000, -0.471925000],
1482 [0.922986000, -0.872422000, 0.872422000],
1483 [0.922986000, 0.872422000, -0.872422000],
1484 [-0.924197000, -0.870464000, 0.870464000],
1485 [-0.924197000, 0.870464000, -0.870464000],
1486 [5.577333000, 0.471925000, 0.471925000],
1487 [5.577333000, -0.471925000, -0.471925000],
1488 [4.654347000, 0.872422000, 0.872422000],
1489 [4.654347000, -0.872422000, -0.872422000],
1490 [6.501530000, 0.870464000, 0.870464000],
1491 [6.501530000, -0.870464000, -0.870464000]],
1492 'positions 2.0': [[0.000000000, -0.471925000, 0.471925000],
1493 [0.000000000, 0.471925000, -0.471925000],
1494 [0.922986000, -0.872422000, 0.872422000],
1495 [0.922986000, 0.872422000, -0.872422000],
1496 [-0.924197000, -0.870464000, 0.870464000],
1497 [-0.924197000, 0.870464000, -0.870464000],
1498 [7.436444000, 0.471925000, 0.471925000],
1499 [7.436444000, -0.471925000, -0.471925000],
1500 [6.513458000, 0.872422000, 0.872422000],
1501 [6.513458000, -0.872422000, -0.872422000],
1502 [8.360641000, 0.870464000, 0.870464000],
1503 [8.360641000, -0.870464000, -0.870464000]]},
1505 'Ethene-ethyne_complex': {
1506 'description': "Complex, S22, S26",
1507 'name': "Ethene-ethyne_complex",
1508 's26_number': "16",
1509 'interaction energy CC': -0.0655,
1510 'interaction energies s22x5': [-0.0507, -0.0646, -0.0468, -0.0212, -0.0065],
1511 'offset': 0.0009,
1512 'symbols': 'CCHHHHCCHH',
1513 'magmoms': None,
1514 'dimer atoms': [6, 4],
1515 # Optimisation level: CCSD(T)/cc-pVQZ
1516 'positions': [[0.000000, -0.667578, -2.124659],
1517 [0.000000, 0.667578, -2.124659],
1518 [0.923621, -1.232253, -2.126185],
1519 [-0.923621, -1.232253, -2.126185],
1520 [-0.923621, 1.232253, -2.126185],
1521 [0.923621, 1.232253, -2.126185],
1522 [0.000000, 0.000000, 2.900503],
1523 [0.000000, 0.000000, 1.693240],
1524 [0.000000, 0.000000, 0.627352],
1525 [0.000000, 0.000000, 3.963929]],
1526 'positions 0.9': [[0.000000000, -0.667578000, 0.000000000],
1527 [0.000000000, 0.667578000, 0.000000000],
1528 [-0.001526000, -1.232253000, -0.923621000],
1529 [-0.001526000, -1.232253000, 0.923621000],
1530 [-0.001526000, 1.232253000, 0.923621000],
1531 [-0.001526000, 1.232253000, -0.923621000],
1532 [4.749960900, 0.000000000, 0.000000000],
1533 [3.542697900, 0.000000000, 0.000000000],
1534 [2.476809900, 0.000000000, 0.000000000],
1535 [5.813386900, 0.000000000, 0.000000000]],
1536 'positions 1.0': [[0.000000000000000, -0.667578000000000, 0.000000000000000],
1537 [0.000000000000000, 0.667578000000000, 0.000000000000000],
1538 [-0.001526000000000, -1.232253000000000, -0.923621000000000],
1539 [-0.001526000000000, -1.232253000000000, 0.923621000000000],
1540 [-0.001526000000000, 1.232253000000000, 0.923621000000000],
1541 [-0.001526000000000, 1.232253000000000, -0.923621000000000],
1542 [5.025162000000000, 0.000000000000000, 0.000000000000000],
1543 [3.817899000000000, 0.000000000000000, 0.000000000000000],
1544 [2.752011000000000, 0.000000000000000, 0.000000000000000],
1545 [6.088588000000001, 0.000000000000000, 0.000000000000000]],
1546 'positions 1.2': [[0.000000000, -0.667578000, 0.000000000],
1547 [0.000000000, 0.667578000, 0.000000000],
1548 [-0.001526000, -1.232253000, -0.923621000],
1549 [-0.001526000, -1.232253000, 0.923621000],
1550 [-0.001526000, 1.232253000, 0.923621000],
1551 [-0.001526000, 1.232253000, -0.923621000],
1552 [5.575564200, 0.000000000, 0.000000000],
1553 [4.368301200, 0.000000000, 0.000000000],
1554 [3.302413200, 0.000000000, 0.000000000],
1555 [6.638990200, 0.000000000, 0.000000000]],
1556 'positions 1.5': [[0.000000000, -0.667578000, 0.000000000],
1557 [0.000000000, 0.667578000, 0.000000000],
1558 [-0.001526000, -1.232253000, -0.923621000],
1559 [-0.001526000, -1.232253000, 0.923621000],
1560 [-0.001526000, 1.232253000, 0.923621000],
1561 [-0.001526000, 1.232253000, -0.923621000],
1562 [6.401167500, 0.000000000, 0.000000000],
1563 [5.193904500, 0.000000000, 0.000000000],
1564 [4.128016500, 0.000000000, 0.000000000],
1565 [7.464593500, 0.000000000, 0.000000000]],
1566 'positions 2.0': [[0.000000000, -0.667578000, 0.000000000],
1567 [0.000000000, 0.667578000, 0.000000000],
1568 [-0.001526000, -1.232253000, -0.923621000],
1569 [-0.001526000, -1.232253000, 0.923621000],
1570 [-0.001526000, 1.232253000, 0.923621000],
1571 [-0.001526000, 1.232253000, -0.923621000],
1572 [7.777173000, 0.000000000, 0.000000000],
1573 [6.569910000, 0.000000000, 0.000000000],
1574 [5.504022000, 0.000000000, 0.000000000],
1575 [8.840599000, 0.000000000, 0.000000000]]},
1577 'Formamide_dimer': {
1578 'description': "Complex, S22, S26, 2 h-bonds, double h-bond",
1579 'name': "Formamide_dimer",
1580 's26_number': "04",
1581 'interaction energy CC': -0.6990,
1582 'interaction energies s22x5': [-0.6132, -0.6917, -0.5811, -0.3512, -0.1522],
1583 'offset': 0.0073,
1584 'symbols': 'CONHHHCONHHH',
1585 'magmoms': None,
1586 'dimer atoms': [6, 6],
1587 # Optimisation level: MP2/cc-pVTZ
1588 'positions': [[-2.018649, 0.052883, 0.000000],
1589 [-1.452200, 1.143634, 0.000000],
1590 [-1.407770, -1.142484, 0.000000],
1591 [-1.964596, -1.977036, 0.000000],
1592 [-0.387244, -1.207782, 0.000000],
1593 [-3.117061, -0.013701, 0.000000],
1594 [2.018649, -0.052883, 0.000000],
1595 [1.452200, -1.143634, 0.000000],
1596 [1.407770, 1.142484, 0.000000],
1597 [1.964596, 1.977036, 0.000000],
1598 [0.387244, 1.207782, 0.000000],
1599 [3.117061, 0.013701, 0.000000]],
1600 'positions 0.9': [[-0.604120150, -1.070346233, 0.000000000],
1601 [0.000000000, 0.000000000, 0.000000000],
1602 [-0.035273679, -2.286277608, 0.000000000],
1603 [-0.620847527, -3.100915874, 0.000000000],
1604 [0.982356530, -2.387103713, 0.000000000],
1605 [-1.704185444, -1.098607493, 0.000000000],
1606 [3.242982655, -1.316757480, 0.000000000],
1607 [2.638862505, -2.387103713, 0.000000000],
1608 [2.674136184, -0.100826104, 0.000000000],
1609 [3.259710032, 0.713812161, 0.000000000],
1610 [1.656505975, 0.000000000, 0.000000000],
1611 [4.343047949, -1.288496220, 0.000000000]],
1612 'positions 1.0': [[-0.604120150000000, -1.070346233000000, 0.000000000000000],
1613 [0.000000000000000, 0.000000000000000, 0.000000000000000],
1614 [-0.035273679000000, -2.286277608000000, 0.000000000000000],
1615 [-0.620847527000000, -3.100915874000000, 0.000000000000000],
1616 [0.982356530000000, -2.387103713000000, 0.000000000000000],
1617 [-1.704185444000000, -1.098607493000000, 0.000000000000000],
1618 [3.427038874545455, -1.316757480000000, 0.000000000000000],
1619 [2.822918724545455, -2.387103713000000, 0.000000000000000],
1620 [2.858192403545455, -0.100826104000000, 0.000000000000000],
1621 [3.443766251545455, 0.713812161000000, 0.000000000000000],
1622 [1.840562194545454, 0.000000000000000, 0.000000000000000],
1623 [4.527104168545454, -1.288496220000000, 0.000000000000000]],
1624 'positions 1.2': [[-0.604120150, -1.070346233, 0.000000000],
1625 [0.000000000, 0.000000000, 0.000000000],
1626 [-0.035273679, -2.286277608, 0.000000000],
1627 [-0.620847527, -3.100915874, 0.000000000],
1628 [0.982356530, -2.387103713, 0.000000000],
1629 [-1.704185444, -1.098607493, 0.000000000],
1630 [3.795151314, -1.316757480, 0.000000000],
1631 [3.191031164, -2.387103713, 0.000000000],
1632 [3.226304843, -0.100826104, 0.000000000],
1633 [3.811878691, 0.713812161, 0.000000000],
1634 [2.208674634, 0.000000000, 0.000000000],
1635 [4.895216608, -1.288496220, 0.000000000]],
1636 'positions 1.5': [[-0.604120150, -1.070346233, 0.000000000],
1637 [0.000000000, 0.000000000, 0.000000000],
1638 [-0.035273679, -2.286277608, 0.000000000],
1639 [-0.620847527, -3.100915874, 0.000000000],
1640 [0.982356530, -2.387103713, 0.000000000],
1641 [-1.704185444, -1.098607493, 0.000000000],
1642 [4.347319973, -1.316757480, 0.000000000],
1643 [3.743199823, -2.387103713, 0.000000000],
1644 [3.778473502, -0.100826104, 0.000000000],
1645 [4.364047350, 0.713812161, 0.000000000],
1646 [2.760843293, 0.000000000, 0.000000000],
1647 [5.447385267, -1.288496220, 0.000000000]],
1648 'positions 2.0': [[-0.604120150, -1.070346233, 0.000000000],
1649 [0.000000000, 0.000000000, 0.000000000],
1650 [-0.035273679, -2.286277608, 0.000000000],
1651 [-0.620847527, -3.100915874, 0.000000000],
1652 [0.982356530, -2.387103713, 0.000000000],
1653 [-1.704185444, -1.098607493, 0.000000000],
1654 [5.267601070, -1.316757480, 0.000000000],
1655 [4.663480920, -2.387103713, 0.000000000],
1656 [4.698754599, -0.100826104, 0.000000000],
1657 [5.284328447, 0.713812161, 0.000000000],
1658 [3.681124390, 0.000000000, 0.000000000],
1659 [6.367666364, -1.288496220, 0.000000000]]},
1661 'Formic_acid_dimer': {
1662 'description': "Complex, S22, S26, 2 h-bonds, double h-bond",
1663 'name': "Formic_acid_dimer",
1664 's26_number': "03",
1665 'interaction energy CC': -0.8152,
1666 'interaction energies s22x5': [-0.7086, -0.8061, -0.6773, -0.4007, -0.1574],
1667 'offset': 0.0091,
1668 'symbols': 'COOHHCOOHH',
1669 'magmoms': None,
1670 'dimer atoms': [5, 5],
1671 # Optimisation level: CCSD(T)/cc-pVTZ
1672 'positions': [[-1.888896, -0.179692, 0.000000],
1673 [-1.493280, 1.073689, 0.000000],
1674 [-1.170435, -1.166590, 0.000000],
