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1# flake8: noqa
2"""
3The following contains the S22 and s26 databases of weakly interacting dimers and complexes
5S22 geometry data are from
6P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993.
7See http://www.begdb.com/index.php?action=106a6c241b8797f52e1e77317b96a201 for the original files.
8All geometries are optimized at either the CCSD(T) or MP2 level except for the methyl amide dimers
9where only the hydrogen position is optimized at the DFT level (the precise optimization is written as a comment).
11The S22 interaction energies are all calculated using both CCSD(T)/CBS counter poised corrected (CP) and MP2 /CBS CP.
12The original S22 interaction energies are listed in the above references.
13The S22 energies used here are from
14Takatani, T. et al., J. Chem. Phys., 132, 144104 (2010)
15where a large and more complete basis set has been used for all database members.
17The original S22 set has been expanded with an extra 4 single hydrogen bonded complexes.
18The expanded set is called S26. Data for the 4 extra dimers are from
19Riley, K.E., Hobza, P., J. Chem. Phys. A, 111(33), 8257-8263 (2007).
20Geometry optimizations: MP2/cc-pVTZ CP or DFT TPSS/TZVP noCP
21Interaction energies: CCSD(T)/CBS CP or MP2/cc-pVDZ CP
23The original s22 has also been expanded with 4 non-equilibrium structures for each system.
24This defines the s22x5 database containing one shortened and three elongated structures:
250.9, 1.0, 1.2, 1.5 and 2.0 times the original intermolecular distance.
26CCSD(T)/CBS interaction energies are consistent with the original s22 work.
27Reference: L. Grafova, M. Pitonak, P. Hobza, J. Chem. Theo. Comput., 2010, ASAP article.
28"""
30from ase.atoms import Atoms
32s22 = ['Ammonia_dimer','Water_dimer','Formic_acid_dimer','Formamide_dimer',
33 'Uracil_dimer_h-bonded','2-pyridoxine_2-aminopyridine_complex',
34 'Adenine-thymine_Watson-Crick_complex','Methane_dimer','Ethene_dimer',
35 'Benzene-methane_complex','Benzene_dimer_parallel_displaced','Pyrazine_dimer',
36 'Uracil_dimer_stack','Indole-benzene_complex_stack',
37 'Adenine-thymine_complex_stack','Ethene-ethyne_complex','Benzene-water_complex',
38 'Benzene-ammonia_complex','Benzene-HCN_complex','Benzene_dimer_T-shaped',
39 'Indole-benzene_T-shape_complex','Phenol_dimer']
41s26 = s22 + ['Methanol_dimer','Methanol-formaldehyde_complex',
42 'Methyl_amide_dimer_alpha','Methyl_amide_dimer_beta']
44s22x5 = ['Ammonia_dimer_0.9','Ammonia_dimer_1.0','Ammonia_dimer_1.2','Ammonia_dimer_1.5','Ammonia_dimer_2.0',
45 'Water_dimer_0.9','Water_dimer_1.0','Water_dimer_1.2','Water_dimer_1.5','Water_dimer_2.0',
46 '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',
47 'Formamide_dimer_0.9','Formamide_dimer_1.0','Formamide_dimer_1.2','Formamide_dimer_1.5','Formamide_dimer_2.0',
48 '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',
49 '2-pyridoxine_2-aminopyridine_complex_0.9','2-pyridoxine_2-aminopyridine_complex_1.0',
50 '2-pyridoxine_2-aminopyridine_complex_1.2','2-pyridoxine_2-aminopyridine_complex_1.5','2-pyridoxine_2-aminopyridine_complex_2.0',
51 'Adenine-thymine_Watson-Crick_complex_0.9','Adenine-thymine_Watson-Crick_complex_1.0',
52 'Adenine-thymine_Watson-Crick_complex_1.2','Adenine-thymine_Watson-Crick_complex_1.5','Adenine-thymine_Watson-Crick_complex_2.0',
53 'Methane_dimer_0.9','Methane_dimer_1.0','Methane_dimer_1.2','Methane_dimer_1.5','Methane_dimer_2.0',
54 'Ethene_dimer_0.9','Ethene_dimer_1.0','Ethene_dimer_1.2','Ethene_dimer_1.5','Ethene_dimer_2.0',
55 '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',
56 'Benzene_dimer_parallel_displaced_0.9','Benzene_dimer_parallel_displaced_1.0',
57 'Benzene_dimer_parallel_displaced_1.2','Benzene_dimer_parallel_displaced_1.5','Benzene_dimer_parallel_displaced_2.0',
58 'Pyrazine_dimer_0.9','Pyrazine_dimer_1.0','Pyrazine_dimer_1.2','Pyrazine_dimer_1.5','Pyrazine_dimer_2.0',
59 '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',
60 'Indole-benzene_complex_stack_0.9','Indole-benzene_complex_stack_1.0',
61 'Indole-benzene_complex_stack_1.2','Indole-benzene_complex_stack_1.5','Indole-benzene_complex_stack_2.0',
62 'Adenine-thymine_complex_stack_0.9','Adenine-thymine_complex_stack_1.0',
63 'Adenine-thymine_complex_stack_1.2','Adenine-thymine_complex_stack_1.5','Adenine-thymine_complex_stack_2.0',
64 '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',
65 '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',
66 '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',
67 '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',
68 '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',
69 'Indole-benzene_T-shape_complex_0.9','Indole-benzene_T-shape_complex_1.0',
70 'Indole-benzene_T-shape_complex_1.2','Indole-benzene_T-shape_complex_1.5','Indole-benzene_T-shape_complex_2.0',
71 'Phenol_dimer_0.9','Phenol_dimer_1.0','Phenol_dimer_1.2','Phenol_dimer_1.5','Phenol_dimer_2.0']
73data = {
74# --- s22 and s22x5 ---#
75'2-pyridoxine_2-aminopyridine_complex': {
76 'description': "Complex, S22, S26, 2 h-bond, double h-bond, nucleic base model",
77 'name': "2-pyridoxine_2-aminopyridine_complex",
78 's26_number': "06",
79 'interaction energy CC': -0.7372,
80 'interaction energies s22x5': [-0.6561,-0.7242,-0.6041,-0.3547,-0.1414],
81 'offset': 0.0130,
82 'symbols': 'ONCCCCCHHHHHNCCCCCHHHHNHH',
83 'magmoms': None,
84 'dimer atoms': [12,13],
85 # Optimisation level: MP2/cc-pVTZ
86 'positions':[[ -1.3976213, -1.8858368, -0.3673061],
87 [ -1.4642550, 0.3641828, 0.0192301],
88 [ -4.1857398, 0.3696669, 0.0360960],
89 [ -3.4832598, 1.5783111, 0.2500752],
90 [ -2.1179502, 1.5307048, 0.2338383],
91 [ -2.0773833, -0.8637492, -0.1899414],
92 [ -3.5156032, -0.8051950, -0.1757585],
93 [ -5.2678045, 0.3707428, 0.0411419],
94 [ -3.9920334, 2.5127560, 0.4214414],
95 [ -1.4929196, 2.3984096, 0.3885018],
96 [ -4.0401226, -1.7348452, -0.3379269],
97 [ -0.4265266, 0.3612127, 0.0073538],
98 [ 1.4327616, 0.3639703, -0.0159508],
99 [ 2.1154200, -0.7803450, 0.1681099],
100 [ 3.5237586, -0.8016096, 0.1545027],
101 [ 4.2185897, 0.3735783, -0.0525929],
102 [ 3.5099708, 1.5615014, -0.2449763],
103 [ 2.1280138, 1.4953324, -0.2175374],
104 [ 4.0459206, -1.7361356, 0.3076883],
105 [ 5.2999426, 0.3666009, -0.0663349],
106 [ 4.0110923, 2.5024313, -0.4130052],
107 [ 1.5339878, 2.3893837, -0.3670565],
108 [ 1.3883123, -1.9083038, 0.4198149],
109 [ 1.8694714, -2.7812773, 0.2940385],
110 [ 0.4089067, -1.9079942, 0.1300860]],
111 'positions 0.9':[[ -0.969652624 , -2.245611164 , -0.386822525 ],
112 [ -1.037789793 , 0.004508753 , -0.001131127 ],
113 [ -3.759261297 , 0.014028068 , -0.018375760 ],
114 [ -3.057727058 , 1.221631156 , 0.204402100 ],
115 [ -1.692392879 , 1.172000703 , 0.205277859 ],
116 [ -1.650068007 , -1.222514751 , -0.217981663 ],
117 [ -3.088264390 , -1.161828225 , -0.221825966 ],
118 [ -4.841300764 , 0.016708498 , -0.026892047 ],
119 [ -3.567221821 , 2.156831083 , 0.369386687 ],
120 [ -1.068064568 , 2.038779450 , 0.367771502 ],
121 [ -3.612088503 , -2.090701001 , -0.390563867 ],
122 [ 0.000000000 , 0.000000000 , 0.000000000 ],
123 [ 1.673493386 , 0.000000000 , 0.000000000 ],
124 [ 2.352093429 , -1.145324213 , 0.192591910 ],
125 [ 3.760459273 , -1.168677470 , 0.196637005 ],
126 [ 4.459573002 , 0.005477083 , -0.001723239 ],
127 [ 3.755182987 , 1.194447664 , -0.202961469 ],
128 [ 2.372894041 , 1.130328028 , -0.192845808 ],
129 [ 4.279274134 , -2.103975233 , 0.356345736 ],
130 [ 5.541001766 , -0.003103367 , -0.001911235 ],
131 [ 4.259765167 , 2.134632052 , -0.364687797 ],
132 [ 1.782114958 , 2.025258423 , -0.349790900 ],
133 [ 1.620216197 , -2.272201547 , 0.435153550 ],
134 [ 2.101618920 , -3.145888174 , 0.315408858 ],
135 [ 0.644520940 , -2.270442069 , 0.133172072 ]],
136 'positions 1.0':[[ -0.969652624000000 , -2.245611164000000 , -0.386822525000000 ],
137 [ -1.037789793000000 , 0.004508753000000 , -0.001131127000000 ],
138 [ -3.759261297000000 , 0.014028068000000 , -0.018375760000000 ],
139 [ -3.057727058000000 , 1.221631156000000 , 0.204402100000000 ],
140 [ -1.692392879000000 , 1.172000703000000 , 0.205277859000000 ],
141 [ -1.650068007000000 , -1.222514751000000 , -0.217981663000000 ],
142 [ -3.088264390000000 , -1.161828225000000 , -0.221825966000000 ],
143 [ -4.841300764000000 , 0.016708498000000 , -0.026892047000000 ],
144 [ -3.567221821000000 , 2.156831083000000 , 0.369386687000000 ],
145 [ -1.068064568000000 , 2.038779450000000 , 0.367771502000000 ],
146 [ -3.612088503000000 , -2.090701001000000 , -0.390563867000000 ],
147 [ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
148 [ 1.859437095454546 , 0.000000000000000 , 0.000000000000000 ],
149 [ 2.538037138454545 , -1.145324213000000 , 0.192591910000000 ],
150 [ 3.946402982454545 , -1.168677470000000 , 0.196637005000000 ],
151 [ 4.645516711454546 , 0.005477083000000 , -0.001723239000000 ],
152 [ 3.941126696454545 , 1.194447664000000 , -0.202961469000000 ],
153 [ 2.558837750454545 , 1.130328028000000 , -0.192845808000000 ],
154 [ 4.465217843454545 , -2.103975233000000 , 0.356345736000000 ],
155 [ 5.726945475454546 , -0.003103367000000 , -0.001911235000000 ],
156 [ 4.445708876454546 , 2.134632052000000 , -0.364687797000000 ],
157 [ 1.968058667454545 , 2.025258423000000 , -0.349790900000000 ],
158 [ 1.806159906454545 , -2.272201547000000 , 0.435153550000000 ],
159 [ 2.287562629454545 , -3.145888174000000 , 0.315408858000000 ],
160 [ 0.830464649454546 , -2.270442069000000 , 0.133172072000000 ]],
161 'positions 1.2':[[ -0.969652624 , -2.245611164 , -0.386822525 ],
162 [ -1.037789793 , 0.004508753 , -0.001131127 ],
163 [ -3.759261297 , 0.014028068 , -0.018375760 ],
164 [ -3.057727058 , 1.221631156 , 0.204402100 ],
165 [ -1.692392879 , 1.172000703 , 0.205277859 ],
166 [ -1.650068007 , -1.222514751 , -0.217981663 ],
167 [ -3.088264390 , -1.161828225 , -0.221825966 ],
168 [ -4.841300764 , 0.016708498 , -0.026892047 ],
169 [ -3.567221821 , 2.156831083 , 0.369386687 ],
170 [ -1.068064568 , 2.038779450 , 0.367771502 ],
171 [ -3.612088503 , -2.090701001 , -0.390563867 ],
172 [ 0.000000000 , 0.000000000 , 0.000000000 ],
173 [ 2.231324514 , 0.000000000 , 0.000000000 ],
174 [ 2.909924557 , -1.145324213 , 0.192591910 ],
175 [ 4.318290401 , -1.168677470 , 0.196637005 ],
176 [ 5.017404130 , 0.005477083 , -0.001723239 ],
177 [ 4.313014115 , 1.194447664 , -0.202961469 ],
178 [ 2.930725169 , 1.130328028 , -0.192845808 ],
179 [ 4.837105262 , -2.103975233 , 0.356345736 ],
180 [ 6.098832894 , -0.003103367 , -0.001911235 ],
181 [ 4.817596295 , 2.134632052 , -0.364687797 ],
182 [ 2.339946086 , 2.025258423 , -0.349790900 ],