1675 [-2.979488, -0.258829, 0.000000],
1676 [-0.498833, 1.107195, 0.000000],
1677 [1.888896, 0.179692, 0.000000],
1678 [1.493280, -1.073689, 0.000000],
1679 [1.170435, 1.166590, 0.000000],
1680 [2.979488, 0.258829, 0.000000],
1681 [0.498833, -1.107195, 0.000000]],
1682 'positions 0.9': [[-1.434944263, -1.236643950, 0.000000000],
1683 [-0.995009531, 0.001876693, 0.000000000],
1684 [-0.752030700, -2.248465543, 0.000000000],
1685 [-2.527660580, -1.276950582, 0.000000000],
1686 [0.000000000, 0.000000000, 0.000000000],
1687 [2.186205474, -1.011821594, 0.000000000],
1688 [1.746270742, -2.250342236, 0.000000000],
1689 [1.503291911, 0.000000000, 0.000000000],
1690 [3.278921791, -0.971514961, 0.000000000],
1691 [0.751261211, -2.248465543, 0.000000000]],
1692 'positions 1.0': [[-1.434944263000000, -1.236643950000000, 0.000000000000000],
1693 [-0.995009531000000, 0.001876693000000, 0.000000000000000],
1694 [-0.752030700000000, -2.248465543000000, 0.000000000000000],
1695 [-2.527660580000000, -1.276950582000000, 0.000000000000000],
1696 [0.000000000000000, 0.000000000000000, 0.000000000000000],
1697 [2.353237908636364, -1.011821594000000, 0.000000000000000],
1698 [1.913303176636364, -2.250342236000000, 0.000000000000000],
1699 [1.670324345636364, 0.000000000000000, 0.000000000000000],
1700 [3.445954225636364, -0.971514961000000, 0.000000000000000],
1701 [0.918293645636364, -2.248465543000000, 0.000000000000000]],
1702 'positions 1.2': [[-1.434944263, -1.236643950, 0.000000000],
1703 [-0.995009531, 0.001876693, 0.000000000],
1704 [-0.752030700, -2.248465543, 0.000000000],
1705 [-2.527660580, -1.276950582, 0.000000000],
1706 [0.000000000, 0.000000000, 0.000000000],
1707 [2.687302778, -1.011821594, 0.000000000],
1708 [2.247368046, -2.250342236, 0.000000000],
1709 [2.004389215, 0.000000000, 0.000000000],
1710 [3.780019095, -0.971514961, 0.000000000],
1711 [1.252358515, -2.248465543, 0.000000000]],
1712 'positions 1.5': [[-1.434944263, -1.236643950, 0.000000000],
1713 [-0.995009531, 0.001876693, 0.000000000],
1714 [-0.752030700, -2.248465543, 0.000000000],
1715 [-2.527660580, -1.276950582, 0.000000000],
1716 [0.000000000, 0.000000000, 0.000000000],
1717 [3.188400082, -1.011821594, 0.000000000],
1718 [2.748465350, -2.250342236, 0.000000000],
1719 [2.505486519, 0.000000000, 0.000000000],
1720 [4.281116399, -0.971514961, 0.000000000],
1721 [1.753455819, -2.248465543, 0.000000000]],
1722 'positions 2.0': [[-1.434944263, -1.236643950, 0.000000000],
1723 [-0.995009531, 0.001876693, 0.000000000],
1724 [-0.752030700, -2.248465543, 0.000000000],
1725 [-2.527660580, -1.276950582, 0.000000000],
1726 [0.000000000, 0.000000000, 0.000000000],
1727 [4.023562255, -1.011821594, 0.000000000],
1728 [3.583627523, -2.250342236, 0.000000000],
1729 [3.340648692, 0.000000000, 0.000000000],
1730 [5.116278572, -0.971514961, 0.000000000],
1731 [2.588617992, -2.248465543, 0.000000000]]},
1733 'Indole-benzene_complex_stack': {
1734 'description': "Complex, S22, S26, stack, dispersion bonded",
1735 'name': "Indole-benzene_complex_stack",
1736 's26_number': "14",
1737 'interaction energy CC': -0.1990,
1738 'interaction energies s22x5': [-0.0924, -0.2246, -0.1565, -0.0468, -0.0043],
1739 'offset': -0.0256,
1740 'symbols': 'CCCCCCHHHHHHHCCHCCHCNCCHCHHH',
1741 'magmoms': None,
1742 'dimer atoms': [12, 16],
1743 # Optimisation level: MP2/cc-pVTZ
1744 'positions': [[-0.0210742, 1.5318615, -1.3639345],
1745 [-1.2746794, 0.9741030, -1.6074097],
1746 [-1.3783055, -0.2256981, -2.3084154],
1747 [-0.2289426, -0.8664053, -2.7687944],
1748 [1.0247882, -0.3035171, -2.5312410],
1749 [1.1289996, 0.8966787, -1.8299830],
1750 [0.0600740, 2.4565627, -0.8093957],
1751 [-2.1651002, 1.4654521, -1.2405676],
1752 [-2.3509735, -0.6616122, -2.4926698],
1753 [-0.3103419, -1.7955762, -3.3172704],
1754 [1.9165847, -0.7940845, -2.8993942],
1755 [2.1000347, 1.3326757, -1.6400420],
1756 [-2.9417647, 0.8953834, 2.2239054],
1757 [-2.0220674, 0.4258540, 1.9013549],
1758 [-0.8149418, 1.0740453, 2.1066982],
1759 [-0.7851529, 2.0443812, 2.5856086],
1760 [0.3704286, 0.4492852, 1.6847458],
1761 [1.7508619, 0.8038935, 1.7194004],
1762 [2.1870108, 1.6998281, 2.1275903],
1763 [2.4451359, -0.2310742, 1.1353313],
1764 [1.5646462, -1.2137812, 0.7555384],
1765 [0.2861214, -0.8269486, 1.0618752],
1766 [-0.9284667, -1.4853121, 0.8606937],
1767 [-0.9729200, -2.4554847, 0.3834013],
1768 [-2.0792848, -0.8417668, 1.2876443],
1769 [-3.0389974, -1.3203846, 1.1468400],
1770 [1.8075741, -2.0366963, 0.2333038],
1771 [3.5028794, -0.3485344, 0.969523]],
1772 'positions 0.9': [[0.000000000, 0.000000000, 0.000000000],
1773 [-0.044485647, -1.177978626, 0.743160105],
1774 [-0.010824638, -2.411208517, 0.095333145],
1775 [0.064150773, -2.466933785, -1.295623602],
1776 [0.100950904, -1.287437054, -2.038959973],
1777 [0.067356799, -0.053500209, -1.391376263],
1778 [-0.013797739, 0.956881587, 0.503348328],
1779 [-0.091346970, -1.134458005, 1.822398921],
1780 [-0.039754009, -3.325680275, 0.672358669],
1781 [0.085389531, -3.424849020, -1.798373823],
1782 [0.146442780, -1.330172544, -3.119514770],
1783 [0.100852832, 0.862456237, -1.964945566],
1784 [2.717766027, -0.578056849, 3.494904751],
1785 [2.793508398, -0.571969873, 2.415753956],
1786 [2.753054336, 0.633650134, 1.734349558],
1787 [2.645935858, 1.567038531, 2.272036098],
1788 [2.855804852, 0.624347564, 0.333339655],
1789 [2.845637545, 1.633662034, -0.673499279],
1790 [2.762013625, 2.698030593, -0.533251753],
1791 [2.976224608, 0.992808148, -1.884517470],
1792 [3.081930238, -0.360086596, -1.675422891],
1793 [2.997750328, -0.624347564, -0.333339655],
1794 [3.046288127, -1.839842986, 0.351754941],
1795 [3.153106953, -2.780217935, -0.172940228],
1796 [2.941516868, -1.796211682, 1.733036170],
1797 [2.973148444, -2.718261443, 2.297634930],
1798 [3.103876306, -1.056446212, -2.398978775],
1799 [3.012441631, 1.398036276, -2.881807744]],
1800 'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000],
1801 [-0.044485647000000, -1.177978626000000, 0.743160105000000],
1802 [-0.010824638000000, -2.411208517000000, 0.095333145000000],
1803 [0.064150773000000, -2.466933785000000, -1.295623602000000],
1804 [0.100950904000000, -1.287437054000000, -2.038959973000000],
1805 [0.067356799000000, -0.053500209000000, -1.391376263000000],
1806 [-0.013797739000000, 0.956881587000000, 0.503348328000000],
1807 [-0.091346970000000, -1.134458005000000, 1.822398921000000],
1808 [-0.039754009000000, -3.325680275000000, 0.672358669000000],
1809 [0.085389531000000, -3.424849020000000, -1.798373823000000],
1810 [0.146442780000000, -1.330172544000000, -3.119514770000000],
1811 [0.100852832000000, 0.862456237000000, -1.964945566000000],
1812 [3.042963537000000, -0.578056849000000, 3.494904751000000],
1813 [3.118705908000000, -0.571969873000000, 2.415753956000000],
1814 [3.078251846000000, 0.633650134000000, 1.734349558000000],
1815 [2.971133368000000, 1.567038531000000, 2.272036098000000],
1816 [3.181002362000000, 0.624347564000000, 0.333339655000000],
1817 [3.170835055000000, 1.633662034000000, -0.673499279000000],
1818 [3.087211135000000, 2.698030593000000, -0.533251753000000],
1819 [3.301422118000000, 0.992808148000000, -1.884517470000000],
1820 [3.407127748000000, -0.360086596000000, -1.675422891000000],
1821 [3.322947838000000, -0.624347564000000, -0.333339655000000],
1822 [3.371485637000000, -1.839842986000000, 0.351754941000000],
1823 [3.478304463000000, -2.780217935000000, -0.172940228000000],
1824 [3.266714378000000, -1.796211682000000, 1.733036170000000],
1825 [3.298345954000000, -2.718261443000000, 2.297634930000000],
1826 [3.429073816000000, -1.056446212000000, -2.398978775000000],
1827 [3.337639141000000, 1.398036276000000, -2.881807744000000]],
1828 'positions 1.2': [[0.000000000, 0.000000000, 0.000000000],
1829 [-0.044485647, -1.177978626, 0.743160105],
1830 [-0.010824638, -2.411208517, 0.095333145],
1831 [0.064150773, -2.466933785, -1.295623602],
1832 [0.100950904, -1.287437054, -2.038959973],
1833 [0.067356799, -0.053500209, -1.391376263],
1834 [-0.013797739, 0.956881587, 0.503348328],
1835 [-0.091346970, -1.134458005, 1.822398921],
1836 [-0.039754009, -3.325680275, 0.672358669],
1837 [0.085389531, -3.424849020, -1.798373823],
1838 [0.146442780, -1.330172544, -3.119514770],
1839 [0.100852832, 0.862456237, -1.964945566],
1840 [3.693358557, -0.578056849, 3.494904751],
1841 [3.769100928, -0.571969873, 2.415753956],
1842 [3.728646866, 0.633650134, 1.734349558],
1843 [3.621528388, 1.567038531, 2.272036098],
1844 [3.831397382, 0.624347564, 0.333339655],
1845 [3.821230075, 1.633662034, -0.673499279],
1846 [3.737606155, 2.698030593, -0.533251753],
1847 [3.951817138, 0.992808148, -1.884517470],
1848 [4.057522768, -0.360086596, -1.675422891],
1849 [3.973342858, -0.624347564, -0.333339655],
1850 [4.021880657, -1.839842986, 0.351754941],
1851 [4.128699483, -2.780217935, -0.172940228],
1852 [3.917109398, -1.796211682, 1.733036170],
1853 [3.948740974, -2.718261443, 2.297634930],
1854 [4.079468836, -1.056446212, -2.398978775],
1855 [3.988034161, 1.398036276, -2.881807744]],
1856 'positions 1.5': [[0.000000000, 0.000000000, 0.000000000],
1857 [-0.044485647, -1.177978626, 0.743160105],
1858 [-0.010824638, -2.411208517, 0.095333145],
1859 [0.064150773, -2.466933785, -1.295623602],
1860 [0.100950904, -1.287437054, -2.038959973],
1861 [0.067356799, -0.053500209, -1.391376263],
1862 [-0.013797739, 0.956881587, 0.503348328],
1863 [-0.091346970, -1.134458005, 1.822398921],
1864 [-0.039754009, -3.325680275, 0.672358669],
1865 [0.085389531, -3.424849020, -1.798373823],
1866 [0.146442780, -1.330172544, -3.119514770],
1867 [0.100852832, 0.862456237, -1.964945566],
1868 [4.668951087, -0.578056849, 3.494904751],
1869 [4.744693458, -0.571969873, 2.415753956],
1870 [4.704239396, 0.633650134, 1.734349558],
1871 [4.597120918, 1.567038531, 2.272036098],
1872 [4.806989912, 0.624347564, 0.333339655],
1873 [4.796822605, 1.633662034, -0.673499279],
1874 [4.713198685, 2.698030593, -0.533251753],
1875 [4.927409668, 0.992808148, -1.884517470],
1876 [5.033115298, -0.360086596, -1.675422891],
1877 [4.948935388, -0.624347564, -0.333339655],
1878 [4.997473187, -1.839842986, 0.351754941],
1879 [5.104292013, -2.780217935, -0.172940228],
1880 [4.892701928, -1.796211682, 1.733036170],
1881 [4.924333504, -2.718261443, 2.297634930],
1882 [5.055061366, -1.056446212, -2.398978775],
1883 [4.963626691, 1.398036276, -2.881807744]],
1884 'positions 2.0': [[0.000000000, 0.000000000, 0.000000000],
1885 [-0.044485647, -1.177978626, 0.743160105],
1886 [-0.010824638, -2.411208517, 0.095333145],
1887 [0.064150773, -2.466933785, -1.295623602],
1888 [0.100950904, -1.287437054, -2.038959973],
1889 [0.067356799, -0.053500209, -1.391376263],
1890 [-0.013797739, 0.956881587, 0.503348328],
1891 [-0.091346970, -1.134458005, 1.822398921],
1892 [-0.039754009, -3.325680275, 0.672358669],
1893 [0.085389531, -3.424849020, -1.798373823],
1894 [0.146442780, -1.330172544, -3.119514770],
1895 [0.100852832, 0.862456237, -1.964945566],
1896 [6.294938637, -0.578056849, 3.494904751],
1897 [6.370681008, -0.571969873, 2.415753956],
1898 [6.330226946, 0.633650134, 1.734349558],
1899 [6.223108468, 1.567038531, 2.272036098],
1900 [6.432977462, 0.624347564, 0.333339655],
1901 [6.422810155, 1.633662034, -0.673499279],
1902 [6.339186235, 2.698030593, -0.533251753],
1903 [6.553397218, 0.992808148, -1.884517470],
1904 [6.659102848, -0.360086596, -1.675422891],
1905 [6.574922938, -0.624347564, -0.333339655],
1906 [6.623460737, -1.839842986, 0.351754941],
1907 [6.730279563, -2.780217935, -0.172940228],
1908 [6.518689478, -1.796211682, 1.733036170],
1909 [6.550321054, -2.718261443, 2.297634930],
1910 [6.681048916, -1.056446212, -2.398978775],
1911 [6.589614241, 1.398036276, -2.881807744]]},
1913 'Indole-benzene_T-shape_complex': {
1914 'description': "Complex, S22, S26",
1915 'name': "Indole-benzene_T-shape_complex",
1916 's26_number': "21",
1917 'interaction energy CC': -0.2437,
1918 'interaction energies s22x5': [-0.2164, -0.2489, -0.2116, -0.1214, -0.0477],
1919 'offset': -0.0052,
1920 'symbols': 'CCCCCCHHHHHHHNCCCCCCCCHHHHHH',
1921 'magmoms': None,
1922 'dimer atoms': [12, 16],
1923 # Optimisation level: MP2/cc-pVTZ
1924 'positions': [[2.5118997, 1.6250148, 0.0000000],
1925 [2.7130094, 0.9578537, -1.2082918],
1926 [3.1177821, -0.3767436, -1.2083647],
1927 [3.3213848, -1.0437307, 0.0000000],
1928 [3.1177821, -0.3767436, 1.2083647],
1929 [2.7130094, 0.9578537, 1.2082918],
1930 [2.2024038, 2.6611358, 0.0000000],
1931 [2.5511760, 1.4736908, -2.1445900],
1932 [3.2702999, -0.8951406, -2.1448379],
1933 [3.6368139, -2.0781521, 0.0000000],
1934 [3.2702999, -0.8951406, 2.1448379],
1935 [2.5511760, 1.4736908, 2.1445900],
1936 [0.8065245, -0.4358866, 0.0000000],
1937 [-0.1442408, -0.7686927, 0.0000000],
1938 [-0.5161122, -2.0893220, 0.0000000],
1939 [-1.8898755, -2.1814495, 0.0000000],
1940 [-2.3932317, -0.8470830, 0.0000000],
1941 [-1.2640653, 0.0195887, 0.0000000],
1942 [-1.3896004, 1.4117668, 0.0000000],
1943 [-2.6726501, 1.9366450, 0.0000000],
1944 [-3.8054511, 1.0974790, 0.0000000],
1945 [-3.6798167, -0.2817209, 0.0000000],
1946 [0.2310024, -2.8653173, 0.0000000],
1947 [-2.4585759, -3.0956052, 0.0000000],
1948 [-0.5188733, 2.0539520, 0.0000000],
1949 [-2.8077570, 3.0097859, 0.0000000],
1950 [-4.7905991, 1.5439372, 0.0000000],
1951 [-4.5580187, -0.9142916, 0.0000000]],
1952 'positions 0.9': [[-0.052652077, -1.393225783, 0.000000000],
1953 [-0.025543347, -0.696940104, -1.208292000],
1954 [0.026348254, 0.696724226, -1.208365000],
1955 [0.051042263, 1.393657541, 0.000000000],
1956 [0.026348254, 0.696724226, 1.208365000],
1957 [-0.025543347, -0.696940104, 1.208292000],
1958 [-0.097430661, -2.473655966, 0.000000000],
1959 [-0.040509756, -1.237360068, -2.144590000],
1960 [0.050955575, 1.236531293, -2.144838000],
1961 [0.089657645, 2.474412421, 0.000000000],
1962 [0.050955575, 1.236531293, 2.144838000],
1963 [-0.040509756, -1.237360068, 2.144590000],
1964 [2.007797424, 0.000000000, 0.000000000],
1965 [3.015114828, 0.005056388, 0.000000000],
1966 [3.796769012, 1.132604937, 0.000000000],
1967 [5.125653739, 0.772354616, 0.000000000],
1968 [5.167047225, -0.653193161, 0.000000000],
1969 [3.817202589, -1.104920876, 0.000000000],
1970 [3.482542920, -2.462094972, 0.000000000],
1971 [4.524735226, -3.376178892, 0.000000000],
1972 [5.869058665, -2.951641292, 0.000000000],
1973 [6.199398544, -1.606705567, 0.000000000],
1974 [3.343074787, 2.109594763, 0.000000000],
1975 [5.961043541, 1.451489921, 0.000000000],
1976 [2.450153978, -2.785730808, 0.000000000],
1977 [4.303017780, -4.434822780, 0.000000000],
1978 [6.655123584, -3.694570139, 0.000000000],
1979 [7.235724321, -1.294593877, 0.000000000]],
1980 'positions 1.0': [[-0.052652077000000, -1.393225783000000, 0.000000000000000],
1981 [-0.025543347000000, -0.696940104000000, -1.208292000000000],
1982 [0.026348254000000, 0.696724226000000, -1.208365000000000],
1983 [0.051042263000000, 1.393657541000000, 0.000000000000000],
1984 [0.026348254000000, 0.696724226000000, 1.208365000000000],
1985 [-0.025543347000000, -0.696940104000000, 1.208292000000000],
1986 [-0.097430661000000, -2.473655966000000, 0.000000000000000],
1987 [-0.040509756000000, -1.237360068000000, -2.144590000000000],
1988 [0.050955575000000, 1.236531293000000, -2.144838000000000],
1989 [0.089657645000000, 2.474412421000000, 0.000000000000000],
1990 [0.050955575000000, 1.236531293000000, 2.144838000000000],
1991 [-0.040509756000000, -1.237360068000000, 2.144590000000000],
1992 [2.230886026727273, 0.000000000000000, 0.000000000000000],
1993 [3.238203430727273, 0.005056388000000, 0.000000000000000],
1994 [4.019857614727273, 1.132604937000000, 0.000000000000000],
1995 [5.348742341727273, 0.772354616000000, 0.000000000000000],
1996 [5.390135827727273, -0.653193161000000, 0.000000000000000],
1997 [4.040291191727273, -1.104920876000000, 0.000000000000000],
1998 [3.705631522727273, -2.462094972000000, 0.000000000000000],
1999 [4.747823828727273, -3.376178892000000, 0.000000000000000],
2000 [6.092147267727273, -2.951641292000000, 0.000000000000000],
2001 [6.422487146727273, -1.606705567000000, 0.000000000000000],
2002 [3.566163389727273, 2.109594763000000, 0.000000000000000],
2003 [6.184132143727273, 1.451489921000000, 0.000000000000000],
2004 [2.673242580727273, -2.785730808000000, 0.000000000000000],
2005 [4.526106382727273, -4.434822780000000, 0.000000000000000],
2006 [6.878212186727272, -3.694570139000000, 0.000000000000000],
2007 [7.458812923727273, -1.294593877000000, 0.000000000000000]],
2008 'positions 1.2': [[-0.052652077, -1.393225783, 0.000000000],
2009 [-0.025543347, -0.696940104, -1.208292000],
2010 [0.026348254, 0.696724226, -1.208365000],
2011 [0.051042263, 1.393657541, 0.000000000],
2012 [0.026348254, 0.696724226, 1.208365000],
2013 [-0.025543347, -0.696940104, 1.208292000],
2014 [-0.097430661, -2.473655966, 0.000000000],
2015 [-0.040509756, -1.237360068, -2.144590000],
2016 [0.050955575, 1.236531293, -2.144838000],
2017 [0.089657645, 2.474412421, 0.000000000],
2018 [0.050955575, 1.236531293, 2.144838000],
2019 [-0.040509756, -1.237360068, 2.144590000],
2020 [2.677063232, 0.000000000, 0.000000000],
2021 [3.684380636, 0.005056388, 0.000000000],
2022 [4.466034820, 1.132604937, 0.000000000],
2023 [5.794919547, 0.772354616, 0.000000000],
2024 [5.836313033, -0.653193161, 0.000000000],
2025 [4.486468397, -1.104920876, 0.000000000],
2026 [4.151808728, -2.462094972, 0.000000000],
2027 [5.194001034, -3.376178892, 0.000000000],
2028 [6.538324473, -2.951641292, 0.000000000],
2029 [6.868664352, -1.606705567, 0.000000000],
2030 [4.012340595, 2.109594763, 0.000000000],
2031 [6.630309349, 1.451489921, 0.000000000],
2032 [3.119419786, -2.785730808, 0.000000000],
2033 [4.972283588, -4.434822780, 0.000000000],
2034 [7.324389392, -3.694570139, 0.000000000],
2035 [7.904990129, -1.294593877, 0.000000000]],
2036 'positions 1.5': [[-0.052652077, -1.393225783, 0.000000000],
2037 [-0.025543347, -0.696940104, -1.208292000],
2038 [0.026348254, 0.696724226, -1.208365000],
2039 [0.051042263, 1.393657541, 0.000000000],
2040 [0.026348254, 0.696724226, 1.208365000],
2041 [-0.025543347, -0.696940104, 1.208292000],
2042 [-0.097430661, -2.473655966, 0.000000000],