183 [ 2.178047325 , -2.272201547 , 0.435153550 ],
184 [ 2.659450048 , -3.145888174 , 0.315408858 ],
185 [ 1.202352068 , -2.270442069 , 0.133172072 ]],
186 'positions 1.5':[[ -0.969652624 , -2.245611164 , -0.386822525 ],
187 [ -1.037789793 , 0.004508753 , -0.001131127 ],
188 [ -3.759261297 , 0.014028068 , -0.018375760 ],
189 [ -3.057727058 , 1.221631156 , 0.204402100 ],
190 [ -1.692392879 , 1.172000703 , 0.205277859 ],
191 [ -1.650068007 , -1.222514751 , -0.217981663 ],
192 [ -3.088264390 , -1.161828225 , -0.221825966 ],
193 [ -4.841300764 , 0.016708498 , -0.026892047 ],
194 [ -3.567221821 , 2.156831083 , 0.369386687 ],
195 [ -1.068064568 , 2.038779450 , 0.367771502 ],
196 [ -3.612088503 , -2.090701001 , -0.390563867 ],
197 [ 0.000000000 , 0.000000000 , 0.000000000 ],
198 [ 2.789155642 , 0.000000000 , 0.000000000 ],
199 [ 3.467755685 , -1.145324213 , 0.192591910 ],
200 [ 4.876121529 , -1.168677470 , 0.196637005 ],
201 [ 5.575235258 , 0.005477083 , -0.001723239 ],
202 [ 4.870845243 , 1.194447664 , -0.202961469 ],
203 [ 3.488556297 , 1.130328028 , -0.192845808 ],
204 [ 5.394936390 , -2.103975233 , 0.356345736 ],
205 [ 6.656664022 , -0.003103367 , -0.001911235 ],
206 [ 5.375427423 , 2.134632052 , -0.364687797 ],
207 [ 2.897777214 , 2.025258423 , -0.349790900 ],
208 [ 2.735878453 , -2.272201547 , 0.435153550 ],
209 [ 3.217281176 , -3.145888174 , 0.315408858 ],
210 [ 1.760183196 , -2.270442069 , 0.133172072 ]],
211 'positions 2.0':[[ -0.969652624 , -2.245611164 , -0.386822525 ],
212 [ -1.037789793 , 0.004508753 , -0.001131127 ],
213 [ -3.759261297 , 0.014028068 , -0.018375760 ],
214 [ -3.057727058 , 1.221631156 , 0.204402100 ],
215 [ -1.692392879 , 1.172000703 , 0.205277859 ],
216 [ -1.650068007 , -1.222514751 , -0.217981663 ],
217 [ -3.088264390 , -1.161828225 , -0.221825966 ],
218 [ -4.841300764 , 0.016708498 , -0.026892047 ],
219 [ -3.567221821 , 2.156831083 , 0.369386687 ],
220 [ -1.068064568 , 2.038779450 , 0.367771502 ],
221 [ -3.612088503 , -2.090701001 , -0.390563867 ],
222 [ 0.000000000 , 0.000000000 , 0.000000000 ],
223 [ 3.718874190 , 0.000000000 , 0.000000000 ],
224 [ 4.397474233 , -1.145324213 , 0.192591910 ],
225 [ 5.805840077 , -1.168677470 , 0.196637005 ],
226 [ 6.504953806 , 0.005477083 , -0.001723239 ],
227 [ 5.800563791 , 1.194447664 , -0.202961469 ],
228 [ 4.418274845 , 1.130328028 , -0.192845808 ],
229 [ 6.324654938 , -2.103975233 , 0.356345736 ],
230 [ 7.586382570 , -0.003103367 , -0.001911235 ],
231 [ 6.305145971 , 2.134632052 , -0.364687797 ],
232 [ 3.827495762 , 2.025258423 , -0.349790900 ],
233 [ 3.665597001 , -2.272201547 , 0.435153550 ],
234 [ 4.146999724 , -3.145888174 , 0.315408858 ],
235 [ 2.689901744 , -2.270442069 , 0.133172072 ]]},
237'Adenine-thymine_complex_stack': {
238 'description': "Complex, S22, S26, stack, dispersion bonded, nucleic base",
239 'name': "Adenine-thymine_complex_stack",
240 's26_number': "15",
241 'interaction energy CC': -0.5056,
242 'interaction energies s22x5':[-0.3465,-0.5299,-0.3569,-0.1409,-0.0399],
243 'offset': -0.0243,
244 'symbols': 'NCHNCCNHHNCHNCHNCHCCHHHCONHCOH',
245 'magmoms': None,
246 'dimer atoms': [15,15],
247 # Optimisation level: MP2/cc-pVTZ
248 'positions':[[ 0.2793014, 2.4068393, -0.6057517],
249 [ -1.0848570, 2.4457461, -0.5511608],
250 [ -1.6594403, 3.0230294, -1.2560905],
251 [ -1.5977117, 1.7179877, 0.4287543],
252 [ -0.4897255, 1.1714358, 1.0301910],
253 [ -0.3461366, 0.2914710, 2.1172343],
254 [ -1.4187090, -0.1677767, 2.8101441],
255 [ -1.2388750, -0.9594802, 3.4047578],
256 [ -2.2918734, -0.1788223, 2.3073619],
257 [ 0.8857630, -0.0700763, 2.4919494],
258 [ 1.9352348, 0.4072878, 1.7968022],
259 [ 2.9060330, 0.0788414, 2.1458181],
260 [ 1.9409775, 1.2242019, 0.7402202],
261 [ 0.6952186, 1.5779858, 0.4063984],
262 [ 0.8610073, 2.8298045, -1.3104502],
263 [ 1.2754606, -0.6478993, -1.9779104],
264 [ 1.4130533, -1.5536850, -0.9550667],
265 [ 2.4258769, -1.8670780, -0.7468778],
266 [ 0.3575976, -2.0239499, -0.2530575],
267 [ 0.4821292, -3.0179494, 0.8521221],
268 [ 0.1757705, -2.5756065, 1.7986281],
269 [ -0.1601691, -3.8770412, 0.6639498],
270 [ 1.5112443, -3.3572767, 0.9513659],
271 [ -0.9684711, -1.5298112, -0.5939792],
272 [ -2.0029280, -1.8396957, -0.0199453],
273 [ -0.9956916, -0.6383870, -1.6720420],
274 [ -1.9014057, -0.2501720, -1.8985760],
275 [ 0.0684702, -0.1191762, -2.3763759],
276 [ -0.0397875, 0.7227006, -3.2531083],
277 [ 2.0853289, -0.2760176, -2.4454577]],
278 'positions 0.9':[[ 0.067390759 , 1.213806097 , -1.171192513 ],
279 [ -0.034440687 , 0.160916029 , -2.035179690 ],
280 [ -0.037909102 , 0.307694674 , -3.102311444 ],
281 [ -0.122286497 , -1.014214485 , -1.431659388 ],
282 [ -0.061278153 , -0.690156063 , -0.097738525 ],
283 [ -0.083866474 , -1.480006435 , 1.065121981 ],
284 [ -0.207551291 , -2.830167865 , 1.008466281 ],
285 [ 0.020236002 , -3.318294510 , 1.858492777 ],
286 [ 0.100823981 , -3.261839820 , 0.151791829 ],
287 [ -0.015107287 , -0.872886238 , 2.254820437 ],
288 [ 0.095534438 , 0.468473589 , 2.286592142 ],
289 [ 0.148443656 , 0.902433537 , 3.277055537 ],
290 [ 0.150791629 , 1.330817541 , 1.268232413 ],
291 [ 0.061278153 , 0.690156063 , 0.097738525 ],
292 [ 0.213123816 , 2.178532043 , -1.420082564 ],
293 [ 2.995457244 , 1.318912569 , 0.115169333 ],
294 [ 3.033773997 , 0.544134785 , 1.248235461 ],
295 [ 3.166936649 , 1.084216460 , 2.174491246 ],
296 [ 2.913123372 , -0.802036026 , 1.213306349 ],
297 [ 2.965573998 , -1.664227788 , 2.429380731 ],
298 [ 2.009790775 , -2.161867438 , 2.585037720 ],
299 [ 3.726416066 , -2.435033978 , 2.315487569 ],
300 [ 3.189128467 , -1.070628980 , 3.313538183 ],
301 [ 2.718644614 , -1.440326451 , -0.080379664 ],
302 [ 2.558245305 , -2.640081851 , -0.255033817 ],
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429'Adenine-thymine_Watson-Crick_complex': {
430 'description': "Complex, S22, S26, 2 h-bonds, double h-bond, nucleic base",
431 'name': "Adenine-thymine_Watson-Crick_complex",
432 's26_number': "07",
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435 'offset': 0.0160,
436 'symbols': 'NCCCNCNCNNHHHHHNCCCNCCOOHHHHHH',
437 'magmoms': None,
438 'dimer atoms': [15,15],
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612 [ 4.622045747 , -0.362031655 , 2.261654302 ],
613 [ 4.694940759 , 0.342506569 , -2.253367774 ],
614 [ 7.155119787 , 0.288458351 , -2.002300903 ],
615 [ 3.637704380 , 0.000000000 , 0.000000000 ],
616 [ 8.444929336 , -0.024779868 , -0.049650000 ],
617 [ 7.195760366 , 0.354841198 , 3.233018736 ],
618 [ 7.184652438 , -1.373098243 , 2.962397530 ],
619 [ 8.543112064 , -0.403617008 , 2.368385087 ]]},
621'Ammonia_dimer': {
622 'description': "Complex, S22, S26, 2 h-bonds",
623 'name': "Ammonia_dimer",
624 's26_number': "01",
625 'interaction energy CC':-0.1375,
626 'interaction energies s22x5':[-0.1045,-0.1362,-0.1023,-0.0481,-0.0156],
627 'offset': 0.0013,
628 'symbols': 'NHHHNHHH',
629 'magmoms': None,
630 'dimer atoms': [4,4],
631 # Optimisation level: CCSD(T)/cc-pVQZ
632 'positions':[[ -1.578718, -0.046611, 0.000000],
633 [ -2.158621, 0.136396, -0.809565],
634 [ -2.158621, 0.136396, 0.809565],
635 [ -0.849471, 0.658193, 0.000000],
636 [ 1.578718, 0.046611, 0.000000],
637 [ 2.158621, -0.136396, -0.809565],
638 [ 0.849471, -0.658193, 0.000000],
639 [ 2.158621, -0.136396, 0.809565]],
640 'positions 0.9':[[ -0.535020551 , -0.861570006 , 0.000000000 ],
641 [ -1.142058700 , -0.825740733 , -0.809565000 ],
642 [ -1.142058700 , -0.825740733 , 0.809565000 ],
643 [ 0.000000000 , 0.000000000 , 0.000000000 ],
644 [ 2.253621272 , 0.000000000 , 0.000000000 ],
645 [ 2.860659421 , -0.035829274 , -0.809565000 ],
646 [ 1.718600721 , -0.861570006 , 0.000000000 ],
647 [ 2.860659421 , -0.035829274 , 0.809565000 ]],
648 'positions 1.0':[[ -0.535020551000000 , -0.861570006000000 , 0.000000000000000 ],
649 [ -1.142058700000000 , -0.825740733000000 , -0.809565000000000 ],
650 [ -1.142058700000000 , -0.825740733000000 , 0.809565000000000 ],
651 [ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
652 [ 2.504023635454546 , 0.000000000000000 , 0.000000000000000 ],
653 [ 3.111061784454545 , -0.035829274000000 , -0.809565000000000 ],
654 [ 1.969003084454545 , -0.861570006000000 , 0.000000000000000 ],
655 [ 3.111061784454545 , -0.035829274000000 , 0.809565000000000 ]],
656 'positions 1.2':[[ -0.535020551 , -0.861570006 , 0.000000000 ],
657 [ -1.142058700 , -0.825740733 , -0.809565000 ],
658 [ -1.142058700 , -0.825740733 , 0.809565000 ],
659 [ 0.000000000 , 0.000000000 , 0.000000000 ],
660 [ 3.004828362 , 0.000000000 , 0.000000000 ],
661 [ 3.611866511 , -0.035829274 , -0.809565000 ],
662 [ 2.469807811 , -0.861570006 , 0.000000000 ],
663 [ 3.611866511 , -0.035829274 , 0.809565000 ]],
664 'positions 1.5':[[ -0.535020551 , -0.861570006 , 0.000000000 ],
665 [ -1.142058700 , -0.825740733 , -0.809565000 ],
666 [ -1.142058700 , -0.825740733 , 0.809565000 ],
667 [ 0.000000000 , 0.000000000 , 0.000000000 ],
668 [ 3.756035452 , 0.000000000 , 0.000000000 ],
669 [ 4.363073601 , -0.035829274 , -0.809565000 ],
670 [ 3.221014901 , -0.861570006 , 0.000000000 ],
671 [ 4.363073601 , -0.035829274 , 0.809565000 ]],
672 'positions 2.0':[[ -0.535020551 , -0.861570006 , 0.000000000 ],
673 [ -1.142058700 , -0.825740733 , -0.809565000 ],
674 [ -1.142058700 , -0.825740733 , 0.809565000 ],
675 [ 0.000000000 , 0.000000000 , 0.000000000 ],
676 [ 5.008047270 , 0.000000000 , 0.000000000 ],
677 [ 5.615085419 , -0.035829274 , -0.809565000 ],
678 [ 4.473026719 , -0.861570006 , 0.000000000 ],
679 [ 5.615085419 , -0.035829274 , 0.809565000 ]]},
681'Benzene-methane_complex': {
682 'description': "Complex, S22, S26, stack, dispersion bonded",
683 'name': "Benzene-methane_complex",
684 's26_number': "10",
685 'interaction energy CC':-0.0629,
686 'interaction energies s22x5':[-0.0473,-0.0650,-0.0490,-0.0208,-0.0052],
687 'offset': -0.0021,
688 'symbols': 'CCCCCCHHHHHHCHHHH',
689 'magmoms': None,
690 'dimer atoms': [12,5],
691 # Optimisation level: MP2/cc-pVTZ
692 'positions':[[ 1.3932178, 0.0362913, -0.6332803],
693 [ 0.7280364, -1.1884015, -0.6333017],
694 [ -0.6651797, -1.2247077, -0.6332803],
695 [ -1.3932041, -0.0362972, -0.6333017],
696 [ -0.7280381, 1.1884163, -0.6332803],
697 [ 0.6651677, 1.2246987, -0.6333017],
698 [ 2.4742737, 0.0644484, -0.6317240],
699 [ 1.2929588, -2.1105409, -0.6317401],
700 [ -1.1813229, -2.1750081, -0.6317240],
701 [ -2.4742614, -0.0644647, -0.6317401],
702 [ -1.2929508, 2.1105596, -0.6317240],
703 [ 1.1813026, 2.1750056, -0.6317401],
704 [ 0.0000000, 0.0000000, 3.0826195],
705 [ 0.5868776, 0.8381742, 3.4463772],
706 [ -1.0193189, 0.0891638, 3.4463772],