2043 [-0.040509756, -1.237360068, -2.144590000],
2044 [0.050955575, 1.236531293, -2.144838000],
2045 [0.089657645, 2.474412421, 0.000000000],
2046 [0.050955575, 1.236531293, 2.144838000],
2047 [-0.040509756, -1.237360068, 2.144590000],
2048 [3.346329040, 0.000000000, 0.000000000],
2049 [4.353646444, 0.005056388, 0.000000000],
2050 [5.135300628, 1.132604937, 0.000000000],
2051 [6.464185355, 0.772354616, 0.000000000],
2052 [6.505578841, -0.653193161, 0.000000000],
2053 [5.155734205, -1.104920876, 0.000000000],
2054 [4.821074536, -2.462094972, 0.000000000],
2055 [5.863266842, -3.376178892, 0.000000000],
2056 [7.207590281, -2.951641292, 0.000000000],
2057 [7.537930160, -1.606705567, 0.000000000],
2058 [4.681606403, 2.109594763, 0.000000000],
2059 [7.299575157, 1.451489921, 0.000000000],
2060 [3.788685594, -2.785730808, 0.000000000],
2061 [5.641549396, -4.434822780, 0.000000000],
2062 [7.993655200, -3.694570139, 0.000000000],
2063 [8.574255937, -1.294593877, 0.000000000]],
2064 'positions 2.0': [[-0.052652077, -1.393225783, 0.000000000],
2065 [-0.025543347, -0.696940104, -1.208292000],
2066 [0.026348254, 0.696724226, -1.208365000],
2067 [0.051042263, 1.393657541, 0.000000000],
2068 [0.026348254, 0.696724226, 1.208365000],
2069 [-0.025543347, -0.696940104, 1.208292000],
2070 [-0.097430661, -2.473655966, 0.000000000],
2071 [-0.040509756, -1.237360068, -2.144590000],
2072 [0.050955575, 1.236531293, -2.144838000],
2073 [0.089657645, 2.474412421, 0.000000000],
2074 [0.050955575, 1.236531293, 2.144838000],
2075 [-0.040509756, -1.237360068, 2.144590000],
2076 [4.461772054, 0.000000000, 0.000000000],
2077 [5.469089458, 0.005056388, 0.000000000],
2078 [6.250743642, 1.132604937, 0.000000000],
2079 [7.579628369, 0.772354616, 0.000000000],
2080 [7.621021855, -0.653193161, 0.000000000],
2081 [6.271177219, -1.104920876, 0.000000000],
2082 [5.936517550, -2.462094972, 0.000000000],
2083 [6.978709856, -3.376178892, 0.000000000],
2084 [8.323033295, -2.951641292, 0.000000000],
2085 [8.653373174, -1.606705567, 0.000000000],
2086 [5.797049417, 2.109594763, 0.000000000],
2087 [8.415018171, 1.451489921, 0.000000000],
2088 [4.904128608, -2.785730808, 0.000000000],
2089 [6.756992410, -4.434822780, 0.000000000],
2090 [9.109098214, -3.694570139, 0.000000000],
2091 [9.689698951, -1.294593877, 0.000000000]]},
2093 'Methane_dimer': {
2094 'description': "Complex, S22, S26, dispersion bonded",
2095 'name': "Methane_dimer",
2096 's26_number': "08",
2097 'interaction energy CC': -0.0230,
2098 'interaction energies s22x5': [-0.0147, -0.0230, -0.0108, -0.0026, -0.0004],
2099 'offset': 0.0000,
2100 'symbols': 'CHHHHCHHHH',
2101 'magmoms': None,
2102 'dimer atoms': [5, 5],
2103 # Optimisation level: CCSD(T)/cc-pVTZ
2104 'positions': [[0.000000, -0.000140, 1.859161],
2105 [-0.888551, 0.513060, 1.494685],
2106 [0.888551, 0.513060, 1.494685],
2107 [0.000000, -1.026339, 1.494868],
2108 [0.000000, 0.000089, 2.948284],
2109 [0.000000, 0.000140, -1.859161],
2110 [0.000000, -0.000089, -2.948284],
2111 [-0.888551, -0.513060, -1.494685],
2112 [0.888551, -0.513060, -1.494685],
2113 [0.000000, 1.026339, -1.494868]],
2114 'positions 0.9': [[0.000000000, 0.000000000, 0.000000000],
2115 [0.364514644, 0.513239461, -0.888512354],
2116 [0.364514644, 0.513105641, 0.888589641],
2117 [0.364215723, -1.026226426, -0.000077278],
2118 [-1.089122980, 0.000311014, 0.000000023],
2119 [3.346489810, 0.000000000, 0.000000000],
2120 [4.435612789, -0.000311014, -0.000000023],
2121 [2.981975165, -0.513105641, -0.888589641],
2122 [2.981975165, -0.513239461, 0.888512354],
2123 [2.982274086, 1.026226426, 0.000077278]],
2124 'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000],
2125 [0.364514644000000, 0.513239461000000, -0.888512354000000],
2126 [0.364514644000000, 0.513105641000000, 0.888589641000000],
2127 [0.364215723000000, -1.026226426000000, -0.000077278000000],
2128 [-1.089122980000000, 0.000311014000000, 0.000000023000000],
2129 [3.718322011090909, 0.000000000000000, 0.000000000000000],
2130 [4.807444990090909, -0.000311014000000, -0.000000023000000],
2131 [3.353807366090909, -0.513105641000000, -0.888589641000000],
2132 [3.353807366090909, -0.513239461000000, 0.888512354000000],
2133 [3.354106287090909, 1.026226426000000, 0.000077278000000]],
2134 'positions 1.2': [[0.000000000, 0.000000000, 0.000000000],
2135 [0.364514644, 0.513239461, -0.888512354],
2136 [0.364514644, 0.513105641, 0.888589641],
2137 [0.364215723, -1.026226426, -0.000077278],
2138 [-1.089122980, 0.000311014, 0.000000023],
2139 [4.461986413, 0.000000000, 0.000000000],
2140 [5.551109392, -0.000311014, -0.000000023],
2141 [4.097471768, -0.513105641, -0.888589641],
2142 [4.097471768, -0.513239461, 0.888512354],
2143 [4.097770689, 1.026226426, 0.000077278]],
2144 'positions 1.5': [[0.000000000, 0.000000000, 0.000000000],
2145 [0.364514644, 0.513239461, -0.888512354],
2146 [0.364514644, 0.513105641, 0.888589641],
2147 [0.364215723, -1.026226426, -0.000077278],
2148 [-1.089122980, 0.000311014, 0.000000023],
2149 [5.577483016, 0.000000000, 0.000000000],
2150 [6.666605995, -0.000311014, -0.000000023],
2151 [5.212968371, -0.513105641, -0.888589641],
2152 [5.212968371, -0.513239461, 0.888512354],
2153 [5.213267292, 1.026226426, 0.000077278]],
2154 'positions 2.0': [[0.000000000, 0.000000000, 0.000000000],
2155 [0.364514644, 0.513239461, -0.888512354],
2156 [0.364514644, 0.513105641, 0.888589641],
2157 [0.364215723, -1.026226426, -0.000077278],
2158 [-1.089122980, 0.000311014, 0.000000023],
2159 [7.436644022, 0.000000000, 0.000000000],
2160 [8.525767001, -0.000311014, -0.000000023],
2161 [7.072129377, -0.513105641, -0.888589641],
2162 [7.072129377, -0.513239461, 0.888512354],
2163 [7.072428298, 1.026226426, 0.000077278]]},
2165 'Phenol_dimer': {
2166 'description': "Complex, S22, S26",
2167 'name': "Phenol_dimer",
2168 's26_number': "22",
2169 'interaction energy CC': -0.3075,
2170 'interaction energies s22x5': [-0.2784, -0.3057, -0.2511, -0.1479, -0.0598],
2171 'offset': 0.0018,
2172 'symbols': 'COHCCCCCHHHHHOCHCCCCCHHHHH',
2173 'magmoms': None,
2174 'dimer atoms': [13, 13],
2175 # Optimisation level: MP2/cc-pVTZ
2176 'positions': [[-2.0071056, 0.7638459, -0.1083509],
2177 [-1.3885044, 1.9298523, -0.4431206],
2178 [-0.5238121, 1.9646519, -0.0064609],
2179 [-1.4630807, -0.1519120, 0.7949930],
2180 [-2.1475789, -1.3295094, 1.0883677],
2181 [-3.3743208, -1.6031427, 0.4895864],
2182 [-3.9143727, -0.6838545, -0.4091028],
2183 [-3.2370496, 0.4929609, -0.7096126],
2184 [-0.5106510, 0.0566569, 1.2642563],
2185 [-1.7151135, -2.0321452, 1.7878417],
2186 [-3.9024664, -2.5173865, 0.7197947],
2187 [-4.8670730, -0.8822939, -0.8811319],
2188 [-3.6431662, 1.2134345, -1.4057590],
2189 [1.3531168, 1.9382724, 0.4723133],
2190 [2.0369747, 0.7865043, 0.1495491],
2191 [1.7842846, 2.3487495, 1.2297110],
2192 [1.5904026, 0.0696860, -0.9574153],
2193 [2.2417367, -1.1069765, -1.3128110],
2194 [3.3315674, -1.5665603, -0.5748636],
2195 [3.7696838, -0.8396901, 0.5286439],
2196 [3.1224836, 0.3383498, 0.8960491],
2197 [0.7445512, 0.4367983, -1.5218583],
2198 [1.8921463, -1.6649726, -2.1701843],
2199 [3.8330227, -2.4811537, -0.8566666],
2200 [4.6137632, -1.1850101, 1.1092635],
2201 [3.4598854, 0.9030376, 1.7569489]],
2202 'positions 0.9': [[-1.445967355, -1.221065858, 0.265808750],
2203 [-0.945229913, -0.047318091, -0.209467563],
2204 [0.000000000, 0.000000000, 0.000000000],
2205 [-0.683142700, -2.127785201, 1.005109011],
2206 [-1.257798399, -3.314090975, 1.456540663],
2207 [-2.590627730, -3.605427919, 1.179051667],
2208 [-3.348500619, -2.695116849, 0.443286115],
2209 [-2.782549405, -1.509701903, -0.013287247],
2210 [0.352786431, -1.905463972, 1.224781047],
2211 [-0.656349187, -4.009576034, 2.026231320],
2212 [-3.032993188, -4.526384329, 1.531085059],
2213 [-4.385512900, -2.907317436, 0.221017935],
2214 [-3.357888956, -0.796017014, -0.586234960],
2215 [1.743489077, 0.000000000, 0.000000000],
2216 [2.341981491, -1.142898789, -0.483732445],
2217 [2.342838533, 0.417604441, 0.628041164],
2218 [1.645485086, -1.867622674, -1.447211527],
2219 [2.204739700, -3.035912794, -1.954567993],
2220 [3.449296078, -3.479350313, -1.509647408],
2221 [4.136609561, -2.744696418, -0.547410307],
2222 [3.584309534, -1.574952605, -0.029436748],
2223 [0.681454799, -1.513028491, -1.784467064],
2224 [1.661729182, -3.600082357, -2.699896207],
2225 [3.877956013, -4.387511286, -1.908204233],
2226 [5.102623102, -3.077497147, -0.194005162],
2227 [4.116289930, -1.004251641, 0.722333197]],
2228 'positions 1.0': [[-1.445967355000000, -1.221065858000000, 0.265808750000000],
2229 [-0.945229913000000, -0.047318091000000, -0.209467563000000],
2230 [0.000000000000000, 0.000000000000000, 0.000000000000000],
2231 [-0.683142700000000, -2.127785201000000, 1.005109011000000],
2232 [-1.257798399000000, -3.314090975000000, 1.456540663000000],
2233 [-2.590627730000000, -3.605427919000000, 1.179051667000000],
2234 [-3.348500619000000, -2.695116849000000, 0.443286115000000],
2235 [-2.782549405000000, -1.509701903000000, -0.013287247000000],
2236 [0.352786431000000, -1.905463972000000, 1.224781047000000],