707 [ 0.0000000, 0.0000000, 1.9966697],
708 [ 0.4324413, -0.9273380, 3.446377]],
709 'positions 0.9':[[ 0.000011002 , 0.036291078 , -1.393218002 ],
710 [ -0.000011075 , -1.188401879 , -0.728035925 ],
711 [ 0.000010922 , -1.224707791 , 0.665180078 ],
712 [ -0.000011002 , -0.036296745 , 1.393204002 ],
713 [ 0.000011075 , 1.188416213 , 0.728037925 ],
714 [ -0.000010922 , 1.224699125 , -0.665168078 ],
715 [ 0.001567004 , 0.064448010 , -2.474274004 ],
716 [ 0.001550866 , -2.110540915 , -1.292958866 ],
717 [ 0.001566862 , -2.175007759 , 1.181323138 ],
718 [ 0.001550996 , -0.064464677 , 2.474261004 ],
719 [ 0.001567134 , 2.110560249 , 1.292950866 ],
720 [ 0.001551138 , 2.175006092 , -1.181303138 ],
721 [ 3.452913900 , -0.000000069 , 0.000000000 ],
722 [ 3.816671953 , 0.838173871 , -0.586878053 ],
723 [ 3.816671906 , 0.089163973 , 1.019318994 ],
724 [ 2.366964900 , 0.000000000 , 0.000000000 ],
725 [ 3.816671841 , -0.927338119 , -0.432440941 ]],
726 'positions 1.0':[[ 0.000011002000000 , 0.036291078000000 , -1.393218002000000 ],
727 [ -0.000011075000000 , -1.188401879000000 , -0.728035925000000 ],
728 [ 0.000010922000000 , -1.224707791000000 , 0.665180078000000 ],
729 [ -0.000011002000000 , -0.036296745000000 , 1.393204002000000 ],
730 [ 0.000011075000000 , 1.188416213000000 , 0.728037925000000 ],
731 [ -0.000010922000000 , 1.224699125000000 , -0.665168078000000 ],
732 [ 0.001567004000000 , 0.064448010000000 , -2.474274004000000 ],
733 [ 0.001550866000000 , -2.110540915000000 , -1.292958866000000 ],
734 [ 0.001566862000000 , -2.175007759000000 , 1.181323138000000 ],
735 [ 0.001550996000000 , -0.064464677000000 , 2.474261004000000 ],
736 [ 0.001567134000000 , 2.110560249000000 , 1.292950866000000 ],
737 [ 0.001551138000000 , 2.175006092000000 , -1.181303138000000 ],
738 [ 3.715910000000000 , -0.000000069000000 , 0.000000000000000 ],
739 [ 4.079668053000000 , 0.838173871000000 , -0.586878053000000 ],
740 [ 4.079668005999999 , 0.089163973000000 , 1.019318994000000 ],
741 [ 2.629961000000000 , 0.000000000000000 , 0.000000000000000 ],
742 [ 4.079667940999999 , -0.927338119000000 , -0.432440941000000 ]],
743 'positions 1.2':[[ 0.000011002 , 0.036291078 , -1.393218002 ],
744 [ -0.000011075 , -1.188401879 , -0.728035925 ],
745 [ 0.000010922 , -1.224707791 , 0.665180078 ],
746 [ -0.000011002 , -0.036296745 , 1.393204002 ],
747 [ 0.000011075 , 1.188416213 , 0.728037925 ],
748 [ -0.000010922 , 1.224699125 , -0.665168078 ],
749 [ 0.001567004 , 0.064448010 , -2.474274004 ],
750 [ 0.001550866 , -2.110540915 , -1.292958866 ],
751 [ 0.001566862 , -2.175007759 , 1.181323138 ],
752 [ 0.001550996 , -0.064464677 , 2.474261004 ],
753 [ 0.001567134 , 2.110560249 , 1.292950866 ],
754 [ 0.001551138 , 2.175006092 , -1.181303138 ],
755 [ 4.241902200 , -0.000000069 , 0.000000000 ],
756 [ 4.605660253 , 0.838173871 , -0.586878053 ],
757 [ 4.605660206 , 0.089163973 , 1.019318994 ],
758 [ 3.155953200 , 0.000000000 , 0.000000000 ],
759 [ 4.605660141 , -0.927338119 , -0.432440941 ]],
760 'positions 1.5':[[ 0.000011002 , 0.036291078 , -1.393218002 ],
761 [ -0.000011075 , -1.188401879 , -0.728035925 ],
762 [ 0.000010922 , -1.224707791 , 0.665180078 ],
763 [ -0.000011002 , -0.036296745 , 1.393204002 ],
764 [ 0.000011075 , 1.188416213 , 0.728037925 ],
765 [ -0.000010922 , 1.224699125 , -0.665168078 ],
766 [ 0.001567004 , 0.064448010 , -2.474274004 ],
767 [ 0.001550866 , -2.110540915 , -1.292958866 ],
768 [ 0.001566862 , -2.175007759 , 1.181323138 ],
769 [ 0.001550996 , -0.064464677 , 2.474261004 ],
770 [ 0.001567134 , 2.110560249 , 1.292950866 ],
771 [ 0.001551138 , 2.175006092 , -1.181303138 ],
772 [ 5.030890500 , -0.000000069 , 0.000000000 ],
773 [ 5.394648553 , 0.838173871 , -0.586878053 ],
774 [ 5.394648506 , 0.089163973 , 1.019318994 ],
775 [ 3.944941500 , 0.000000000 , 0.000000000 ],
776 [ 5.394648441 , -0.927338119 , -0.432440941 ]],
777 'positions 2.0':[[ 0.000011002 , 0.036291078 , -1.393218002 ],
778 [ -0.000011075 , -1.188401879 , -0.728035925 ],
779 [ 0.000010922 , -1.224707791 , 0.665180078 ],
780 [ -0.000011002 , -0.036296745 , 1.393204002 ],
781 [ 0.000011075 , 1.188416213 , 0.728037925 ],
782 [ -0.000010922 , 1.224699125 , -0.665168078 ],
783 [ 0.001567004 , 0.064448010 , -2.474274004 ],
784 [ 0.001550866 , -2.110540915 , -1.292958866 ],
785 [ 0.001566862 , -2.175007759 , 1.181323138 ],
786 [ 0.001550996 , -0.064464677 , 2.474261004 ],
787 [ 0.001567134 , 2.110560249 , 1.292950866 ],
788 [ 0.001551138 , 2.175006092 , -1.181303138 ],
789 [ 6.345871000 , -0.000000069 , 0.000000000 ],
790 [ 6.709629053 , 0.838173871 , -0.586878053 ],
791 [ 6.709629006 , 0.089163973 , 1.019318994 ],
792 [ 5.259922000 , 0.000000000 , 0.000000000 ],
793 [ 6.709628941 , -0.927338119 , -0.432440941 ]]},
795'Benzene-ammonia_complex': {
796 'description': "Complex, S22, S26",
797 'name': "Benzene-ammonia_complex",
798 's26_number': "18",
799 'interaction energy CC':-0.1006,
800 'interaction energies s22x5':[-0.0885,-0.1019,-0.0759,-0.0369,-0.0121],
801 'offset': -0.0013,
802 'symbols': 'CCCCCCHHHHHHNHHH',
803 'magmoms': None,
804 'dimer atoms': [12,4],
805 # Optimisation level: MP2/cc-pVTZ
806 'positions':[[ -0.7392810, 0.5158785, -1.2071079],
807 [ -1.4261442, 0.3965455, 0.0000000],
808 [ -0.7392810, 0.5158785, 1.2071079],
809 [ 0.6342269, 0.7546398, 1.2070735],
810 [ 1.3210434, 0.8737566, 0.0000000],
811 [ 0.6342269, 0.7546398, -1.2070735],
812 [ -1.2719495, 0.4206316, -2.1432894],
813 [ -2.4902205, 0.2052381, 0.0000000],
814 [ -1.2719495, 0.4206316, 2.1432894],
815 [ 1.1668005, 0.8474885, 2.1436950],
816 [ 2.3863585, 1.0596312, 0.0000000],
817 [ 1.1668005, 0.8474885, -2.1436950],
818 [ 0.1803930, -2.9491231, 0.0000000],
819 [ 0.7595495, -3.1459477, -0.8060729],
820 [ 0.7595495, -3.1459477, 0.8060729],
821 [ 0.0444167, -1.9449399, 0.0000000]],
822 'positions 0.9':[[ 0.000000000 , 0.000000000 , -1.207108000 ],
823 [ -0.094723910 , -0.690687169 , 0.000000000 ],
824 [ 0.000000000 , 0.000000000 , 1.207108000 ],
825 [ 0.189293052 , 1.381194838 , 1.207073000 ],
826 [ 0.284209467 , 2.071771374 , 0.000000000 ],
827 [ 0.189293052 , 1.381194838 , -1.207073000 ],
828 [ -0.070884435 , -0.536454706 , -2.143289000 ],
829 [ -0.235335157 , -1.762640796 , 0.000000000 ],
830 [ -0.070884435 , -0.536454706 , 2.143289000 ],
831 [ 0.262434233 , 1.916830087 , 2.143695000 ],
832 [ 0.430373810 , 3.143257869 , 0.000000000 ],
833 [ 0.262434233 , 1.916830087 , -2.143695000 ],
834 [ 3.322432676 , -0.175158455 , 0.000000000 ],
835 [ 3.685723470 , 0.316960994 , -0.806073000 ],
836 [ 3.685723470 , 0.316960994 , 0.806073000 ],
837 [ 2.324338249 , 0.000000000 , 0.000000000 ]],
838 'positions 1.0':[[ 0.000000000000000 , 0.000000000000000 , -1.207108000000000 ],
839 [ -0.094723910000000 , -0.690687169000000 , 0.000000000000000 ],
840 [ 0.000000000000000 , 0.000000000000000 , 1.207108000000000 ],
841 [ 0.189293052000000 , 1.381194838000000 , 1.207073000000000 ],
842 [ 0.284209467000000 , 2.071771374000000 , 0.000000000000000 ],
843 [ 0.189293052000000 , 1.381194838000000 , -1.207073000000000 ],
844 [ -0.070884435000000 , -0.536454706000000 , -2.143289000000000 ],
845 [ -0.235335157000000 , -1.762640796000000 , 0.000000000000000 ],
846 [ -0.070884435000000 , -0.536454706000000 , 2.143289000000000 ],
847 [ 0.262434233000000 , 1.916830087000000 , 2.143695000000000 ],
848 [ 0.430373810000000 , 3.143257869000000 , 0.000000000000000 ],
849 [ 0.262434233000000 , 1.916830087000000 , -2.143695000000000 ],
850 [ 3.580692481363636 , -0.175158455000000 , 0.000000000000000 ],
851 [ 3.943983275363637 , 0.316960994000000 , -0.806073000000000 ],
852 [ 3.943983275363637 , 0.316960994000000 , 0.806073000000000 ],
853 [ 2.582598054363637 , 0.000000000000000 , 0.000000000000000 ]],
854 'positions 1.2':[[ 0.000000000 , 0.000000000 , -1.207108000 ],
855 [ -0.094723910 , -0.690687169 , 0.000000000 ],
856 [ 0.000000000 , 0.000000000 , 1.207108000 ],
857 [ 0.189293052 , 1.381194838 , 1.207073000 ],
858 [ 0.284209467 , 2.071771374 , 0.000000000 ],
859 [ 0.189293052 , 1.381194838 , -1.207073000 ],
860 [ -0.070884435 , -0.536454706 , -2.143289000 ],
861 [ -0.235335157 , -1.762640796 , 0.000000000 ],
862 [ -0.070884435 , -0.536454706 , 2.143289000 ],
863 [ 0.262434233 , 1.916830087 , 2.143695000 ],
864 [ 0.430373810 , 3.143257869 , 0.000000000 ],
865 [ 0.262434233 , 1.916830087 , -2.143695000 ],
866 [ 4.097212092 , -0.175158455 , 0.000000000 ],
867 [ 4.460502886 , 0.316960994 , -0.806073000 ],
868 [ 4.460502886 , 0.316960994 , 0.806073000 ],
869 [ 3.099117665 , 0.000000000 , 0.000000000 ]],
870 'positions 1.5':[[ 0.000000000 , 0.000000000 , -1.207108000 ],
871 [ -0.094723910 , -0.690687169 , 0.000000000 ],
872 [ 0.000000000 , 0.000000000 , 1.207108000 ],
873 [ 0.189293052 , 1.381194838 , 1.207073000 ],
874 [ 0.284209467 , 2.071771374 , 0.000000000 ],
875 [ 0.189293052 , 1.381194838 , -1.207073000 ],
876 [ -0.070884435 , -0.536454706 , -2.143289000 ],
877 [ -0.235335157 , -1.762640796 , 0.000000000 ],
878 [ -0.070884435 , -0.536454706 , 2.143289000 ],
879 [ 0.262434233 , 1.916830087 , 2.143695000 ],
880 [ 0.430373810 , 3.143257869 , 0.000000000 ],
881 [ 0.262434233 , 1.916830087 , -2.143695000 ],
882 [ 4.871991508 , -0.175158455 , 0.000000000 ],
883 [ 5.235282302 , 0.316960994 , -0.806073000 ],
884 [ 5.235282302 , 0.316960994 , 0.806073000 ],
885 [ 3.873897081 , 0.000000000 , 0.000000000 ]],
886 'positions 2.0':[[ 0.000000000 , 0.000000000 , -1.207108000 ],
887 [ -0.094723910 , -0.690687169 , 0.000000000 ],
888 [ 0.000000000 , 0.000000000 , 1.207108000 ],
889 [ 0.189293052 , 1.381194838 , 1.207073000 ],
890 [ 0.284209467 , 2.071771374 , 0.000000000 ],
891 [ 0.189293052 , 1.381194838 , -1.207073000 ],
892 [ -0.070884435 , -0.536454706 , -2.143289000 ],
893 [ -0.235335157 , -1.762640796 , 0.000000000 ],
894 [ -0.070884435 , -0.536454706 , 2.143289000 ],
895 [ 0.262434233 , 1.916830087 , 2.143695000 ],
896 [ 0.430373810 , 3.143257869 , 0.000000000 ],
897 [ 0.262434233 , 1.916830087 , -2.143695000 ],
898 [ 6.163290535 , -0.175158455 , 0.000000000 ],
899 [ 6.526581329 , 0.316960994 , -0.806073000 ],
900 [ 6.526581329 , 0.316960994 , 0.806073000 ],
901 [ 5.165196108 , 0.000000000 , 0.000000000 ]]},
903'Benzene_dimer_parallel_displaced': {
904 'description': "Complex, S22, S26, stack, dispersion bonded",
905 'name': "Benzene_dimer_parallel_displaced",
906 's26_number': "11",
907 'interaction energy CC':-0.1136,
908 'interaction energies s22x5':[-0.0065,-0.1219,-0.0833,-0.0230,-0.0030],
909 'offset': -0.0083,
910 'symbols': 'CCCCCCHHHHHHCCCCCCHHHHHH',
911 'magmoms': None,
912 'dimer atoms': [12,12],
913 # Optimisation level: MP2/cc-pVTZ
914 'positions':[[ -1.0478252, -1.4216736, 0.0000000],
915 [ -1.4545034, -0.8554459, 1.2062048],
916 [ -1.4545034, -0.8554459, -1.2062048],
917 [ -2.2667970, 0.2771610, 1.2069539],
918 [ -2.6714781, 0.8450211, 0.0000000],
919 [ -2.2667970, 0.2771610, -1.2069539],
920 [ -1.1338534, -1.2920593, -2.1423150],
921 [ -2.5824943, 0.7163066, -2.1437977],
922 [ -3.3030422, 1.7232700, 0.0000000],
923 [ -2.5824943, 0.7163066, 2.1437977],
924 [ -1.1338534, -1.2920593, 2.1423150],
925 [ -0.4060253, -2.2919049, 0.0000000],
926 [ 1.0478252, 1.4216736, 0.0000000],
927 [ 1.4545034, 0.8554459, -1.2062048],
928 [ 1.4545034, 0.8554459, 1.2062048],
929 [ 2.2667970, -0.2771610, -1.2069539],
930 [ 2.6714781, -0.8450211, 0.0000000],
931 [ 2.2667970, -0.2771610, 1.2069539],
932 [ 0.4060253, 2.2919049, 0.0000000],
933 [ 1.1338534, 1.2920593, 2.1423150],
934 [ 2.5824943, -0.7163066, 2.1437977],
935 [ 3.3030422, -1.7232700, 0.0000000],
936 [ 2.5824943, -0.7163066, -2.1437977],
937 [ 1.1338534, 1.2920593, -2.1423150]],
938 'positions 0.9':[[ 0.629051507 , -1.244058476 , 0.000000000 ],
939 [ 0.314072291 , -0.622134657 , 1.206205000 ],
940 [ 0.314072291 , -0.622134657 , -1.206205000 ],
941 [ -0.314813547 , 0.621699240 , 1.206954000 ],
942 [ -0.627568995 , 1.244929310 , 0.000000000 ],
943 [ -0.314813547 , 0.621699240 , -1.206954000 ],
944 [ 0.563930576 , -1.102778154 , -2.142315000 ],
945 [ -0.559388819 , 1.104085746 , -2.143798000 ],
946 [ -1.116894124 , 2.209685917 , 0.000000000 ],
947 [ -0.559388819 , 1.104085746 , 2.143798000 ],
948 [ 0.563930576 , -1.102778154 , 2.142315000 ],
949 [ 1.129721711 , -2.202462660 , 0.000000000 ],
950 [ 2.759649224 , 1.244058476 , 0.000000000 ],
951 [ 3.074628440 , 0.622134657 , -1.206205000 ],
952 [ 3.074628440 , 0.622134657 , 1.206205000 ],
953 [ 3.703514278 , -0.621699240 , -1.206954000 ],
954 [ 4.016269727 , -1.244929310 , 0.000000000 ],
955 [ 3.703514278 , -0.621699240 , 1.206954000 ],
956 [ 2.258979020 , 2.202462660 , 0.000000000 ],
957 [ 2.824770156 , 1.102778154 , 2.142315000 ],
958 [ 3.948089550 , -1.104085746 , 2.143798000 ],
959 [ 4.505594855 , -2.209685917 , 0.000000000 ],
960 [ 3.948089550 , -1.104085746 , -2.143798000 ],
961 [ 2.824770156 , 1.102778154 , -2.142315000 ]],
962 'positions 1.0':[[ 0.629051507000000 , -1.244058476000000 , 0.000000000000000 ],
963 [ 0.314072291000000 , -0.622134657000000 , 1.206205000000000 ],
964 [ 0.314072291000000 , -0.622134657000000 , -1.206205000000000 ],
965 [ -0.314813547000000 , 0.621699240000000 , 1.206954000000000 ],
966 [ -0.627568995000000 , 1.244929310000000 , 0.000000000000000 ],
967 [ -0.314813547000000 , 0.621699240000000 , -1.206954000000000 ],
968 [ 0.563930576000000 , -1.102778154000000 , -2.142315000000000 ],
969 [ -0.559388819000000 , 1.104085746000000 , -2.143798000000000 ],
970 [ -1.116894124000000 , 2.209685917000000 , 0.000000000000000 ],
971 [ -0.559388819000000 , 1.104085746000000 , 2.143798000000000 ],
972 [ 0.563930576000000 , -1.102778154000000 , 2.142315000000000 ],
973 [ 1.129721711000000 , -2.202462660000000 , 0.000000000000000 ],
974 [ 3.136171527545454 , 1.244058476000000 , 0.000000000000000 ],
975 [ 3.451150743545455 , 0.622134657000000 , -1.206205000000000 ],
976 [ 3.451150743545455 , 0.622134657000000 , 1.206205000000000 ],
977 [ 4.080036581545454 , -0.621699240000000 , -1.206954000000000 ],
978 [ 4.392792030545455 , -1.244929310000000 , 0.000000000000000 ],
979 [ 4.080036581545454 , -0.621699240000000 , 1.206954000000000 ],
980 [ 2.635501323545455 , 2.202462660000000 , 0.000000000000000 ],
981 [ 3.201292459545455 , 1.102778154000000 , 2.142315000000000 ],
982 [ 4.324611853545455 , -1.104085746000000 , 2.143798000000000 ],
983 [ 4.882117158545454 , -2.209685917000000 , 0.000000000000000 ],
984 [ 4.324611853545455 , -1.104085746000000 , -2.143798000000000 ],
985 [ 3.201292459545455 , 1.102778154000000 , -2.142315000000000 ]],
986 'positions 1.2':[[ 0.629051507 , -1.244058476 , 0.000000000 ],
987 [ 0.314072291 , -0.622134657 , 1.206205000 ],
988 [ 0.314072291 , -0.622134657 , -1.206205000 ],
989 [ -0.314813547 , 0.621699240 , 1.206954000 ],
990 [ -0.627568995 , 1.244929310 , 0.000000000 ],
991 [ -0.314813547 , 0.621699240 , -1.206954000 ],
992 [ 0.563930576 , -1.102778154 , -2.142315000 ],
993 [ -0.559388819 , 1.104085746 , -2.143798000 ],
994 [ -1.116894124 , 2.209685917 , 0.000000000 ],
995 [ -0.559388819 , 1.104085746 , 2.143798000 ],
996 [ 0.563930576 , -1.102778154 , 2.142315000 ],
997 [ 1.129721711 , -2.202462660 , 0.000000000 ],
998 [ 3.889216135 , 1.244058476 , 0.000000000 ],
999 [ 4.204195351 , 0.622134657 , -1.206205000 ],
1000 [ 4.204195351 , 0.622134657 , 1.206205000 ],
1001 [ 4.833081189 , -0.621699240 , -1.206954000 ],
1002 [ 5.145836638 , -1.244929310 , 0.000000000 ],
1003 [ 4.833081189 , -0.621699240 , 1.206954000 ],
1004 [ 3.388545931 , 2.202462660 , 0.000000000 ],
1005 [ 3.954337067 , 1.102778154 , 2.142315000 ],
1006 [ 5.077656461 , -1.104085746 , 2.143798000 ],
1007 [ 5.635161766 , -2.209685917 , 0.000000000 ],
1008 [ 5.077656461 , -1.104085746 , -2.143798000 ],
1009 [ 3.954337067 , 1.102778154 , -2.142315000 ]],
1010 'positions 1.5':[[ 0.629051507 , -1.244058476 , 0.000000000 ],
1011 [ 0.314072291 , -0.622134657 , 1.206205000 ],
1012 [ 0.314072291 , -0.622134657 , -1.206205000 ],
1013 [ -0.314813547 , 0.621699240 , 1.206954000 ],
1014 [ -0.627568995 , 1.244929310 , 0.000000000 ],
1015 [ -0.314813547 , 0.621699240 , -1.206954000 ],
1016 [ 0.563930576 , -1.102778154 , -2.142315000 ],
1017 [ -0.559388819 , 1.104085746 , -2.143798000 ],
1018 [ -1.116894124 , 2.209685917 , 0.000000000 ],
1019 [ -0.559388819 , 1.104085746 , 2.143798000 ],
1020 [ 0.563930576 , -1.102778154 , 2.142315000 ],
1021 [ 1.129721711 , -2.202462660 , 0.000000000 ],
1022 [ 5.018783046 , 1.244058476 , 0.000000000 ],
1023 [ 5.333762262 , 0.622134657 , -1.206205000 ],
1024 [ 5.333762262 , 0.622134657 , 1.206205000 ],
1025 [ 5.962648100 , -0.621699240 , -1.206954000 ],
1026 [ 6.275403549 , -1.244929310 , 0.000000000 ],
1027 [ 5.962648100 , -0.621699240 , 1.206954000 ],
1028 [ 4.518112842 , 2.202462660 , 0.000000000 ],
1029 [ 5.083903978 , 1.102778154 , 2.142315000 ],
1030 [ 6.207223372 , -1.104085746 , 2.143798000 ],
1031 [ 6.764728677 , -2.209685917 , 0.000000000 ],
1032 [ 6.207223372 , -1.104085746 , -2.143798000 ],
1033 [ 5.083903978 , 1.102778154 , -2.142315000 ]],
1034 'positions 2.0':[[ 0.629051507 , -1.244058476 , 0.000000000 ],
1035 [ 0.314072291 , -0.622134657 , 1.206205000 ],
1036 [ 0.314072291 , -0.622134657 , -1.206205000 ],
1037 [ -0.314813547 , 0.621699240 , 1.206954000 ],
1038 [ -0.627568995 , 1.244929310 , 0.000000000 ],
1039 [ -0.314813547 , 0.621699240 , -1.206954000 ],
1040 [ 0.563930576 , -1.102778154 , -2.142315000 ],
1041 [ -0.559388819 , 1.104085746 , -2.143798000 ],
1042 [ -1.116894124 , 2.209685917 , 0.000000000 ],
1043 [ -0.559388819 , 1.104085746 , 2.143798000 ],
1044 [ 0.563930576 , -1.102778154 , 2.142315000 ],
1045 [ 1.129721711 , -2.202462660 , 0.000000000 ],
1046 [ 6.901394563 , 1.244058476 , 0.000000000 ],
1047 [ 7.216373779 , 0.622134657 , -1.206205000 ],
1048 [ 7.216373779 , 0.622134657 , 1.206205000 ],
1049 [ 7.845259617 , -0.621699240 , -1.206954000 ],
1050 [ 8.158015066 , -1.244929310 , 0.000000000 ],
1051 [ 7.845259617 , -0.621699240 , 1.206954000 ],
1052 [ 6.400724359 , 2.202462660 , 0.000000000 ],
1053 [ 6.966515495 , 1.102778154 , 2.142315000 ],
1054 [ 8.089834889 , -1.104085746 , 2.143798000 ],
1055 [ 8.647340194 , -2.209685917 , 0.000000000 ],
1056 [ 8.089834889 , -1.104085746 , -2.143798000 ],
1057 [ 6.966515495 , 1.102778154 , -2.142315000 ]]},
1059'Benzene_dimer_T-shaped': {
1060 'description': "Complex, S22, S26",
1061 'name': "Benzene_dimer_T-shaped",
1062 's26_number': "20",
1063 'interaction energy CC':-0.1175,
1064 'interaction energies s22x5':[-0.0954,-0.1214,-0.0976,-0.0486,-0.0152],
1065 'offset': -0.0039,
1066 'symbols': 'CCCCCCHHHHHHCCCCCCHHHHHH',
1067 'magmoms': None,
1068 'dimer atoms': [12,12],
1069 # Optimisation level: MP2/cc-pVTZ
1070 'positions':[[ 0.0000000, 0.0000000, 1.0590353],
1071 [ 0.0000000, -1.2060084, 1.7576742],
1072 [ 0.0000000, -1.2071767, 3.1515905],
1073 [ 0.0000000, 0.0000000, 3.8485751],
1074 [ 0.0000000, 1.2071767, 3.1515905],
1075 [ 0.0000000, 1.2060084, 1.7576742],
1076 [ 0.0000000, 0.0000000, -0.0215805],
1077 [ 0.0000000, -2.1416387, 1.2144217],
1078 [ 0.0000000, -2.1435657, 3.6929953],
1079 [ 0.0000000, 0.0000000, 4.9301499],
1080 [ 0.0000000, 2.1435657, 3.6929953],
1081 [ 0.0000000, 2.1416387, 1.2144217],
1082 [ -1.3940633, 0.0000000, -2.4541524],
1083 [ -0.6970468, 1.2072378, -2.4546277],
1084 [ 0.6970468, 1.2072378, -2.4546277],
1085 [ 1.3940633, 0.0000000, -2.4541524],
1086 [ 0.6970468, -1.2072378, -2.4546277],
1087 [ -0.6970468, -1.2072378, -2.4546277],
1088 [ -2.4753995, 0.0000000, -2.4503221],
1089 [ -1.2382321, 2.1435655, -2.4536764],
1090 [ 1.2382321, 2.1435655, -2.4536764],
1091 [ 2.4753995, 0.0000000, -2.4503221],
1092 [ 1.2382321, -2.1435655, -2.4536764],
1093 [ -1.2382321, -2.1435655, -2.4536764]],
1094 'positions 0.9':[[ -1.080615000 , 0.000000000 , 0.000000000 ],
1095 [ -1.779254000 , -1.206008000 , 0.000000000 ],
1096 [ -3.173171000 , -1.207177000 , 0.000000000 ],
1097 [ -3.870155000 , 0.000000000 , 0.000000000 ],
1098 [ -3.173171000 , 1.207177000 , 0.000000000 ],
1099 [ -1.779254000 , 1.206008000 , 0.000000000 ],
1100 [ 0.000000000 , 0.000000000 , 0.000000000 ],
1101 [ -1.236002000 , -2.141639000 , 0.000000000 ],
1102 [ -3.714575000 , -2.143566000 , 0.000000000 ],
1103 [ -4.951730000 , 0.000000000 , 0.000000000 ],
1104 [ -3.714575000 , 2.143566000 , 0.000000000 ],
1105 [ -1.236002000 , 2.141639000 , 0.000000000 ],
1106 [ 2.189283067 , 0.000000000 , -1.394063000 ],
1107 [ 2.189759067 , 1.207238000 , -0.697047000 ],
1108 [ 2.189759067 , 1.207238000 , 0.697047000 ],
1109 [ 2.189283067 , 0.000000000 , 1.394063000 ],
1110 [ 2.189759067 , -1.207238000 , 0.697047000 ],
1111 [ 2.189759067 , -1.207238000 , -0.697047000 ],
1112 [ 2.185453067 , 0.000000000 , -2.475399000 ],
1113 [ 2.188807067 , 2.143565000 , -1.238232000 ],
1114 [ 2.188807067 , 2.143565000 , 1.238232000 ],
1115 [ 2.185453067 , 0.000000000 , 2.475399000 ],
1116 [ 2.188807067 , -2.143565000 , 1.238232000 ],
1117 [ 2.188807067 , -2.143565000 , -1.238232000 ]],
1118 'positions 1.0':[[ -1.080615000000000 , 0.000000000000000 , 0.000000000000000 ],
1119 [ -1.779254000000000 , -1.206008000000000 , 0.000000000000000 ],
1120 [ -3.173171000000000 , -1.207177000000000 , 0.000000000000000 ],
1121 [ -3.870155000000000 , 0.000000000000000 , 0.000000000000000 ],