2237 [-0.656349187000000, -4.009576034000000, 2.026231320000000],
2238 [-3.032993188000000, -4.526384329000000, 1.531085059000000],
2239 [-4.385512900000000, -2.907317436000000, 0.221017935000000],
2240 [-3.357888956000000, -0.796017014000000, -0.586234960000000],
2241 [1.937210085636364, 0.000000000000000, 0.000000000000000],
2242 [2.535702499636364, -1.142898789000000, -0.483732445000000],
2243 [2.536559541636364, 0.417604441000000, 0.628041164000000],
2244 [1.839206094636364, -1.867622674000000, -1.447211527000000],
2245 [2.398460708636364, -3.035912794000000, -1.954567993000000],
2246 [3.643017086636364, -3.479350313000000, -1.509647408000000],
2247 [4.330330569636364, -2.744696418000000, -0.547410307000000],
2248 [3.778030542636364, -1.574952605000000, -0.029436748000000],
2249 [0.875175807636364, -1.513028491000000, -1.784467064000000],
2250 [1.855450190636364, -3.600082357000000, -2.699896207000000],
2251 [4.071677021636363, -4.387511286000000, -1.908204233000000],
2252 [5.296344110636364, -3.077497147000000, -0.194005162000000],
2253 [4.310010938636363, -1.004251641000000, 0.722333197000000]],
2254 'positions 1.2': [[-1.445967355, -1.221065858, 0.265808750],
2255 [-0.945229913, -0.047318091, -0.209467563],
2256 [0.000000000, 0.000000000, 0.000000000],
2257 [-0.683142700, -2.127785201, 1.005109011],
2258 [-1.257798399, -3.314090975, 1.456540663],
2259 [-2.590627730, -3.605427919, 1.179051667],
2260 [-3.348500619, -2.695116849, 0.443286115],
2261 [-2.782549405, -1.509701903, -0.013287247],
2262 [0.352786431, -1.905463972, 1.224781047],
2263 [-0.656349187, -4.009576034, 2.026231320],
2264 [-3.032993188, -4.526384329, 1.531085059],
2265 [-4.385512900, -2.907317436, 0.221017935],
2266 [-3.357888956, -0.796017014, -0.586234960],
2267 [2.324652103, 0.000000000, 0.000000000],
2268 [2.923144517, -1.142898789, -0.483732445],
2269 [2.924001559, 0.417604441, 0.628041164],
2270 [2.226648112, -1.867622674, -1.447211527],
2271 [2.785902726, -3.035912794, -1.954567993],
2272 [4.030459104, -3.479350313, -1.509647408],
2273 [4.717772587, -2.744696418, -0.547410307],
2274 [4.165472560, -1.574952605, -0.029436748],
2275 [1.262617825, -1.513028491, -1.784467064],
2276 [2.242892208, -3.600082357, -2.699896207],
2277 [4.459119039, -4.387511286, -1.908204233],
2278 [5.683786128, -3.077497147, -0.194005162],
2279 [4.697452956, -1.004251641, 0.722333197]],
2280 'positions 1.5': [[-1.445967355, -1.221065858, 0.265808750],
2281 [-0.945229913, -0.047318091, -0.209467563],
2282 [0.000000000, 0.000000000, 0.000000000],
2283 [-0.683142700, -2.127785201, 1.005109011],
2284 [-1.257798399, -3.314090975, 1.456540663],
2285 [-2.590627730, -3.605427919, 1.179051667],
2286 [-3.348500619, -2.695116849, 0.443286115],
2287 [-2.782549405, -1.509701903, -0.013287247],
2288 [0.352786431, -1.905463972, 1.224781047],
2289 [-0.656349187, -4.009576034, 2.026231320],
2290 [-3.032993188, -4.526384329, 1.531085059],
2291 [-4.385512900, -2.907317436, 0.221017935],
2292 [-3.357888956, -0.796017014, -0.586234960],
2293 [2.905815129, 0.000000000, 0.000000000],
2294 [3.504307543, -1.142898789, -0.483732445],
2295 [3.505164585, 0.417604441, 0.628041164],
2296 [2.807811138, -1.867622674, -1.447211527],
2297 [3.367065752, -3.035912794, -1.954567993],
2298 [4.611622130, -3.479350313, -1.509647408],
2299 [5.298935613, -2.744696418, -0.547410307],
2300 [4.746635586, -1.574952605, -0.029436748],
2301 [1.843780851, -1.513028491, -1.784467064],
2302 [2.824055234, -3.600082357, -2.699896207],
2303 [5.040282065, -4.387511286, -1.908204233],
2304 [6.264949154, -3.077497147, -0.194005162],
2305 [5.278615982, -1.004251641, 0.722333197]],
2306 'positions 2.0': [[-1.445967355, -1.221065858, 0.265808750],
2307 [-0.945229913, -0.047318091, -0.209467563],
2308 [0.000000000, 0.000000000, 0.000000000],
2309 [-0.683142700, -2.127785201, 1.005109011],
2310 [-1.257798399, -3.314090975, 1.456540663],
2311 [-2.590627730, -3.605427919, 1.179051667],
2312 [-3.348500619, -2.695116849, 0.443286115],
2313 [-2.782549405, -1.509701903, -0.013287247],
2314 [0.352786431, -1.905463972, 1.224781047],
2315 [-0.656349187, -4.009576034, 2.026231320],
2316 [-3.032993188, -4.526384329, 1.531085059],
2317 [-4.385512900, -2.907317436, 0.221017935],
2318 [-3.357888956, -0.796017014, -0.586234960],
2319 [3.874420172, 0.000000000, 0.000000000],
2320 [4.472912586, -1.142898789, -0.483732445],
2321 [4.473769628, 0.417604441, 0.628041164],
2322 [3.776416181, -1.867622674, -1.447211527],
2323 [4.335670795, -3.035912794, -1.954567993],
2324 [5.580227173, -3.479350313, -1.509647408],
2325 [6.267540656, -2.744696418, -0.547410307],
2326 [5.715240629, -1.574952605, -0.029436748],
2327 [2.812385894, -1.513028491, -1.784467064],
2328 [3.792660277, -3.600082357, -2.699896207],
2329 [6.008887108, -4.387511286, -1.908204233],
2330 [7.233554197, -3.077497147, -0.194005162],
2331 [6.247221025, -1.004251641, 0.722333197]]},
2333 'Pyrazine_dimer': {
2334 'description': "Complex, S22, S26, dispersion bonded",
2335 'name': "Pyrazine_dimer",
2336 's26_number': "12",
2337 'interaction energy CC': -0.1821,
2338 'interaction energies s22x5': [-0.0733, -0.1956, -0.1310, -0.0425, -0.0082],
2339 'offset': -0.0135,
2340 'symbols': 'CCNCCNHHHHCCNCCNHHHH',
2341 'magmoms': None,
2342 'dimer atoms': [10, 10],
2343 # Optimisation level: MP2/cc-pVTZ
2344 'positions': [[-1.2471894, -1.1718212, -0.6961388],
2345 [-1.2471894, -1.1718212, 0.6961388],
2346 [-0.2589510, -1.7235771, 1.4144796],
2347 [0.7315327, -2.2652221, 0.6967288],
2348 [0.7315327, -2.2652221, -0.6967288],
2349 [-0.2589510, -1.7235771, -1.4144796],
2350 [-2.0634363, -0.7223199, -1.2472797],
2351 [-2.0634363, -0.7223199, 1.2472797],
2352 [1.5488004, -2.7128282, 1.2475604],
2353 [1.5488004, -2.7128282, -1.2475604],
2354 [-0.3380031, 2.0800608, 1.1300452],
2355 [0.8540254, 1.3593471, 1.1306308],
2356 [1.4701787, 0.9907598, 0.0000000],
2357 [0.8540254, 1.3593471, -1.1306308],
2358 [-0.3380031, 2.0800608, -1.1300452],
2359 [-0.9523059, 2.4528836, 0.0000000],
2360 [-0.8103758, 2.3643033, 2.0618643],
2361 [1.3208583, 1.0670610, 2.0623986],
2362 [1.3208583, 1.0670610, -2.0623986],
2363 [-0.8103758, 2.3643033, -2.0618643]],
2364 'positions 0.9': [[0.395653045, 1.059432142, -0.696139000],
2365 [0.395653045, 1.059432142, 0.696139000],
2366 [-0.003263357, 0.000227377, 1.414480000],
2367 [-0.391847355, -1.059697307, 0.696729000],
2368 [-0.391847355, -1.059697307, -0.696729000],
2369 [-0.003263357, 0.000227377, -1.414480000],
2370 [0.718983381, 1.933370245, -1.247280000],
2371 [0.718983381, 1.933370245, 1.247280000],
2372 [-0.713152254, -1.934362753, 1.247560000],
2373 [-0.713152254, -1.934362753, -1.247560000],
2374 [3.398538200, 0.643131999, 1.130045000],
2375 [2.862793235, -0.642689433, 1.130631000],
2376 [2.589772167, -1.306738847, 0.000000000],
2377 [2.862793235, -0.642689433, -1.130631000],
2378 [3.398538200, 0.643131999, -1.130045000],
2379 [3.676023139, 1.305979850, 0.000000000],
2380 [3.609496345, 1.152471205, 2.061864000],
2381 [2.643057716, -1.147744338, 2.062399000],
2382 [2.643057716, -1.147744338, -2.062399000],
2383 [3.609496345, 1.152471205, -2.061864000]],
2384 'positions 1.0': [[0.395653045000000, 1.059432142000000, -0.696139000000000],
2385 [0.395653045000000, 1.059432142000000, 0.696139000000000],
2386 [-0.003263357000000, 0.000227377000000, 1.414480000000000],
2387 [-0.391847355000000, -1.059697307000000, 0.696729000000000],
2388 [-0.391847355000000, -1.059697307000000, -0.696729000000000],
2389 [-0.003263357000000, 0.000227377000000, -1.414480000000000],
2390 [0.718983381000000, 1.933370245000000, -1.247280000000000],
2391 [0.718983381000000, 1.933370245000000, 1.247280000000000],
2392 [-0.713152254000000, -1.934362753000000, 1.247560000000000],
2393 [-0.713152254000000, -1.934362753000000, -1.247560000000000],
2394 [3.746481288363636, 0.643131999000000, 1.130045000000000],
2395 [3.210736323363636, -0.642689433000000, 1.130631000000000],
2396 [2.937715255363636, -1.306738847000000, 0.000000000000000],
2397 [3.210736323363636, -0.642689433000000, -1.130631000000000],
2398 [3.746481288363636, 0.643131999000000, -1.130045000000000],
2399 [4.023966227363637, 1.305979850000000, 0.000000000000000],
2400 [3.957439433363636, 1.152471205000000, 2.061864000000000],
2401 [2.991000804363636, -1.147744338000000, 2.062399000000000],
2402 [2.991000804363636, -1.147744338000000, -2.062399000000000],
2403 [3.957439433363636, 1.152471205000000, -2.061864000000000]],
2404 'positions 1.2': [[0.395653045, 1.059432142, -0.696139000],
2405 [0.395653045, 1.059432142, 0.696139000],
2406 [-0.003263357, 0.000227377, 1.414480000],
2407 [-0.391847355, -1.059697307, 0.696729000],
2408 [-0.391847355, -1.059697307, -0.696729000],
2409 [-0.003263357, 0.000227377, -1.414480000],
2410 [0.718983381, 1.933370245, -1.247280000],
2411 [0.718983381, 1.933370245, 1.247280000],
2412 [-0.713152254, -1.934362753, 1.247560000],
2413 [-0.713152254, -1.934362753, -1.247560000],
2414 [4.442367465, 0.643131999, 1.130045000],
2415 [3.906622500, -0.642689433, 1.130631000],
2416 [3.633601432, -1.306738847, 0.000000000],