1122 [ -3.173171000000000 , 1.207177000000000 , 0.000000000000000 ],
1123 [ -1.779254000000000 , 1.206008000000000 , 0.000000000000000 ],
1124 [ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
1125 [ -1.236002000000000 , -2.141639000000000 , 0.000000000000000 ],
1126 [ -3.714575000000000 , -2.143566000000000 , 0.000000000000000 ],
1127 [ -4.951730000000000 , 0.000000000000000 , 0.000000000000000 ],
1128 [ -3.714575000000000 , 2.143566000000000 , 0.000000000000000 ],
1129 [ -1.236002000000000 , 2.141639000000000 , 0.000000000000000 ],
1130 [ 2.432572000272727 , 0.000000000000000 , -1.394063000000000 ],
1131 [ 2.433048000272727 , 1.207238000000000 , -0.697047000000000 ],
1132 [ 2.433048000272727 , 1.207238000000000 , 0.697047000000000 ],
1133 [ 2.432572000272727 , 0.000000000000000 , 1.394063000000000 ],
1134 [ 2.433048000272727 , -1.207238000000000 , 0.697047000000000 ],
1135 [ 2.433048000272727 , -1.207238000000000 , -0.697047000000000 ],
1136 [ 2.428742000272727 , 0.000000000000000 , -2.475399000000000 ],
1137 [ 2.432096000272727 , 2.143565000000000 , -1.238232000000000 ],
1138 [ 2.432096000272727 , 2.143565000000000 , 1.238232000000000 ],
1139 [ 2.428742000272727 , 0.000000000000000 , 2.475399000000000 ],
1140 [ 2.432096000272727 , -2.143565000000000 , 1.238232000000000 ],
1141 [ 2.432096000272727 , -2.143565000000000 , -1.238232000000000 ]],
1142 'positions 1.2':[[ -1.080615000 , 0.000000000 , 0.000000000 ],
1143 [ -1.779254000 , -1.206008000 , 0.000000000 ],
1144 [ -3.173171000 , -1.207177000 , 0.000000000 ],
1145 [ -3.870155000 , 0.000000000 , 0.000000000 ],
1146 [ -3.173171000 , 1.207177000 , 0.000000000 ],
1147 [ -1.779254000 , 1.206008000 , 0.000000000 ],
1148 [ 0.000000000 , 0.000000000 , 0.000000000 ],
1149 [ -1.236002000 , -2.141639000 , 0.000000000 ],
1150 [ -3.714575000 , -2.143566000 , 0.000000000 ],
1151 [ -4.951730000 , 0.000000000 , 0.000000000 ],
1152 [ -3.714575000 , 2.143566000 , 0.000000000 ],
1153 [ -1.236002000 , 2.141639000 , 0.000000000 ],
1154 [ 2.919149867 , 0.000000000 , -1.394063000 ],
1155 [ 2.919625867 , 1.207238000 , -0.697047000 ],
1156 [ 2.919625867 , 1.207238000 , 0.697047000 ],
1157 [ 2.919149867 , 0.000000000 , 1.394063000 ],
1158 [ 2.919625867 , -1.207238000 , 0.697047000 ],
1159 [ 2.919625867 , -1.207238000 , -0.697047000 ],
1160 [ 2.915319867 , 0.000000000 , -2.475399000 ],
1161 [ 2.918673867 , 2.143565000 , -1.238232000 ],
1162 [ 2.918673867 , 2.143565000 , 1.238232000 ],
1163 [ 2.915319867 , 0.000000000 , 2.475399000 ],
1164 [ 2.918673867 , -2.143565000 , 1.238232000 ],
1165 [ 2.918673867 , -2.143565000 , -1.238232000 ]],
1166 'positions 1.5':[[ -1.080615000 , 0.000000000 , 0.000000000 ],
1167 [ -1.779254000 , -1.206008000 , 0.000000000 ],
1168 [ -3.173171000 , -1.207177000 , 0.000000000 ],
1169 [ -3.870155000 , 0.000000000 , 0.000000000 ],
1170 [ -3.173171000 , 1.207177000 , 0.000000000 ],
1171 [ -1.779254000 , 1.206008000 , 0.000000000 ],
1172 [ 0.000000000 , 0.000000000 , 0.000000000 ],
1173 [ -1.236002000 , -2.141639000 , 0.000000000 ],
1174 [ -3.714575000 , -2.143566000 , 0.000000000 ],
1175 [ -4.951730000 , 0.000000000 , 0.000000000 ],
1176 [ -3.714575000 , 2.143566000 , 0.000000000 ],
1177 [ -1.236002000 , 2.141639000 , 0.000000000 ],
1178 [ 3.649016667 , 0.000000000 , -1.394063000 ],
1179 [ 3.649492667 , 1.207238000 , -0.697047000 ],
1180 [ 3.649492667 , 1.207238000 , 0.697047000 ],
1181 [ 3.649016667 , 0.000000000 , 1.394063000 ],
1182 [ 3.649492667 , -1.207238000 , 0.697047000 ],
1183 [ 3.649492667 , -1.207238000 , -0.697047000 ],
1184 [ 3.645186667 , 0.000000000 , -2.475399000 ],
1185 [ 3.648540667 , 2.143565000 , -1.238232000 ],
1186 [ 3.648540667 , 2.143565000 , 1.238232000 ],
1187 [ 3.645186667 , 0.000000000 , 2.475399000 ],
1188 [ 3.648540667 , -2.143565000 , 1.238232000 ],
1189 [ 3.648540667 , -2.143565000 , -1.238232000 ]],
1190 'positions 2.0':[[ -1.080615000 , 0.000000000 , 0.000000000 ],
1191 [ -1.779254000 , -1.206008000 , 0.000000000 ],
1192 [ -3.173171000 , -1.207177000 , 0.000000000 ],
1193 [ -3.870155000 , 0.000000000 , 0.000000000 ],
1194 [ -3.173171000 , 1.207177000 , 0.000000000 ],
1195 [ -1.779254000 , 1.206008000 , 0.000000000 ],
1196 [ 0.000000000 , 0.000000000 , 0.000000000 ],
1197 [ -1.236002000 , -2.141639000 , 0.000000000 ],
1198 [ -3.714575000 , -2.143566000 , 0.000000000 ],
1199 [ -4.951730000 , 0.000000000 , 0.000000000 ],
1200 [ -3.714575000 , 2.143566000 , 0.000000000 ],
1201 [ -1.236002000 , 2.141639000 , 0.000000000 ],
1202 [ 4.865461333 , 0.000000000 , -1.394063000 ],
1203 [ 4.865937333 , 1.207238000 , -0.697047000 ],
1204 [ 4.865937333 , 1.207238000 , 0.697047000 ],
1205 [ 4.865461333 , 0.000000000 , 1.394063000 ],
1206 [ 4.865937333 , -1.207238000 , 0.697047000 ],
1207 [ 4.865937333 , -1.207238000 , -0.697047000 ],
1208 [ 4.861631333 , 0.000000000 , -2.475399000 ],
1209 [ 4.864985333 , 2.143565000 , -1.238232000 ],
1210 [ 4.864985333 , 2.143565000 , 1.238232000 ],
1211 [ 4.861631333 , 0.000000000 , 2.475399000 ],
1212 [ 4.864985333 , -2.143565000 , 1.238232000 ],
1213 [ 4.864985333 , -2.143565000 , -1.238232000 ]]},
1215'Benzene-HCN_complex': {
1216 'description': "Complex, S22, S26",
1217 'name': "Benzene-HCN_complex",
1218 's26_number': "19",
1219 'interaction energy CC':-0.1973,
1220 'interaction energies s22x5':[-0.1743,-0.1960,-0.1596,-0.0906,-0.0369],
1221 'offset': 0.0013,
1222 'symbols': 'CCCCCCHHHHHHNCH',
1223 'magmoms': None,
1224 'dimer atoms': [12,3],
1225 # Optimisation level: MP2/cc-pVTZ
1226 'positions':[[ -0.7097741, -0.9904230, 1.2077018],
1227 [ -1.4065340, -0.9653529, 0.0000000],
1228 [ -0.7097741, -0.9904230, -1.2077018],
1229 [ 0.6839651, -1.0405105, -1.2078652],
1230 [ 1.3809779, -1.0655522, 0.0000000],
1231 [ 0.6839651, -1.0405105, 1.2078652],
1232 [ -1.2499482, -0.9686280, 2.1440507],
1233 [ -2.4869197, -0.9237060, 0.0000000],
1234 [ -1.2499482, -0.9686280, -2.1440507],
1235 [ 1.2242882, -1.0580753, -2.1442563],
1236 [ 2.4615886, -1.1029818, 0.0000000],
1237 [ 1.2242882, -1.0580753, 2.1442563],
1238 [ -0.0034118, 3.5353926, 0.0000000],
1239 [ 0.0751963, 2.3707040, 0.0000000],
1240 [ 0.1476295, 1.3052847, 0.0000000]],
1241 'positions 0.9':[[ -0.023100946 , 0.696978594 , 1.207702000 ],
1242 [ -0.046160335 , 1.393808033 , 0.000000000 ],
1243 [ -0.023100946 , 0.696978594 , -1.207702000 ],
1244 [ 0.023085816 , -0.696895106 , -1.207865000 ],
1245 [ 0.046190594 , -1.393975010 , 0.000000000 ],
1246 [ 0.023085816 , -0.696895106 , 1.207865000 ],
1247 [ -0.038624622 , 1.237369182 , 2.144051000 ],
1248 [ -0.079148681 , 2.474493071 , 0.000000000 ],
1249 [ -0.038624622 , 1.237369182 , -2.144051000 ],
1250 [ 0.042839694 , -1.237142510 , -2.144256000 ],
1251 [ 0.083401415 , -2.474593580 , 0.000000000 ],
1252 [ 0.042839694 , -1.237142510 , 2.144256000 ],
1253 [ 4.308034683 , 0.304536859 , 0.000000000 ],
1254 [ 3.151543935 , 0.145763954 , 0.000000000 ],
1255 [ 2.093660645 , 0.000000000 , 0.000000000 ]],
1256 'positions 1.0':[[ -0.023100946000000 , 0.696978594000000 , 1.207702000000000 ],
1257 [ -0.046160335000000 , 1.393808033000000 , 0.000000000000000 ],
1258 [ -0.023100946000000 , 0.696978594000000 , -1.207702000000000 ],
1259 [ 0.023085816000000 , -0.696895106000000 , -1.207865000000000 ],
1260 [ 0.046190594000000 , -1.393975010000000 , 0.000000000000000 ],
1261 [ 0.023085816000000 , -0.696895106000000 , 1.207865000000000 ],
1262 [ -0.038624622000000 , 1.237369182000000 , 2.144051000000000 ],
1263 [ -0.079148681000000 , 2.474493071000000 , 0.000000000000000 ],
1264 [ -0.038624622000000 , 1.237369182000000 , -2.144051000000000 ],
1265 [ 0.042839694000000 , -1.237142510000000 , -2.144256000000000 ],
1266 [ 0.083401415000000 , -2.474593580000000 , 0.000000000000000 ],
1267 [ 0.042839694000000 , -1.237142510000000 , 2.144256000000000 ],
1268 [ 4.540663643636363 , 0.304536859000000 , 0.000000000000000 ],
1269 [ 3.384172895636364 , 0.145763954000000 , 0.000000000000000 ],
1270 [ 2.326289605636364 , 0.000000000000000 , 0.000000000000000 ]],
1271 'positions 1.2':[[ -0.023100946 , 0.696978594 , 1.207702000 ],
1272 [ -0.046160335 , 1.393808033 , 0.000000000 ],
1273 [ -0.023100946 , 0.696978594 , -1.207702000 ],
1274 [ 0.023085816 , -0.696895106 , -1.207865000 ],
1275 [ 0.046190594 , -1.393975010 , 0.000000000 ],
1276 [ 0.023085816 , -0.696895106 , 1.207865000 ],
1277 [ -0.038624622 , 1.237369182 , 2.144051000 ],
1278 [ -0.079148681 , 2.474493071 , 0.000000000 ],
1279 [ -0.038624622 , 1.237369182 , -2.144051000 ],
1280 [ 0.042839694 , -1.237142510 , -2.144256000 ],
1281 [ 0.083401415 , -2.474593580 , 0.000000000 ],
1282 [ 0.042839694 , -1.237142510 , 2.144256000 ],
1283 [ 5.005921565 , 0.304536859 , 0.000000000 ],
1284 [ 3.849430817 , 0.145763954 , 0.000000000 ],
1285 [ 2.791547527 , 0.000000000 , 0.000000000 ]],
1286 'positions 1.5':[[ -0.023100946 , 0.696978594 , 1.207702000 ],
1287 [ -0.046160335 , 1.393808033 , 0.000000000 ],
1288 [ -0.023100946 , 0.696978594 , -1.207702000 ],
1289 [ 0.023085816 , -0.696895106 , -1.207865000 ],
1290 [ 0.046190594 , -1.393975010 , 0.000000000 ],
1291 [ 0.023085816 , -0.696895106 , 1.207865000 ],
1292 [ -0.038624622 , 1.237369182 , 2.144051000 ],
1293 [ -0.079148681 , 2.474493071 , 0.000000000 ],
1294 [ -0.038624622 , 1.237369182 , -2.144051000 ],
1295 [ 0.042839694 , -1.237142510 , -2.144256000 ],
1296 [ 0.083401415 , -2.474593580 , 0.000000000 ],
1297 [ 0.042839694 , -1.237142510 , 2.144256000 ],
1298 [ 5.703808447 , 0.304536859 , 0.000000000 ],
1299 [ 4.547317699 , 0.145763954 , 0.000000000 ],
1300 [ 3.489434409 , 0.000000000 , 0.000000000 ]],
1301 'positions 2.0':[[ -0.023100946 , 0.696978594 , 1.207702000 ],
1302 [ -0.046160335 , 1.393808033 , 0.000000000 ],
1303 [ -0.023100946 , 0.696978594 , -1.207702000 ],
1304 [ 0.023085816 , -0.696895106 , -1.207865000 ],
1305 [ 0.046190594 , -1.393975010 , 0.000000000 ],
1306 [ 0.023085816 , -0.696895106 , 1.207865000 ],
1307 [ -0.038624622 , 1.237369182 , 2.144051000 ],
1308 [ -0.079148681 , 2.474493071 , 0.000000000 ],
1309 [ -0.038624622 , 1.237369182 , -2.144051000 ],
1310 [ 0.042839694 , -1.237142510 , -2.144256000 ],
1311 [ 0.083401415 , -2.474593580 , 0.000000000 ],
1312 [ 0.042839694 , -1.237142510 , 2.144256000 ],
1313 [ 6.866953250 , 0.304536859 , 0.000000000 ],
1314 [ 5.710462502 , 0.145763954 , 0.000000000 ],
1315 [ 4.652579212 , 0.000000000 , 0.000000000 ]]},
1317'Benzene-water_complex': {
1318 'description': "Complex, S22, S26",
1319 'name': "Benzene-water_complex",
1320 's26_number': "17",
1321 'interaction energy CC':-0.1427,
1322 'interaction energies s22x5':[-0.1305,-0.1418,-0.1071,-0.0564,-0.0212],
1323 'offset': 0.0009,