2417 [3.906622500, -0.642689433, -1.130631000],
2418 [4.442367465, 0.643131999, -1.130045000],
2419 [4.719852404, 1.305979850, 0.000000000],
2420 [4.653325610, 1.152471205, 2.061864000],
2421 [3.686886981, -1.147744338, 2.062399000],
2422 [3.686886981, -1.147744338, -2.062399000],
2423 [4.653325610, 1.152471205, -2.061864000]],
2424 'positions 1.5': [[0.395653045, 1.059432142, -0.696139000],
2425 [0.395653045, 1.059432142, 0.696139000],
2426 [-0.003263357, 0.000227377, 1.414480000],
2427 [-0.391847355, -1.059697307, 0.696729000],
2428 [-0.391847355, -1.059697307, -0.696729000],
2429 [-0.003263357, 0.000227377, -1.414480000],
2430 [0.718983381, 1.933370245, -1.247280000],
2431 [0.718983381, 1.933370245, 1.247280000],
2432 [-0.713152254, -1.934362753, 1.247560000],
2433 [-0.713152254, -1.934362753, -1.247560000],
2434 [5.486196730, 0.643131999, 1.130045000],
2435 [4.950451765, -0.642689433, 1.130631000],
2436 [4.677430697, -1.306738847, 0.000000000],
2437 [4.950451765, -0.642689433, -1.130631000],
2438 [5.486196730, 0.643131999, -1.130045000],
2439 [5.763681669, 1.305979850, 0.000000000],
2440 [5.697154875, 1.152471205, 2.061864000],
2441 [4.730716246, -1.147744338, 2.062399000],
2442 [4.730716246, -1.147744338, -2.062399000],
2443 [5.697154875, 1.152471205, -2.061864000]],
2444 'positions 2.0': [[0.395653045, 1.059432142, -0.696139000],
2445 [0.395653045, 1.059432142, 0.696139000],
2446 [-0.003263357, 0.000227377, 1.414480000],
2447 [-0.391847355, -1.059697307, 0.696729000],
2448 [-0.391847355, -1.059697307, -0.696729000],
2449 [-0.003263357, 0.000227377, -1.414480000],
2450 [0.718983381, 1.933370245, -1.247280000],
2451 [0.718983381, 1.933370245, 1.247280000],
2452 [-0.713152254, -1.934362753, 1.247560000],
2453 [-0.713152254, -1.934362753, -1.247560000],
2454 [7.225912172, 0.643131999, 1.130045000],
2455 [6.690167207, -0.642689433, 1.130631000],
2456 [6.417146139, -1.306738847, 0.000000000],
2457 [6.690167207, -0.642689433, -1.130631000],
2458 [7.225912172, 0.643131999, -1.130045000],
2459 [7.503397111, 1.305979850, 0.000000000],
2460 [7.436870317, 1.152471205, 2.061864000],
2461 [6.470431688, -1.147744338, 2.062399000],
2462 [6.470431688, -1.147744338, -2.062399000],
2463 [7.436870317, 1.152471205, -2.061864000]]},
2465 'Uracil_dimer_h-bonded': {
2466 'description': "Complex, S22, S26, 2 h-bonds, double h-bond, nucleic base",
2467 'name': "Uracil_dimer_h-bonded",
2468 's26_number': "05",
2469 'interaction energy CC': -0.8972,
2470 'interaction energies s22x5': [-0.8122, -0.8872, -0.7441, -0.4536, -0.1986],
2471 'offset': 0.0100,
2472 'symbols': 'OCNCCCNOHHHHOCNCCCNOHHHH',
2473 'magmoms': None,
2474 'dimer atoms': [12, 12],
2475 # Optimisation level: MP2/cc-pVTZ
2476 'positions': [[-1.4663316, 1.0121693, 0.0000000],
2477 [-0.6281464, 1.9142678, 0.0000000],
2478 [0.7205093, 1.6882688, 0.0000000],
2479 [1.6367290, 2.7052764, 0.0000000],
2480 [1.2769036, 4.0061763, 0.0000000],
2481 [-0.1286005, 4.3621549, 0.0000000],
2482 [-0.9777230, 3.2396433, 0.0000000],
2483 [-0.5972229, 5.4864066, 0.0000000],
2484 [2.0103504, 4.7938642, 0.0000000],
2485 [1.0232515, 0.7061820, 0.0000000],
2486 [-1.9700268, 3.4323850, 0.0000000],
2487 [2.6690620, 2.3883417, 0.0000000],
2488 [1.4663316, -1.0121693, 0.0000000],
2489 [0.6281464, -1.9142678, 0.0000000],
2490 [-0.7205093, -1.6882688, 0.0000000],
2491 [-1.6367290, -2.7052764, 0.0000000],
2492 [-1.2769036, -4.0061763, 0.0000000],
2493 [0.1286005, -4.3621549, 0.0000000],
2494 [0.9777230, -3.2396433, 0.0000000],
2495 [0.5972229, -5.4864066, 0.0000000],
2496 [-2.0103504, -4.7938642, 0.0000000],
2497 [-1.0232515, -0.7061820, 0.0000000],
2498 [1.9700268, -3.4323850, 0.0000000],
2499 [-2.6690620, -2.3883417, 0.0000000]],
2500 'positions 0.9': [[0.000000000, 0.000000000, 0.000000000],
2501 [-0.664243938, 1.036879148, 0.000000000],
2502 [-0.108663437, 2.286389518, 0.000000000],
2503 [-0.864691937, 3.427521953, 0.000000000],
2504 [-2.214231597, 3.403909532, 0.000000000],
2505 [-2.909869859, 2.131803891, 0.000000000],
2506 [-2.034924624, 1.029301194, 0.000000000],
2507 [-4.115521524, 1.958733959, 0.000000000],
2508 [-2.793840332, 4.310799346, 0.000000000],
2509 [0.917908194, 2.334329905, 0.000000000],
2510 [-2.469325804, 0.116551326, 0.000000000],
2511 [-0.300037631, 4.348024043, 0.000000000],
2512 [2.515009084, 2.334329905, 0.000000000],
2513 [3.179253022, 1.297450757, 0.000000000],
2514 [2.623672521, 0.047940387, 0.000000000],
2515 [3.379701020, -1.093192048, 0.000000000],
2516 [4.729240680, -1.069579627, 0.000000000],
2517 [5.424878943, 0.202526014, 0.000000000],
2518 [4.549933708, 1.305028711, 0.000000000],
2519 [6.630530608, 0.375595946, 0.000000000],
2520 [5.308849416, -1.976469441, 0.000000000],
2521 [1.597100890, 0.000000000, 0.000000000],
2522 [4.984334888, 2.217778579, 0.000000000],
2523 [2.815046715, -2.013694138, 0.000000000]],
2524 'positions 1.0': [[0.000000000000000, 0.000000000000000, 0.000000000000000],
2525 [-0.664243938000000, 1.036879148000000, 0.000000000000000],
2526 [-0.108663437000000, 2.286389518000000, 0.000000000000000],
2527 [-0.864691937000000, 3.427521953000000, 0.000000000000000],
2528 [-2.214231597000000, 3.403909532000000, 0.000000000000000],
2529 [-2.909869859000000, 2.131803891000000, 0.000000000000000],
2530 [-2.034924624000000, 1.029301194000000, 0.000000000000000],
2531 [-4.115521524000000, 1.958733959000000, 0.000000000000000],
2532 [-2.793840332000000, 4.310799346000000, 0.000000000000000],
2533 [0.917908194000000, 2.334329905000000, 0.000000000000000],
2534 [-2.469325804000000, 0.116551326000000, 0.000000000000000],
2535 [-0.300037631000000, 4.348024043000000, 0.000000000000000],
2536 [2.692464738545454, 2.334329905000000, 0.000000000000000],
2537 [3.356708676545455, 1.297450757000000, 0.000000000000000],
2538 [2.801128175545454, 0.047940387000000, 0.000000000000000],
2539 [3.557156674545455, -1.093192048000000, 0.000000000000000],
2540 [4.906696334545455, -1.069579627000000, 0.000000000000000],
2541 [5.602334597545455, 0.202526014000000, 0.000000000000000],
2542 [4.727389362545455, 1.305028711000000, 0.000000000000000],
2543 [6.807986262545454, 0.375595946000000, 0.000000000000000],
2544 [5.486305070545455, -1.976469441000000, 0.000000000000000],
2545 [1.774556544545455, 0.000000000000000, 0.000000000000000],
2546 [5.161790542545455, 2.217778579000000, 0.000000000000000],
2547 [2.992502369545454, -2.013694138000000, 0.000000000000000]],
2548 'positions 1.2': [[0.000000000, 0.000000000, 0.000000000],
2549 [-0.664243938, 1.036879148, 0.000000000],
2550 [-0.108663437, 2.286389518, 0.000000000],
2551 [-0.864691937, 3.427521953, 0.000000000],
2552 [-2.214231597, 3.403909532, 0.000000000],
2553 [-2.909869859, 2.131803891, 0.000000000],
2554 [-2.034924624, 1.029301194, 0.000000000],
2555 [-4.115521524, 1.958733959, 0.000000000],
2556 [-2.793840332, 4.310799346, 0.000000000],
2557 [0.917908194, 2.334329905, 0.000000000],
2558 [-2.469325804, 0.116551326, 0.000000000],
2559 [-0.300037631, 4.348024043, 0.000000000],
2560 [3.047376048, 2.334329905, 0.000000000],
2561 [3.711619986, 1.297450757, 0.000000000],
2562 [3.156039485, 0.047940387, 0.000000000],
2563 [3.912067984, -1.093192048, 0.000000000],
2564 [5.261607644, -1.069579627, 0.000000000],
2565 [5.957245907, 0.202526014, 0.000000000],
2566 [5.082300672, 1.305028711, 0.000000000],
2567 [7.162897572, 0.375595946, 0.000000000],
2568 [5.841216380, -1.976469441, 0.000000000],
2569 [2.129467854, 0.000000000, 0.000000000],
2570 [5.516701852, 2.217778579, 0.000000000],
2571 [3.347413679, -2.013694138, 0.000000000]],
2572 'positions 1.5': [[0.000000000, 0.000000000, 0.000000000],
2573 [-0.664243938, 1.036879148, 0.000000000],
2574 [-0.108663437, 2.286389518, 0.000000000],
2575 [-0.864691937, 3.427521953, 0.000000000],
2576 [-2.214231597, 3.403909532, 0.000000000],
2577 [-2.909869859, 2.131803891, 0.000000000],
2578 [-2.034924624, 1.029301194, 0.000000000],
2579 [-4.115521524, 1.958733959, 0.000000000],
2580 [-2.793840332, 4.310799346, 0.000000000],
2581 [0.917908194, 2.334329905, 0.000000000],
2582 [-2.469325804, 0.116551326, 0.000000000],
2583 [-0.300037631, 4.348024043, 0.000000000],
2584 [3.579743012, 2.334329905, 0.000000000],
2585 [4.243986950, 1.297450757, 0.000000000],
2586 [3.688406449, 0.047940387, 0.000000000],
2587 [4.444434948, -1.093192048, 0.000000000],
2588 [5.793974608, -1.069579627, 0.000000000],
2589 [6.489612871, 0.202526014, 0.000000000],
2590 [5.614667636, 1.305028711, 0.000000000],
2591 [7.695264536, 0.375595946, 0.000000000],
2592 [6.373583344, -1.976469441, 0.000000000],
2593 [2.661834818, 0.000000000, 0.000000000],
2594 [6.049068816, 2.217778579, 0.000000000],
2595 [3.879780643, -2.013694138, 0.000000000]],
2596 'positions 2.0': [[0.000000000, 0.000000000, 0.000000000],
2597 [-0.664243938, 1.036879148, 0.000000000],
2598 [-0.108663437, 2.286389518, 0.000000000],
2599 [-0.864691937, 3.427521953, 0.000000000],
2600 [-2.214231597, 3.403909532, 0.000000000],
2601 [-2.909869859, 2.131803891, 0.000000000],
2602 [-2.034924624, 1.029301194, 0.000000000],
2603 [-4.115521524, 1.958733959, 0.000000000],