1324 'symbols': 'CCCCCCHHHHHHOHH',
1325 'magmoms': None,
1326 'dimer atoms': [12,3],
1327 # Optimisation level: MP2/cc-pVTZ
1328 'positions':[[ 0.7806117, -0.6098875, -1.2075426],
1329 [ 0.4784039, 0.7510406, -1.2079040],
1330 [ 0.3276592, 1.4318573, 0.0000000],
1331 [ 0.4784039, 0.7510406, 1.2079040],
1332 [ 0.7806117, -0.6098875, 1.2075426],
1333 [ 0.9321510, -1.2899614, 0.0000000],
1334 [ 0.8966688, -1.1376051, -2.1441482],
1335 [ 0.3573895, 1.2782091, -2.1440546],
1336 [ 0.0918593, 2.4871407, 0.0000000],
1337 [ 0.3573895, 1.2782091, 2.1440546],
1338 [ 0.8966688, -1.1376051, 2.1441482],
1339 [ 1.1690064, -2.3451668, 0.0000000],
1340 [ -2.7885270, -0.2744854, 0.0000000],
1341 [ -2.6229114, -1.2190831, 0.0000000],
1342 [ -1.9015103, 0.0979110, 0.0000000]],
1343 'positions 0.9':[[ 0.068736158 , 1.392383840 , -1.207543000 ],
1344 [ 0.000000000 , 0.000000000 , -1.207904000 ],
1345 [ -0.034807303 , -0.696435878 , 0.000000000 ],
1346 [ 0.000000000 , 0.000000000 , 1.207904000 ],
1347 [ 0.068736158 , 1.392383840 , 1.207543000 ],
1348 [ 0.102581137 , 2.088313342 , 0.000000000 ],
1349 [ 0.096477114 , 1.931999350 , -2.144148000 ],
1350 [ -0.022815407 , -0.540397951 , -2.144055000 ],
1351 [ -0.086694943 , -1.776497744 , 0.000000000 ],
1352 [ -0.022815407 , -0.540397951 , 2.144055000 ],
1353 [ 0.096477114 , 1.931999350 , 2.144148000 ],
1354 [ 0.153430751 , 3.168579194 , 0.000000000 ],
1355 [ 3.175061618 , 0.124369730 , 0.000000000 ],
1356 [ 3.265337861 , 1.079117991 , 0.000000000 ],
1357 [ 2.221117117 , 0.000000000 , 0.000000000 ]],
1358 'positions 1.0':[[ 0.068736158000000 , 1.392383840000000 , -1.207543000000000 ],
1359 [ 0.000000000000000 , 0.000000000000000 , -1.207904000000000 ],
1360 [ -0.034807303000000 , -0.696435878000000 , 0.000000000000000 ],
1361 [ 0.000000000000000 , 0.000000000000000 , 1.207904000000000 ],
1362 [ 0.068736158000000 , 1.392383840000000 , 1.207543000000000 ],
1363 [ 0.102581137000000 , 2.088313342000000 , 0.000000000000000 ],
1364 [ 0.096477114000000 , 1.931999350000000 , -2.144148000000000 ],
1365 [ -0.022815407000000 , -0.540397951000000 , -2.144055000000000 ],
1366 [ -0.086694943000000 , -1.776497744000000 , 0.000000000000000 ],
1367 [ -0.022815407000000 , -0.540397951000000 , 2.144055000000000 ],
1368 [ 0.096477114000000 , 1.931999350000000 , 2.144148000000000 ],
1369 [ 0.153430751000000 , 3.168579194000000 , 0.000000000000000 ],
1370 [ 3.421852408818182 , 0.124369730000000 , 0.000000000000000 ],
1371 [ 3.512128651818182 , 1.079117991000000 , 0.000000000000000 ],
1372 [ 2.467907907818182 , 0.000000000000000 , 0.000000000000000 ]],
1373 'positions 1.2':[[ 0.068736158 , 1.392383840 , -1.207543000 ],
1374 [ 0.000000000 , 0.000000000 , -1.207904000 ],
1375 [ -0.034807303 , -0.696435878 , 0.000000000 ],
1376 [ 0.000000000 , 0.000000000 , 1.207904000 ],
1377 [ 0.068736158 , 1.392383840 , 1.207543000 ],
1378 [ 0.102581137 , 2.088313342 , 0.000000000 ],
1379 [ 0.096477114 , 1.931999350 , -2.144148000 ],
1380 [ -0.022815407 , -0.540397951 , -2.144055000 ],
1381 [ -0.086694943 , -1.776497744 , 0.000000000 ],
1382 [ -0.022815407 , -0.540397951 , 2.144055000 ],
1383 [ 0.096477114 , 1.931999350 , 2.144148000 ],
1384 [ 0.153430751 , 3.168579194 , 0.000000000 ],
1385 [ 3.915433991 , 0.124369730 , 0.000000000 ],
1386 [ 4.005710234 , 1.079117991 , 0.000000000 ],
1387 [ 2.961489490 , 0.000000000 , 0.000000000 ]],
1388 'positions 1.5':[[ 0.068736158 , 1.392383840 , -1.207543000 ],
1389 [ 0.000000000 , 0.000000000 , -1.207904000 ],
1390 [ -0.034807303 , -0.696435878 , 0.000000000 ],
1391 [ 0.000000000 , 0.000000000 , 1.207904000 ],
1392 [ 0.068736158 , 1.392383840 , 1.207543000 ],
1393 [ 0.102581137 , 2.088313342 , 0.000000000 ],
1394 [ 0.096477114 , 1.931999350 , -2.144148000 ],
1395 [ -0.022815407 , -0.540397951 , -2.144055000 ],
1396 [ -0.086694943 , -1.776497744 , 0.000000000 ],
1397 [ -0.022815407 , -0.540397951 , 2.144055000 ],
1398 [ 0.096477114 , 1.931999350 , 2.144148000 ],
1399 [ 0.153430751 , 3.168579194 , 0.000000000 ],
1400 [ 4.655806363 , 0.124369730 , 0.000000000 ],
1401 [ 4.746082606 , 1.079117991 , 0.000000000 ],
1402 [ 3.701861862 , 0.000000000 , 0.000000000 ]],
1403 'positions 2.0':[[ 0.068736158 , 1.392383840 , -1.207543000 ],
1404 [ 0.000000000 , 0.000000000 , -1.207904000 ],
1405 [ -0.034807303 , -0.696435878 , 0.000000000 ],
1406 [ 0.000000000 , 0.000000000 , 1.207904000 ],
1407 [ 0.068736158 , 1.392383840 , 1.207543000 ],
1408 [ 0.102581137 , 2.088313342 , 0.000000000 ],
1409 [ 0.096477114 , 1.931999350 , -2.144148000 ],
1410 [ -0.022815407 , -0.540397951 , -2.144055000 ],
1411 [ -0.086694943 , -1.776497744 , 0.000000000 ],
1412 [ -0.022815407 , -0.540397951 , 2.144055000 ],
1413 [ 0.096477114 , 1.931999350 , 2.144148000 ],
1414 [ 0.153430751 , 3.168579194 , 0.000000000 ],
1415 [ 5.889760317 , 0.124369730 , 0.000000000 ],
1416 [ 5.980036560 , 1.079117991 , 0.000000000 ],
1417 [ 4.935815816 , 0.000000000 , 0.000000000 ]]},
1419'Ethene_dimer': {
1420 'description': "Complex, S22, S26, stack, dispersion bonded",
1421 'name': "Ethene_dimer",
1422 's26_number': "09",
1423 'interaction energy CC':-0.0650,
1424 'interaction energies s22x5':[-0.0295,-0.0642,-0.0351,-0.0087,-0.0013],
1425 'offset': 0.0008,
1426 'symbols': 'CCHHHHCCHHHH',
1427 'magmoms': None,
1428 'dimer atoms': [6,6],
1429 # Optimisation level: CCSD(T)/cc-pVQZ
1430 'positions':[[ -0.471925, -0.471925, -1.859111],
1431 [ 0.471925, 0.471925, -1.859111],
1432 [ -0.872422, -0.872422, -0.936125],
1433 [ 0.872422, 0.872422, -0.936125],
1434 [ -0.870464, -0.870464, -2.783308],
1435 [ 0.870464, 0.870464, -2.783308],
1436 [ -0.471925, 0.471925, 1.859111],
1437 [ 0.471925, -0.471925, 1.859111],
1438 [ -0.872422, 0.872422, 0.936125],
1439 [ 0.872422, -0.872422, 0.936125],
1440 [ -0.870464, 0.870464, 2.783308],
1441 [ 0.870464, -0.870464, 2.783308]],
1442 'positions 0.9':[[ 0.000000000 , -0.471925000 , 0.471925000 ],
1443 [ 0.000000000 , 0.471925000 , -0.471925000 ],
1444 [ 0.922986000 , -0.872422000 , 0.872422000 ],
1445 [ 0.922986000 , 0.872422000 , -0.872422000 ],
1446 [ -0.924197000 , -0.870464000 , 0.870464000 ],
1447 [ -0.924197000 , 0.870464000 , -0.870464000 ],
1448 [ 3.346399800 , 0.471925000 , 0.471925000 ],
1449 [ 3.346399800 , -0.471925000 , -0.471925000 ],
1450 [ 2.423413800 , 0.872422000 , 0.872422000 ],
1451 [ 2.423413800 , -0.872422000 , -0.872422000 ],
1452 [ 4.270596800 , 0.870464000 , 0.870464000 ],
1453 [ 4.270596800 , -0.870464000 , -0.870464000 ]],
1454 'positions 1.0':[[ 0.000000000000000 , -0.471925000000000 , 0.471925000000000 ],
1455 [ 0.000000000000000 , 0.471925000000000 , -0.471925000000000 ],
1456 [ 0.922986000000000 , -0.872422000000000 , 0.872422000000000 ],
1457 [ 0.922986000000000 , 0.872422000000000 , -0.872422000000000 ],
1458 [ -0.924197000000000 , -0.870464000000000 , 0.870464000000000 ],
1459 [ -0.924197000000000 , 0.870464000000000 , -0.870464000000000 ],
1460 [ 3.718222000000000 , 0.471925000000000 , 0.471925000000000 ],
1461 [ 3.718222000000000 , -0.471925000000000 , -0.471925000000000 ],
1462 [ 2.795236000000000 , 0.872422000000000 , 0.872422000000000 ],
1463 [ 2.795236000000000 , -0.872422000000000 , -0.872422000000000 ],
1464 [ 4.642418999999999 , 0.870464000000000 , 0.870464000000000 ],
1465 [ 4.642418999999999 , -0.870464000000000 , -0.870464000000000 ]],
1466 'positions 1.2':[[ 0.000000000 , -0.471925000 , 0.471925000 ],
1467 [ 0.000000000 , 0.471925000 , -0.471925000 ],
1468 [ 0.922986000 , -0.872422000 , 0.872422000 ],
1469 [ 0.922986000 , 0.872422000 , -0.872422000 ],
1470 [ -0.924197000 , -0.870464000 , 0.870464000 ],
1471 [ -0.924197000 , 0.870464000 , -0.870464000 ],
1472 [ 4.461866400 , 0.471925000 , 0.471925000 ],
1473 [ 4.461866400 , -0.471925000 , -0.471925000 ],
1474 [ 3.538880400 , 0.872422000 , 0.872422000 ],
1475 [ 3.538880400 , -0.872422000 , -0.872422000 ],
1476 [ 5.386063400 , 0.870464000 , 0.870464000 ],
1477 [ 5.386063400 , -0.870464000 , -0.870464000 ]],
1478 'positions 1.5':[[ 0.000000000 , -0.471925000 , 0.471925000 ],
1479 [ 0.000000000 , 0.471925000 , -0.471925000 ],
1480 [ 0.922986000 , -0.872422000 , 0.872422000 ],
1481 [ 0.922986000 , 0.872422000 , -0.872422000 ],
1482 [ -0.924197000 , -0.870464000 , 0.870464000 ],
1483 [ -0.924197000 , 0.870464000 , -0.870464000 ],
1484 [ 5.577333000 , 0.471925000 , 0.471925000 ],
1485 [ 5.577333000 , -0.471925000 , -0.471925000 ],
1486 [ 4.654347000 , 0.872422000 , 0.872422000 ],
1487 [ 4.654347000 , -0.872422000 , -0.872422000 ],
1488 [ 6.501530000 , 0.870464000 , 0.870464000 ],
1489 [ 6.501530000 , -0.870464000 , -0.870464000 ]],
1490 'positions 2.0':[[ 0.000000000 , -0.471925000 , 0.471925000 ],
1491 [ 0.000000000 , 0.471925000 , -0.471925000 ],
1492 [ 0.922986000 , -0.872422000 , 0.872422000 ],
1493 [ 0.922986000 , 0.872422000 , -0.872422000 ],
1494 [ -0.924197000 , -0.870464000 , 0.870464000 ],
1495 [ -0.924197000 , 0.870464000 , -0.870464000 ],
1496 [ 7.436444000 , 0.471925000 , 0.471925000 ],
1497 [ 7.436444000 , -0.471925000 , -0.471925000 ],
1498 [ 6.513458000 , 0.872422000 , 0.872422000 ],
1499 [ 6.513458000 , -0.872422000 , -0.872422000 ],
1500 [ 8.360641000 , 0.870464000 , 0.870464000 ],
1501 [ 8.360641000 , -0.870464000 , -0.870464000 ]]},
1503'Ethene-ethyne_complex': {
1504 'description': "Complex, S22, S26",
1505 'name': "Ethene-ethyne_complex",
1506 's26_number': "16",
1507 'interaction energy CC':-0.0655,
1508 'interaction energies s22x5':[-0.0507,-0.0646,-0.0468,-0.0212,-0.0065],
1509 'offset': 0.0009,
1510 'symbols': 'CCHHHHCCHH',
1511 'magmoms': None,
1512 'dimer atoms': [6,4],
1513 # Optimisation level: CCSD(T)/cc-pVQZ
1514 'positions':[[ 0.000000, -0.667578, -2.124659],
1515 [ 0.000000, 0.667578, -2.124659],
1516 [ 0.923621, -1.232253, -2.126185],
1517 [ -0.923621, -1.232253, -2.126185],
1518 [ -0.923621, 1.232253, -2.126185],
1519 [ 0.923621, 1.232253, -2.126185],
1520 [ 0.000000, 0.000000, 2.900503],
1521 [ 0.000000, 0.000000, 1.693240],
1522 [ 0.000000, 0.000000, 0.627352],
1523 [ 0.000000, 0.000000, 3.963929]],
1524 'positions 0.9':[[ 0.000000000 , -0.667578000 , 0.000000000 ],
1525 [ 0.000000000 , 0.667578000 , 0.000000000 ],
1526 [ -0.001526000 , -1.232253000 , -0.923621000 ],
1527 [ -0.001526000 , -1.232253000 , 0.923621000 ],
1528 [ -0.001526000 , 1.232253000 , 0.923621000 ],
1529 [ -0.001526000 , 1.232253000 , -0.923621000 ],
1530 [ 4.749960900 , 0.000000000 , 0.000000000 ],
1531 [ 3.542697900 , 0.000000000 , 0.000000000 ],
1532 [ 2.476809900 , 0.000000000 , 0.000000000 ],
1533 [ 5.813386900 , 0.000000000 , 0.000000000 ]],
1534 'positions 1.0':[[ 0.000000000000000 , -0.667578000000000 , 0.000000000000000 ],
1535 [ 0.000000000000000 , 0.667578000000000 , 0.000000000000000 ],
1536 [ -0.001526000000000 , -1.232253000000000 , -0.923621000000000 ],
1537 [ -0.001526000000000 , -1.232253000000000 , 0.923621000000000 ],
1538 [ -0.001526000000000 , 1.232253000000000 , 0.923621000000000 ],
1539 [ -0.001526000000000 , 1.232253000000000 , -0.923621000000000 ],
1540 [ 5.025162000000000 , 0.000000000000000 , 0.000000000000000 ],
1541 [ 3.817899000000000 , 0.000000000000000 , 0.000000000000000 ],
1542 [ 2.752011000000000 , 0.000000000000000 , 0.000000000000000 ],
1543 [ 6.088588000000001 , 0.000000000000000 , 0.000000000000000 ]],
1544 'positions 1.2':[[ 0.000000000 , -0.667578000 , 0.000000000 ],
1545 [ 0.000000000 , 0.667578000 , 0.000000000 ],
1546 [ -0.001526000 , -1.232253000 , -0.923621000 ],
1547 [ -0.001526000 , -1.232253000 , 0.923621000 ],
1548 [ -0.001526000 , 1.232253000 , 0.923621000 ],
1549 [ -0.001526000 , 1.232253000 , -0.923621000 ],
1550 [ 5.575564200 , 0.000000000 , 0.000000000 ],
1551 [ 4.368301200 , 0.000000000 , 0.000000000 ],
1552 [ 3.302413200 , 0.000000000 , 0.000000000 ],
1553 [ 6.638990200 , 0.000000000 , 0.000000000 ]],
1554 'positions 1.5':[[ 0.000000000 , -0.667578000 , 0.000000000 ],
1555 [ 0.000000000 , 0.667578000 , 0.000000000 ],
1556 [ -0.001526000 , -1.232253000 , -0.923621000 ],
1557 [ -0.001526000 , -1.232253000 , 0.923621000 ],
1558 [ -0.001526000 , 1.232253000 , 0.923621000 ],
1559 [ -0.001526000 , 1.232253000 , -0.923621000 ],
1560 [ 6.401167500 , 0.000000000 , 0.000000000 ],
1561 [ 5.193904500 , 0.000000000 , 0.000000000 ],
1562 [ 4.128016500 , 0.000000000 , 0.000000000 ],
1563 [ 7.464593500 , 0.000000000 , 0.000000000 ]],
1564 'positions 2.0':[[ 0.000000000 , -0.667578000 , 0.000000000 ],
1565 [ 0.000000000 , 0.667578000 , 0.000000000 ],
1566 [ -0.001526000 , -1.232253000 , -0.923621000 ],
1567 [ -0.001526000 , -1.232253000 , 0.923621000 ],
1568 [ -0.001526000 , 1.232253000 , 0.923621000 ],
1569 [ -0.001526000 , 1.232253000 , -0.923621000 ],
1570 [ 7.777173000 , 0.000000000 , 0.000000000 ],
1571 [ 6.569910000 , 0.000000000 , 0.000000000 ],
1572 [ 5.504022000 , 0.000000000 , 0.000000000 ],
1573 [ 8.840599000 , 0.000000000 , 0.000000000 ]]},
1575'Formamide_dimer': {
1576 'description': "Complex, S22, S26, 2 h-bonds, double h-bond",
1577 'name': "Formamide_dimer",
1578 's26_number': "04",
1579 'interaction energy CC':-0.6990,
1580 'interaction energies s22x5':[-0.6132,-0.6917,-0.5811,-0.3512,-0.1522],
1581 'offset': 0.0073,
1582 'symbols': 'CONHHHCONHHH',
1583 'magmoms': None,
1584 'dimer atoms': [6,6],
1585 # Optimisation level: MP2/cc-pVTZ
1586 'positions':[[ -2.018649, 0.052883, 0.000000],
1587 [ -1.452200, 1.143634, 0.000000],
1588 [ -1.407770, -1.142484, 0.000000],
1589 [ -1.964596, -1.977036, 0.000000],
1590 [ -0.387244, -1.207782, 0.000000],
1591 [ -3.117061, -0.013701, 0.000000],
1592 [ 2.018649, -0.052883, 0.000000],
1593 [ 1.452200, -1.143634, 0.000000],
1594 [ 1.407770, 1.142484, 0.000000],
1595 [ 1.964596, 1.977036, 0.000000],
1596 [ 0.387244, 1.207782, 0.000000],
1597 [ 3.117061, 0.013701, 0.000000]],
1598 'positions 0.9':[[ -0.604120150 , -1.070346233 , 0.000000000 ],
1599 [ 0.000000000 , 0.000000000 , 0.000000000 ],
1600 [ -0.035273679 , -2.286277608 , 0.000000000 ],
1601 [ -0.620847527 , -3.100915874 , 0.000000000 ],
1602 [ 0.982356530 , -2.387103713 , 0.000000000 ],
1603 [ -1.704185444 , -1.098607493 , 0.000000000 ],
1604 [ 3.242982655 , -1.316757480 , 0.000000000 ],
1605 [ 2.638862505 , -2.387103713 , 0.000000000 ],
1606 [ 2.674136184 , -0.100826104 , 0.000000000 ],
1607 [ 3.259710032 , 0.713812161 , 0.000000000 ],
1608 [ 1.656505975 , 0.000000000 , 0.000000000 ],
1609 [ 4.343047949 , -1.288496220 , 0.000000000 ]],
1610 'positions 1.0':[[ -0.604120150000000 , -1.070346233000000 , 0.000000000000000 ],
1611 [ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
1612 [ -0.035273679000000 , -2.286277608000000 , 0.000000000000000 ],
1613 [ -0.620847527000000 , -3.100915874000000 , 0.000000000000000 ],
1614 [ 0.982356530000000 , -2.387103713000000 , 0.000000000000000 ],
1615 [ -1.704185444000000 , -1.098607493000000 , 0.000000000000000 ],
1616 [ 3.427038874545455 , -1.316757480000000 , 0.000000000000000 ],
1617 [ 2.822918724545455 , -2.387103713000000 , 0.000000000000000 ],
1618 [ 2.858192403545455 , -0.100826104000000 , 0.000000000000000 ],
1619 [ 3.443766251545455 , 0.713812161000000 , 0.000000000000000 ],
1620 [ 1.840562194545454 , 0.000000000000000 , 0.000000000000000 ],
1621 [ 4.527104168545454 , -1.288496220000000 , 0.000000000000000 ]],
1622 'positions 1.2':[[ -0.604120150 , -1.070346233 , 0.000000000 ],
1623 [ 0.000000000 , 0.000000000 , 0.000000000 ],
1624 [ -0.035273679 , -2.286277608 , 0.000000000 ],
1625 [ -0.620847527 , -3.100915874 , 0.000000000 ],
1626 [ 0.982356530 , -2.387103713 , 0.000000000 ],
1627 [ -1.704185444 , -1.098607493 , 0.000000000 ],
1628 [ 3.795151314 , -1.316757480 , 0.000000000 ],
1629 [ 3.191031164 , -2.387103713 , 0.000000000 ],
1630 [ 3.226304843 , -0.100826104 , 0.000000000 ],
1631 [ 3.811878691 , 0.713812161 , 0.000000000 ],
1632 [ 2.208674634 , 0.000000000 , 0.000000000 ],
1633 [ 4.895216608 , -1.288496220 , 0.000000000 ]],
1634 'positions 1.5':[[ -0.604120150 , -1.070346233 , 0.000000000 ],
1635 [ 0.000000000 , 0.000000000 , 0.000000000 ],
1636 [ -0.035273679 , -2.286277608 , 0.000000000 ],
1637 [ -0.620847527 , -3.100915874 , 0.000000000 ],
1638 [ 0.982356530 , -2.387103713 , 0.000000000 ],
1639 [ -1.704185444 , -1.098607493 , 0.000000000 ],
1640 [ 4.347319973 , -1.316757480 , 0.000000000 ],
1641 [ 3.743199823 , -2.387103713 , 0.000000000 ],
1642 [ 3.778473502 , -0.100826104 , 0.000000000 ],
1643 [ 4.364047350 , 0.713812161 , 0.000000000 ],
1644 [ 2.760843293 , 0.000000000 , 0.000000000 ],
1645 [ 5.447385267 , -1.288496220 , 0.000000000 ]],
1646 'positions 2.0':[[ -0.604120150 , -1.070346233 , 0.000000000 ],
1647 [ 0.000000000 , 0.000000000 , 0.000000000 ],
1648 [ -0.035273679 , -2.286277608 , 0.000000000 ],
1649 [ -0.620847527 , -3.100915874 , 0.000000000 ],
1650 [ 0.982356530 , -2.387103713 , 0.000000000 ],
1651 [ -1.704185444 , -1.098607493 , 0.000000000 ],
1652 [ 5.267601070 , -1.316757480 , 0.000000000 ],
1653 [ 4.663480920 , -2.387103713 , 0.000000000 ],
1654 [ 4.698754599 , -0.100826104 , 0.000000000 ],
1655 [ 5.284328447 , 0.713812161 , 0.000000000 ],
1656 [ 3.681124390 , 0.000000000 , 0.000000000 ],
1657 [ 6.367666364 , -1.288496220 , 0.000000000 ]]},
1659'Formic_acid_dimer': {
1660 'description': "Complex, S22, S26, 2 h-bonds, double h-bond",
1661 'name': "Formic_acid_dimer",
1662 's26_number': "03",
1663 'interaction energy CC':-0.8152,
1664 'interaction energies s22x5':[-0.7086,-0.8061,-0.6773,-0.4007,-0.1574],
1665 'offset': 0.0091,
1666 'symbols': 'COOHHCOOHH',
1667 'magmoms': None,
1668 'dimer atoms': [5,5],
1669 # Optimisation level: CCSD(T)/cc-pVTZ
1670 'positions':[[ -1.888896, -0.179692, 0.000000],
1671 [ -1.493280, 1.073689, 0.000000],
1672 [ -1.170435, -1.166590, 0.000000],
1673 [ -2.979488, -0.258829, 0.000000],
1674 [ -0.498833, 1.107195, 0.000000],
1675 [ 1.888896, 0.179692, 0.000000],
1676 [ 1.493280, -1.073689, 0.000000],
1677 [ 1.170435, 1.166590, 0.000000],
1678 [ 2.979488, 0.258829, 0.000000],
1679 [ 0.498833, -1.107195, 0.000000]],
1680 'positions 0.9':[[ -1.434944263 , -1.236643950 , 0.000000000 ],
1681 [ -0.995009531 , 0.001876693 , 0.000000000 ],
1682 [ -0.752030700 , -2.248465543 , 0.000000000 ],
1683 [ -2.527660580 , -1.276950582 , 0.000000000 ],
1684 [ 0.000000000 , 0.000000000 , 0.000000000 ],
1685 [ 2.186205474 , -1.011821594 , 0.000000000 ],
1686 [ 1.746270742 , -2.250342236 , 0.000000000 ],
1687 [ 1.503291911 , 0.000000000 , 0.000000000 ],
1688 [ 3.278921791 , -0.971514961 , 0.000000000 ],
1689 [ 0.751261211 , -2.248465543 , 0.000000000 ]],
1690 'positions 1.0':[[ -1.434944263000000 , -1.236643950000000 , 0.000000000000000 ],
1691 [ -0.995009531000000 , 0.001876693000000 , 0.000000000000000 ],
1692 [ -0.752030700000000 , -2.248465543000000 , 0.000000000000000 ],
1693 [ -2.527660580000000 , -1.276950582000000 , 0.000000000000000 ],
1694 [ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
1695 [ 2.353237908636364 , -1.011821594000000 , 0.000000000000000 ],
1696 [ 1.913303176636364 , -2.250342236000000 , 0.000000000000000 ],
1697 [ 1.670324345636364 , 0.000000000000000 , 0.000000000000000 ],
1698 [ 3.445954225636364 , -0.971514961000000 , 0.000000000000000 ],
1699 [ 0.918293645636364 , -2.248465543000000 , 0.000000000000000 ]],
1700 'positions 1.2':[[ -1.434944263 , -1.236643950 , 0.000000000 ],
1701 [ -0.995009531 , 0.001876693 , 0.000000000 ],
1702 [ -0.752030700 , -2.248465543 , 0.000000000 ],
1703 [ -2.527660580 , -1.276950582 , 0.000000000 ],
1704 [ 0.000000000 , 0.000000000 , 0.000000000 ],
1705 [ 2.687302778 , -1.011821594 , 0.000000000 ],
1706 [ 2.247368046 , -2.250342236 , 0.000000000 ],
1707 [ 2.004389215 , 0.000000000 , 0.000000000 ],
1708 [ 3.780019095 , -0.971514961 , 0.000000000 ],
1709 [ 1.252358515 , -2.248465543 , 0.000000000 ]],
1710 'positions 1.5':[[ -1.434944263 , -1.236643950 , 0.000000000 ],
1711 [ -0.995009531 , 0.001876693 , 0.000000000 ],
1712 [ -0.752030700 , -2.248465543 , 0.000000000 ],
1713 [ -2.527660580 , -1.276950582 , 0.000000000 ],
1714 [ 0.000000000 , 0.000000000 , 0.000000000 ],
1715 [ 3.188400082 , -1.011821594 , 0.000000000 ],
1716 [ 2.748465350 , -2.250342236 , 0.000000000 ],
1717 [ 2.505486519 , 0.000000000 , 0.000000000 ],
1718 [ 4.281116399 , -0.971514961 , 0.000000000 ],
1719 [ 1.753455819 , -2.248465543 , 0.000000000 ]],
1720 'positions 2.0':[[ -1.434944263 , -1.236643950 , 0.000000000 ],
1721 [ -0.995009531 , 0.001876693 , 0.000000000 ],
1722 [ -0.752030700 , -2.248465543 , 0.000000000 ],
1723 [ -2.527660580 , -1.276950582 , 0.000000000 ],
1724 [ 0.000000000 , 0.000000000 , 0.000000000 ],
1725 [ 4.023562255 , -1.011821594 , 0.000000000 ],
1726 [ 3.583627523 , -2.250342236 , 0.000000000 ],
1727 [ 3.340648692 , 0.000000000 , 0.000000000 ],
1728 [ 5.116278572 , -0.971514961 , 0.000000000 ],
1729 [ 2.588617992 , -2.248465543 , 0.000000000 ]]},
1731'Indole-benzene_complex_stack': {
1732 'description': "Complex, S22, S26, stack, dispersion bonded",
1733 'name': "Indole-benzene_complex_stack",
1734 's26_number': "14",
1735 'interaction energy CC':-0.1990,
1736 'interaction energies s22x5':[-0.0924,-0.2246,-0.1565,-0.0468,-0.0043],
1737 'offset': -0.0256,
1738 'symbols': 'CCCCCCHHHHHHHCCHCCHCNCCHCHHH',
1739 'magmoms': None,
1740 'dimer atoms': [12,16],
1741 # Optimisation level: MP2/cc-pVTZ