2604 [-2.793840332, 4.310799346, 0.000000000],
2605 [0.917908194, 2.334329905, 0.000000000],
2606 [-2.469325804, 0.116551326, 0.000000000],
2607 [-0.300037631, 4.348024043, 0.000000000],
2608 [4.467021284, 2.334329905, 0.000000000],
2609 [5.131265222, 1.297450757, 0.000000000],
2610 [4.575684721, 0.047940387, 0.000000000],
2611 [5.331713220, -1.093192048, 0.000000000],
2612 [6.681252880, -1.069579627, 0.000000000],
2613 [7.376891143, 0.202526014, 0.000000000],
2614 [6.501945908, 1.305028711, 0.000000000],
2615 [8.582542808, 0.375595946, 0.000000000],
2616 [7.260861616, -1.976469441, 0.000000000],
2617 [3.549113090, 0.000000000, 0.000000000],
2618 [6.936347088, 2.217778579, 0.000000000],
2619 [4.767058915, -2.013694138, 0.000000000]]},
2621 'Uracil_dimer_stack': {
2622 'description': "Complex, S22, S26, stack, dispersion bonded, nucleic base",
2623 'name': "Uracil_dimer_stack",
2624 's26_number': "13",
2625 'interaction energy CC': -0.4224,
2626 'interaction energies s22x5': [-0.2931, -0.4280, -0.2715, -0.1049, -0.0299],
2627 'offset': -0.0056,
2628 'symbols': 'NCHCHCONHCOHNCHCHCONHCOH',
2629 'magmoms': None,
2630 'dimer atoms': [12, 12],
2631 # Optimisation level: MP2/cc-pVTZ
2632 'positions': [[2.0113587, -1.2132073, -0.0980673],
2633 [2.0257076, -0.6971797, -1.3644029],
2634 [2.2975208, -1.3910592, -2.1456459],
2635 [1.7145226, 0.5919651, -1.6124892],
2636 [1.7272873, 0.9908466, -2.6120050],
2637 [1.3089605, 1.4575340, -0.5205890],
2638 [0.9205926, 2.6110864, -0.6260457],
2639 [1.3768885, 0.8397454, 0.7346356],
2640 [1.0518040, 1.3862229, 1.5233710],
2641 [1.6459909, -0.4852113, 1.0187267],
2642 [1.5611090, -0.9718061, 2.1298059],
2643 [2.1294635, -2.2015046, 0.0568134],
2644 [-2.0113587, 1.2132073, -0.0980673],
2645 [-2.0257076, 0.6971797, -1.3644029],
2646 [-2.2975208, 1.3910592, -2.1456459],
2647 [-1.7145226, -0.5919651, -1.6124892],
2648 [-1.7272873, -0.9908466, -2.6120050],
2649 [-1.3089605, -1.4575340, -0.5205890],
2650 [-0.9205926, -2.6110864, -0.6260457],
2651 [-1.3768885, -0.8397454, 0.7346356],
2652 [-1.0518040, -1.3862229, 1.5233710],
2653 [-1.6459909, 0.4852113, 1.0187267],
2654 [-1.5611090, 0.9718061, 2.1298059],
2655 [-2.1294635, 2.2015046, 0.0568134]],
2656 'positions 0.9': [[-0.277905006, 1.293679543, 0.176141970],
2657 [-0.313143400, 0.778657200, -1.090194030],
2658 [-0.556628453, 1.482976305, -1.871437030],
2659 [-0.054429325, -0.522034140, -1.338280030],
2660 [-0.083339176, -0.920071815, -2.337796030],
2661 [0.315741834, -1.403319766, -0.246380030],
2662 [0.657066634, -2.571655559, -0.351837030],
2663 [0.272892517, -0.783286382, 1.008844970],
2664 [0.575575188, -1.342483138, 1.797579970],
2665 [0.057676398, 0.551482081, 1.292935970],
2666 [0.162197796, 1.034239706, 2.404014970],
2667 [-0.355882042, 2.285950208, 0.331021970],
2668 [3.306699593, -1.293679543, 0.176141970],
2669 [3.341937987, -0.778657200, -1.090194030],
2670 [3.585423040, -1.482976305, -1.871437030],
2671 [3.083223911, 0.522034140, -1.338280030],
2672 [3.112133763, 0.920071815, -2.337796030],
2673 [2.713052753, 1.403319766, -0.246380030],
2674 [2.371727953, 2.571655559, -0.351837030],
2675 [2.755902070, 0.783286382, 1.008844970],
2676 [2.453219399, 1.342483138, 1.797579970],
2677 [2.971118189, -0.551482081, 1.292935970],
2678 [2.866596791, -1.034239706, 2.404014970],
2679 [3.384676629, -2.285950208, 0.331021970]],
2680 'positions 1.0': [[-0.277905006000000, 1.293679543000000, 0.176141970000000],
2681 [-0.313143400000000, 0.778657200000000, -1.090194030000000],
2682 [-0.556628453000000, 1.482976305000000, -1.871437030000000],
2683 [-0.054429325000000, -0.522034140000000, -1.338280030000000],
2684 [-0.083339176000000, -0.920071815000000, -2.337796030000000],
2685 [0.315741834000000, -1.403319766000000, -0.246380030000000],
2686 [0.657066634000000, -2.571655559000000, -0.351837030000000],
2687 [0.272892517000000, -0.783286382000000, 1.008844970000000],
2688 [0.575575188000000, -1.342483138000000, 1.797579970000000],
2689 [0.057676398000000, 0.551482081000000, 1.292935970000000],
2690 [0.162197796000000, 1.034239706000000, 2.404014970000000],
2691 [-0.355882042000000, 2.285950208000000, 0.331021970000000],
2692 [3.643232324909091, -1.293679543000000, 0.176141970000000],
2693 [3.678470718909091, -0.778657200000000, -1.090194030000000],
2694 [3.921955771909091, -1.482976305000000, -1.871437030000000],
2695 [3.419756642909091, 0.522034140000000, -1.338280030000000],
2696 [3.448666494909091, 0.920071815000000, -2.337796030000000],
2697 [3.049585484909091, 1.403319766000000, -0.246380030000000],
2698 [2.708260684909091, 2.571655559000000, -0.351837030000000],
2699 [3.092434801909091, 0.783286382000000, 1.008844970000000],
2700 [2.789752130909091, 1.342483138000000, 1.797579970000000],
2701 [3.307650920909091, -0.551482081000000, 1.292935970000000],
2702 [3.203129522909091, -1.034239706000000, 2.404014970000000],
2703 [3.721209360909091, -2.285950208000000, 0.331021970000000]],
2704 'positions 1.2': [[-0.277905006, 1.293679543, 0.176141970],
2705 [-0.313143400, 0.778657200, -1.090194030],
2706 [-0.556628453, 1.482976305, -1.871437030],
2707 [-0.054429325, -0.522034140, -1.338280030],
2708 [-0.083339176, -0.920071815, -2.337796030],
2709 [0.315741834, -1.403319766, -0.246380030],
2710 [0.657066634, -2.571655559, -0.351837030],
2711 [0.272892517, -0.783286382, 1.008844970],
2712 [0.575575188, -1.342483138, 1.797579970],
2713 [0.057676398, 0.551482081, 1.292935970],
2714 [0.162197796, 1.034239706, 2.404014970],
2715 [-0.355882042, 2.285950208, 0.331021970],
2716 [4.316297789, -1.293679543, 0.176141970],
2717 [4.351536183, -0.778657200, -1.090194030],
2718 [4.595021236, -1.482976305, -1.871437030],
2719 [4.092822107, 0.522034140, -1.338280030],
2720 [4.121731959, 0.920071815, -2.337796030],
2721 [3.722650949, 1.403319766, -0.246380030],
2722 [3.381326149, 2.571655559, -0.351837030],
2723 [3.765500266, 0.783286382, 1.008844970],
2724 [3.462817595, 1.342483138, 1.797579970],
2725 [3.980716385, -0.551482081, 1.292935970],
2726 [3.876194987, -1.034239706, 2.404014970],
2727 [4.394274825, -2.285950208, 0.331021970]],
2728 'positions 1.5': [[-0.277905006, 1.293679543, 0.176141970],
2729 [-0.313143400, 0.778657200, -1.090194030],
2730 [-0.556628453, 1.482976305, -1.871437030],
2731 [-0.054429325, -0.522034140, -1.338280030],
2732 [-0.083339176, -0.920071815, -2.337796030],
2733 [0.315741834, -1.403319766, -0.246380030],
2734 [0.657066634, -2.571655559, -0.351837030],
2735 [0.272892517, -0.783286382, 1.008844970],
2736 [0.575575188, -1.342483138, 1.797579970],
2737 [0.057676398, 0.551482081, 1.292935970],
2738 [0.162197796, 1.034239706, 2.404014970],
2739 [-0.355882042, 2.285950208, 0.331021970],
2740 [5.325895984, -1.293679543, 0.176141970],
2741 [5.361134378, -0.778657200, -1.090194030],
2742 [5.604619431, -1.482976305, -1.871437030],
2743 [5.102420302, 0.522034140, -1.338280030],
2744 [5.131330154, 0.920071815, -2.337796030],
2745 [4.732249144, 1.403319766, -0.246380030],
2746 [4.390924344, 2.571655559, -0.351837030],
2747 [4.775098461, 0.783286382, 1.008844970],
2748 [4.472415790, 1.342483138, 1.797579970],
2749 [4.990314580, -0.551482081, 1.292935970],
2750 [4.885793182, -1.034239706, 2.404014970],
2751 [5.403873020, -2.285950208, 0.331021970]],
2752 'positions 2.0': [[-0.277905006, 1.293679543, 0.176141970],
2753 [-0.313143400, 0.778657200, -1.090194030],
2754 [-0.556628453, 1.482976305, -1.871437030],
2755 [-0.054429325, -0.522034140, -1.338280030],
2756 [-0.083339176, -0.920071815, -2.337796030],
2757 [0.315741834, -1.403319766, -0.246380030],
2758 [0.657066634, -2.571655559, -0.351837030],
2759 [0.272892517, -0.783286382, 1.008844970],
2760 [0.575575188, -1.342483138, 1.797579970],
2761 [0.057676398, 0.551482081, 1.292935970],
2762 [0.162197796, 1.034239706, 2.404014970],
2763 [-0.355882042, 2.285950208, 0.331021970],
2764 [7.008559644, -1.293679543, 0.176141970],
2765 [7.043798038, -0.778657200, -1.090194030],
2766 [7.287283091, -1.482976305, -1.871437030],
2767 [6.785083962, 0.522034140, -1.338280030],
2768 [6.813993814, 0.920071815, -2.337796030],
2769 [6.414912804, 1.403319766, -0.246380030],
2770 [6.073588004, 2.571655559, -0.351837030],
2771 [6.457762121, 0.783286382, 1.008844970],
2772 [6.155079450, 1.342483138, 1.797579970],
2773 [6.672978240, -0.551482081, 1.292935970],
2774 [6.568456842, -1.034239706, 2.404014970],
2775 [7.086536680, -2.285950208, 0.331021970]]},
2777 'Water_dimer': {
2778 'description': "Complex, S22, S26, 1 h-bond, OH-O",
2779 'name': "Water_dimer",
2780 's26_number': "02",
2781 'interaction energy CC': -0.2177,
2782 'interaction energies s22x5': [-0.1873, -0.2155, -0.1752, -0.0993, -0.0416],
2783 'offset': 0.0022,
2784 'symbols': 'OHHOHH',
2785 'magmoms': None,
2786 'dimer atoms': [3, 3],
2787 # Optimisation level: CCSD(T)/cc-pVQZ
2788 'positions': [[-1.551007, -0.114520, 0.000000],
2789 [-1.934259, 0.762503, 0.000000],
2790 [-0.599677, 0.040712, 0.000000],
2791 [1.350625, 0.111469, 0.000000],
2792 [1.680398, -0.373741, -0.758561],
2793 [1.680398, -0.373741, 0.758561]],
2794 'positions 0.9': [[-0.956332646, -0.120638358, 0.000000000],
2795 [-1.307535174, 0.769703274, 0.000000000],
2796 [0.000000000, 0.000000000, 0.000000000],
2797 [1.756426600, 0.000000000, 0.000000000],
2798 [2.068390928, -0.496847294, -0.758561000],
2799 [2.068390928, -0.496847294, 0.758561000]],
2800 'positions 1.0': [[-0.956332646000000, -0.120638358000000, 0.000000000000000],
2801 [-1.307535174000000, 0.769703274000000, 0.000000000000000],
2802 [0.000000000000000, 0.000000000000000, 0.000000000000000],
2803 [1.951585111090909, 0.000000000000000, 0.000000000000000],
2804 [2.263549439090909, -0.496847294000000, -0.758561000000000],
2805 [2.263549439090909, -0.496847294000000, 0.758561000000000]],
2806 'positions 1.2': [[-0.956332646, -0.120638358, 0.000000000],
2807 [-1.307535174, 0.769703274, 0.000000000],
2808 [0.000000000, 0.000000000, 0.000000000],
2809 [2.341902133, 0.000000000, 0.000000000],
2810 [2.653866461, -0.496847294, -0.758561000],
2811 [2.653866461, -0.496847294, 0.758561000]],
2812 'positions 1.5': [[-0.956332646, -0.120638358, 0.000000000],
2813 [-1.307535174, 0.769703274, 0.000000000],
2814 [0.000000000, 0.000000000, 0.000000000],
2815 [2.927377666, 0.000000000, 0.000000000],
2816 [3.239341994, -0.496847294, -0.758561000],
2817 [3.239341994, -0.496847294, 0.758561000]],
2818 'positions 2.0': [[-0.956332646, -0.120638358, 0.000000000],
2819 [-1.307535174, 0.769703274, 0.000000000],
2820 [0.000000000, 0.000000000, 0.000000000],
2821 [3.903170222, 0.000000000, 0.000000000],
2822 [4.215134550, -0.496847294, -0.758561000],
2823 [4.215134550, -0.496847294, 0.758561000]]},
2825 # --- s26 ---#
2826 'Methanol_dimer': {
2827 'description': "1 h-bond, OH-O, S26",
2828 'name': "Methanol_dimer",
2829 's26_number': "23",
2830 'interaction energy MP2': -0.1947,
2831 'interaction energy CC': -0.2472,
2832 'symbols': 'COHHHHCOHHHH',
2833 'magmoms': None,
2834 # Optimisation level: MP2/cc-pVTZ
2835 'positions': [[-2.114335, -0.445120, 0.221169],
2836 [-1.298032, 0.687432, -0.091609],
2837 [-1.514720, -1.087407, 0.858397],
2838 [-2.389026, -0.999598, -0.675819],
2839 [-3.014036, -0.146131, 0.758353],
2840 [-1.779011, 1.249219, -0.706289],
2841 [2.245711, 0.159561, 0.329180],
2842 [1.285289, -0.472004, -0.501635],
2843 [3.156806, -0.431037, 0.275178],
2844 [1.921474, 0.200114, 1.371809],
2845 [2.472512, 1.174527, -0.005695],
2846 [0.459691, 0.030236, -0.432082]]},
2847 'Methanol-formaldehyde_complex': {
2848 'description': "1 h-bond, OH-O, S26",
2849 's26_number': "24",
2850 'name': "Methanol-formaldehyde_complex",
2851 'interaction energy MP2': -0.1375,
2852 'interaction energy CC': -0.2303,
2853 'symbols': 'COHHHHCOHH',
2854 'magmoms': None,
2855 # Optimisation level: MP2/cc-pVTZ
2856 'positions': [[1.4073776162, 1.0401758064, 2.0396751091],
2857 [0.9349167370, 0.2900025037, 0.9338944612],
2858 [2.1022348002, 0.4092302046, 2.5857336738],
2859 [0.6031517696, 1.3305232490, 2.7201012084],
2860 [1.9382206717, 1.9424443037, 1.7274684180],
2861 [0.2386426835, 0.8096239461, 0.5150020113],
2862 [-2.0809868810, -0.1309834084, 0.2601720974],
2863 [-1.6206107677, 0.9480216819, -0.1003790153],
2864 [-3.1316901290, -0.3840062180, 0.0820343467],
2865 [-1.4275985002, -0.8637260692, 0.7543476894]]},
2866 'Methyl_amide_dimer_alpha': {
2867 'description': "1 h-bond, NH-O, S26",
2868 's26_number': "25",
2869 'name': "Methyl_amide_dimer_alpha",
2870 'interaction energy MP2': -0.2068,
2871 'interaction energy CC': -0.2901,
2872 'symbols': 'CCOHHHNHHCCOHHHNHH',
2873 'magmoms': None,
2874 # Optimisation level: DFT TPSS/TZVP (hydrogen positions optimized)
2875 'positions': [[5.575000, 7.306000, -12.014000],
2876 [4.318000, 8.065000, -12.345000],
2877 [4.212000, 9.236000, -11.986000],
2878 [6.072000, 7.809000, -11.186000],
2879 [6.246000, 7.323000, -12.882000],
2880 [5.392000, 6.256000, -11.755000],
2881 [3.378000, 7.446000, -13.058000],
2882 [3.468000, 6.488000, -13.367000],
2883 [2.561000, 7.968000, -13.350000],
2884 [0.768000, 8.395000, -9.9890000],
2885 [1.666000, 9.133000, -8.9870000],
2886 [1.355000, 9.267000, -7.8060000],
2887 [-0.014000, 9.085000, -10.326000],
2888 [0.289000, 7.561000, -9.4730000],
2889 [1.315000, 8.032000, -10.865000],
2890 [2.798000, 9.666000, -9.4430000],
2891 [3.139000, 9.599000, -10.401000],
2892 [3.350000, 10.195000, -8.779000]]},
2893 'Methyl_amide_dimer_beta': {
2894 'description': "1 h-bond, NH-O, S26",
2895 'name': "Methyl_amide_dimer_beta",
2896 's26_number': "26",
2897 'interaction energy MP2': -0.2342,
2898 'interaction energy CC': -0.3317,
2899 'symbols': 'CCOHHHNHHCCOHHHNHH',
2900 'magmoms': None,
2901 # Optimisation level: DFT TPSS/TZVP (hydrogen positions optimized)
2902 'positions': [[0.300000, -7.945000, -4.8440000],
2903 [-1.133000, -7.581000, -4.4840000],
2904 [-1.612000, -7.787000, -3.3770000],
2905 [0.650000, -7.434000, -5.7440000],
2906 [0.351000, -9.028000, -5.0100000],
2907 [0.952000, -7.712000, -3.9990000],
2908 [-1.811000, -7.075000, -5.4730000],
2909 [-2.781000, -6.832000, -5.3080000],
2910 [-1.403000, -6.863000, -6.3820000],
2911 [-0.931000, -6.425000, -10.105000],
2912 [0.041000, -6.447000, -8.9820000],
2913 [-0.356000, -6.488000, -7.8210000],
2914 [-0.492000, -6.635000, -11.086000],
2915 [-1.398000, -5.434000, -10.143000],
2916 [-1.724000, -7.150000, -9.9060000],
2917 [1.318000, -6.364000, -9.3020000],
2918 [1.636000, -6.336000, -10.260000],
2919 [2.015000, -6.339000, -8.5670000]]},
2920}
2923def create_s22_system(name, dist=None, **kwargs):
2924 """Create S22/S26/s22x5 system.
2925 """
2926 s22_, s22x5_, s22_name, dist = identify_s22_sys(name, dist)
2927 if s22_ is True:
2928 d = data[s22_name]
2929 return Atoms(d['symbols'], d['positions'], **kwargs)
2930 elif s22x5_ is True:
2931 d = data[s22_name]
2932 pos = f'positions {dist}'
2933 return Atoms(d['symbols'], d[pos], **kwargs)
2934 else:
2935 raise NotImplementedError('s22/s26/s22x5 creation failed')
2938def identify_s22_sys(name, dist=None):
2939 s22_ = False
2940 s22x5_ = False
2941 if (name in s22 or name in s26) and dist is None:
2942 s22_name = name
2943 s22_ = True
2944 elif name in s22x5 and dist is None:
2945 s22_name, dist = get_s22x5_id(name)
2946 s22x5_ = True
2947 elif name in s22:
2948 dist_ = str(dist)
2949 if dist_ not in {'0.9', '1.0', '1.2', '1.5', '2.0'}:
2950 raise KeyError(f'Bad s22x5 distance specified: {dist_}')
2951 s22_name = name
2952 dist = dist_
2953 s22x5_ = True
2954 if s22_ or s22x5_:
2955 return s22_, s22x5_, s22_name, dist
2956 else:
2957 raise KeyError(f's22 combination {name} {str(dist)} not in database')
2960def get_s22x5_id(name):
2961 """Get main name and relative separation distance of an S22x5 system.
2962 """
2963 s22_name = name[:-4]
2964 dist = name[-3:]
2965 return s22_name, dist
2968def get_s22_number(name, dist=None):
2969 """Returns the S22/S26 database number of a system as a string.
2970 """
2971 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
2972 return data[s22_name]['s26_number']
2975def get_interaction_energy_cc(name, dist=None):
2976 """Returns the S22/S26 CCSD(T)/CBS CP interaction energy in eV.
2977 """
2978 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
2979 return data[s22_name]['interaction energy CC']
2982def get_interaction_energy_s22(name, dist=None):
2983 """Returns the S22/S26 CCSD(T)/CBS CP interaction energy in eV.
2984 """
2985 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
2986 return get_interaction_energy_cc(s22_name)
2989def get_interaction_energy_s22x5(name, dist=None, correct_offset=True):
2990 """Returns the S22x5 CCSD(T)/CBS CP interaction energy in eV.
2991 """
2992 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
2993 if dist_ == '0.9':
2994 i = 0
2995 elif dist_ == '1.0':
2996 i = 1
2997 elif dist_ == '1.2':
2998 i = 2
2999 elif dist_ == '1.5':
3000 i = 3
3001 elif dist_ == '2.0':
3002 i = 4
3003 else:
3004 raise KeyError('error, mate!')
3005 e = data[s22_name]['interaction energies s22x5'][i]
3006 if correct_offset is True:
3007 e *= data[s22_name]['interaction energy CC'] / \
3008 data[s22_name]['interaction energies s22x5'][1]
3009 return e
3012def get_name(name, dist=None):
3013 """Returns the database name of an s22 system
3014 """
3015 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
3016 if s22x5_ is True:
3017 raise KeyError('System may not be in s22x5')
3018 return data[name]['name']
3021def get_number_of_dimer_atoms(name, dist=None):
3022 """Returns the number of atoms in each s22 dimer as a list; [x,y].
3023 """
3024 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
3025 return data[s22_name]['dimer atoms']
3028def get_s22x5_distance(name, dist=None):
3029 """Returns the relative intermolecular distance in angstroms.
3030 Values are in Angstrom and are relative to the original s22 distance.
3031 """
3032 s22_, s22x5_, s22_name, dist_ = identify_s22_sys(name, dist)
3033 if s22_ is True:
3034 raise KeyError('System must be in s22x5')
3035 x00 = data[s22_name]['positions 1.0'][0][0]
3036 x01 = data[s22_name]['positions 1.0'][-1][0]
3037 x10 = data[s22_name][f'positions {dist_}'][0][0]
3038 return data[s22_name][f'positions {dist_}'][-1][0] - x10 - (x01 - x00)