1742 'positions':[[ -0.0210742, 1.5318615, -1.3639345],
1743 [ -1.2746794, 0.9741030, -1.6074097],
1744 [ -1.3783055, -0.2256981, -2.3084154],
1745 [ -0.2289426, -0.8664053, -2.7687944],
1746 [ 1.0247882, -0.3035171, -2.5312410],
1747 [ 1.1289996, 0.8966787, -1.8299830],
1748 [ 0.0600740, 2.4565627, -0.8093957],
1749 [ -2.1651002, 1.4654521, -1.2405676],
1750 [ -2.3509735, -0.6616122, -2.4926698],
1751 [ -0.3103419, -1.7955762, -3.3172704],
1752 [ 1.9165847, -0.7940845, -2.8993942],
1753 [ 2.1000347, 1.3326757, -1.6400420],
1754 [ -2.9417647, 0.8953834, 2.2239054],
1755 [ -2.0220674, 0.4258540, 1.9013549],
1756 [ -0.8149418, 1.0740453, 2.1066982],
1757 [ -0.7851529, 2.0443812, 2.5856086],
1758 [ 0.3704286, 0.4492852, 1.6847458],
1759 [ 1.7508619, 0.8038935, 1.7194004],
1760 [ 2.1870108, 1.6998281, 2.1275903],
1761 [ 2.4451359, -0.2310742, 1.1353313],
1762 [ 1.5646462, -1.2137812, 0.7555384],
1763 [ 0.2861214, -0.8269486, 1.0618752],
1764 [ -0.9284667, -1.4853121, 0.8606937],
1765 [ -0.9729200, -2.4554847, 0.3834013],
1766 [ -2.0792848, -0.8417668, 1.2876443],
1767 [ -3.0389974, -1.3203846, 1.1468400],
1768 [ 1.8075741, -2.0366963, 0.2333038],
1769 [ 3.5028794, -0.3485344, 0.969523]],
1770 'positions 0.9':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
1771 [ -0.044485647 , -1.177978626 , 0.743160105 ],
1772 [ -0.010824638 , -2.411208517 , 0.095333145 ],
1773 [ 0.064150773 , -2.466933785 , -1.295623602 ],
1774 [ 0.100950904 , -1.287437054 , -2.038959973 ],
1775 [ 0.067356799 , -0.053500209 , -1.391376263 ],
1776 [ -0.013797739 , 0.956881587 , 0.503348328 ],
1777 [ -0.091346970 , -1.134458005 , 1.822398921 ],
1778 [ -0.039754009 , -3.325680275 , 0.672358669 ],
1779 [ 0.085389531 , -3.424849020 , -1.798373823 ],
1780 [ 0.146442780 , -1.330172544 , -3.119514770 ],
1781 [ 0.100852832 , 0.862456237 , -1.964945566 ],
1782 [ 2.717766027 , -0.578056849 , 3.494904751 ],
1783 [ 2.793508398 , -0.571969873 , 2.415753956 ],
1784 [ 2.753054336 , 0.633650134 , 1.734349558 ],
1785 [ 2.645935858 , 1.567038531 , 2.272036098 ],
1786 [ 2.855804852 , 0.624347564 , 0.333339655 ],
1787 [ 2.845637545 , 1.633662034 , -0.673499279 ],
1788 [ 2.762013625 , 2.698030593 , -0.533251753 ],
1789 [ 2.976224608 , 0.992808148 , -1.884517470 ],
1790 [ 3.081930238 , -0.360086596 , -1.675422891 ],
1791 [ 2.997750328 , -0.624347564 , -0.333339655 ],
1792 [ 3.046288127 , -1.839842986 , 0.351754941 ],
1793 [ 3.153106953 , -2.780217935 , -0.172940228 ],
1794 [ 2.941516868 , -1.796211682 , 1.733036170 ],
1795 [ 2.973148444 , -2.718261443 , 2.297634930 ],
1796 [ 3.103876306 , -1.056446212 , -2.398978775 ],
1797 [ 3.012441631 , 1.398036276 , -2.881807744 ]],
1798 'positions 1.0':[[ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
1799 [ -0.044485647000000 , -1.177978626000000 , 0.743160105000000 ],
1800 [ -0.010824638000000 , -2.411208517000000 , 0.095333145000000 ],
1801 [ 0.064150773000000 , -2.466933785000000 , -1.295623602000000 ],
1802 [ 0.100950904000000 , -1.287437054000000 , -2.038959973000000 ],
1803 [ 0.067356799000000 , -0.053500209000000 , -1.391376263000000 ],
1804 [ -0.013797739000000 , 0.956881587000000 , 0.503348328000000 ],
1805 [ -0.091346970000000 , -1.134458005000000 , 1.822398921000000 ],
1806 [ -0.039754009000000 , -3.325680275000000 , 0.672358669000000 ],
1807 [ 0.085389531000000 , -3.424849020000000 , -1.798373823000000 ],
1808 [ 0.146442780000000 , -1.330172544000000 , -3.119514770000000 ],
1809 [ 0.100852832000000 , 0.862456237000000 , -1.964945566000000 ],
1810 [ 3.042963537000000 , -0.578056849000000 , 3.494904751000000 ],
1811 [ 3.118705908000000 , -0.571969873000000 , 2.415753956000000 ],
1812 [ 3.078251846000000 , 0.633650134000000 , 1.734349558000000 ],
1813 [ 2.971133368000000 , 1.567038531000000 , 2.272036098000000 ],
1814 [ 3.181002362000000 , 0.624347564000000 , 0.333339655000000 ],
1815 [ 3.170835055000000 , 1.633662034000000 , -0.673499279000000 ],
1816 [ 3.087211135000000 , 2.698030593000000 , -0.533251753000000 ],
1817 [ 3.301422118000000 , 0.992808148000000 , -1.884517470000000 ],
1818 [ 3.407127748000000 , -0.360086596000000 , -1.675422891000000 ],
1819 [ 3.322947838000000 , -0.624347564000000 , -0.333339655000000 ],
1820 [ 3.371485637000000 , -1.839842986000000 , 0.351754941000000 ],
1821 [ 3.478304463000000 , -2.780217935000000 , -0.172940228000000 ],
1822 [ 3.266714378000000 , -1.796211682000000 , 1.733036170000000 ],
1823 [ 3.298345954000000 , -2.718261443000000 , 2.297634930000000 ],
1824 [ 3.429073816000000 , -1.056446212000000 , -2.398978775000000 ],
1825 [ 3.337639141000000 , 1.398036276000000 , -2.881807744000000 ]],
1826 'positions 1.2':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
1827 [ -0.044485647 , -1.177978626 , 0.743160105 ],
1828 [ -0.010824638 , -2.411208517 , 0.095333145 ],
1829 [ 0.064150773 , -2.466933785 , -1.295623602 ],
1830 [ 0.100950904 , -1.287437054 , -2.038959973 ],
1831 [ 0.067356799 , -0.053500209 , -1.391376263 ],
1832 [ -0.013797739 , 0.956881587 , 0.503348328 ],
1833 [ -0.091346970 , -1.134458005 , 1.822398921 ],
1834 [ -0.039754009 , -3.325680275 , 0.672358669 ],
1835 [ 0.085389531 , -3.424849020 , -1.798373823 ],
1836 [ 0.146442780 , -1.330172544 , -3.119514770 ],
1837 [ 0.100852832 , 0.862456237 , -1.964945566 ],
1838 [ 3.693358557 , -0.578056849 , 3.494904751 ],
1839 [ 3.769100928 , -0.571969873 , 2.415753956 ],
1840 [ 3.728646866 , 0.633650134 , 1.734349558 ],
1841 [ 3.621528388 , 1.567038531 , 2.272036098 ],
1842 [ 3.831397382 , 0.624347564 , 0.333339655 ],
1843 [ 3.821230075 , 1.633662034 , -0.673499279 ],
1844 [ 3.737606155 , 2.698030593 , -0.533251753 ],
1845 [ 3.951817138 , 0.992808148 , -1.884517470 ],
1846 [ 4.057522768 , -0.360086596 , -1.675422891 ],
1847 [ 3.973342858 , -0.624347564 , -0.333339655 ],
1848 [ 4.021880657 , -1.839842986 , 0.351754941 ],
1849 [ 4.128699483 , -2.780217935 , -0.172940228 ],
1850 [ 3.917109398 , -1.796211682 , 1.733036170 ],
1851 [ 3.948740974 , -2.718261443 , 2.297634930 ],
1852 [ 4.079468836 , -1.056446212 , -2.398978775 ],
1853 [ 3.988034161 , 1.398036276 , -2.881807744 ]],
1854 'positions 1.5':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
1855 [ -0.044485647 , -1.177978626 , 0.743160105 ],
1856 [ -0.010824638 , -2.411208517 , 0.095333145 ],
1857 [ 0.064150773 , -2.466933785 , -1.295623602 ],
1858 [ 0.100950904 , -1.287437054 , -2.038959973 ],
1859 [ 0.067356799 , -0.053500209 , -1.391376263 ],
1860 [ -0.013797739 , 0.956881587 , 0.503348328 ],
1861 [ -0.091346970 , -1.134458005 , 1.822398921 ],
1862 [ -0.039754009 , -3.325680275 , 0.672358669 ],
1863 [ 0.085389531 , -3.424849020 , -1.798373823 ],
1864 [ 0.146442780 , -1.330172544 , -3.119514770 ],
1865 [ 0.100852832 , 0.862456237 , -1.964945566 ],
1866 [ 4.668951087 , -0.578056849 , 3.494904751 ],
1867 [ 4.744693458 , -0.571969873 , 2.415753956 ],
1868 [ 4.704239396 , 0.633650134 , 1.734349558 ],
1869 [ 4.597120918 , 1.567038531 , 2.272036098 ],
1870 [ 4.806989912 , 0.624347564 , 0.333339655 ],
1871 [ 4.796822605 , 1.633662034 , -0.673499279 ],
1872 [ 4.713198685 , 2.698030593 , -0.533251753 ],
1873 [ 4.927409668 , 0.992808148 , -1.884517470 ],
1874 [ 5.033115298 , -0.360086596 , -1.675422891 ],
1875 [ 4.948935388 , -0.624347564 , -0.333339655 ],
1876 [ 4.997473187 , -1.839842986 , 0.351754941 ],
1877 [ 5.104292013 , -2.780217935 , -0.172940228 ],
1878 [ 4.892701928 , -1.796211682 , 1.733036170 ],
1879 [ 4.924333504 , -2.718261443 , 2.297634930 ],
1880 [ 5.055061366 , -1.056446212 , -2.398978775 ],
1881 [ 4.963626691 , 1.398036276 , -2.881807744 ]],
1882 'positions 2.0':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
1883 [ -0.044485647 , -1.177978626 , 0.743160105 ],
1884 [ -0.010824638 , -2.411208517 , 0.095333145 ],
1885 [ 0.064150773 , -2.466933785 , -1.295623602 ],
1886 [ 0.100950904 , -1.287437054 , -2.038959973 ],
1887 [ 0.067356799 , -0.053500209 , -1.391376263 ],
1888 [ -0.013797739 , 0.956881587 , 0.503348328 ],
1889 [ -0.091346970 , -1.134458005 , 1.822398921 ],
1890 [ -0.039754009 , -3.325680275 , 0.672358669 ],
1891 [ 0.085389531 , -3.424849020 , -1.798373823 ],
1892 [ 0.146442780 , -1.330172544 , -3.119514770 ],
1893 [ 0.100852832 , 0.862456237 , -1.964945566 ],
1894 [ 6.294938637 , -0.578056849 , 3.494904751 ],
1895 [ 6.370681008 , -0.571969873 , 2.415753956 ],
1896 [ 6.330226946 , 0.633650134 , 1.734349558 ],
1897 [ 6.223108468 , 1.567038531 , 2.272036098 ],
1898 [ 6.432977462 , 0.624347564 , 0.333339655 ],
1899 [ 6.422810155 , 1.633662034 , -0.673499279 ],
1900 [ 6.339186235 , 2.698030593 , -0.533251753 ],
1901 [ 6.553397218 , 0.992808148 , -1.884517470 ],
1902 [ 6.659102848 , -0.360086596 , -1.675422891 ],
1903 [ 6.574922938 , -0.624347564 , -0.333339655 ],
1904 [ 6.623460737 , -1.839842986 , 0.351754941 ],
1905 [ 6.730279563 , -2.780217935 , -0.172940228 ],
1906 [ 6.518689478 , -1.796211682 , 1.733036170 ],
1907 [ 6.550321054 , -2.718261443 , 2.297634930 ],
1908 [ 6.681048916 , -1.056446212 , -2.398978775 ],
1909 [ 6.589614241 , 1.398036276 , -2.881807744 ]]},
1911'Indole-benzene_T-shape_complex': {
1912 'description': "Complex, S22, S26",
1913 'name': "Indole-benzene_T-shape_complex",
1914 's26_number': "21",
1915 'interaction energy CC':-0.2437,
1916 'interaction energies s22x5':[-0.2164,-0.2489,-0.2116,-0.1214,-0.0477],
1917 'offset': -0.0052,
1918 'symbols': 'CCCCCCHHHHHHHNCCCCCCCCHHHHHH',
1919 'magmoms': None,
1920 'dimer atoms': [12,16],
1921 # Optimisation level: MP2/cc-pVTZ
1922 'positions':[[ 2.5118997, 1.6250148, 0.0000000],
1923 [ 2.7130094, 0.9578537, -1.2082918],
1924 [ 3.1177821, -0.3767436, -1.2083647],
1925 [ 3.3213848, -1.0437307, 0.0000000],
1926 [ 3.1177821, -0.3767436, 1.2083647],
1927 [ 2.7130094, 0.9578537, 1.2082918],
1928 [ 2.2024038, 2.6611358, 0.0000000],
1929 [ 2.5511760, 1.4736908, -2.1445900],
1930 [ 3.2702999, -0.8951406, -2.1448379],
1931 [ 3.6368139, -2.0781521, 0.0000000],
1932 [ 3.2702999, -0.8951406, 2.1448379],
1933 [ 2.5511760, 1.4736908, 2.1445900],
1934 [ 0.8065245, -0.4358866, 0.0000000],
1935 [ -0.1442408, -0.7686927, 0.0000000],
1936 [ -0.5161122, -2.0893220, 0.0000000],
1937 [ -1.8898755, -2.1814495, 0.0000000],
1938 [ -2.3932317, -0.8470830, 0.0000000],
1939 [ -1.2640653, 0.0195887, 0.0000000],
1940 [ -1.3896004, 1.4117668, 0.0000000],
1941 [ -2.6726501, 1.9366450, 0.0000000],
1942 [ -3.8054511, 1.0974790, 0.0000000],
1943 [ -3.6798167, -0.2817209, 0.0000000],
1944 [ 0.2310024, -2.8653173, 0.0000000],
1945 [ -2.4585759, -3.0956052, 0.0000000],
1946 [ -0.5188733, 2.0539520, 0.0000000],
1947 [ -2.8077570, 3.0097859, 0.0000000],
1948 [ -4.7905991, 1.5439372, 0.0000000],
1949 [ -4.5580187, -0.9142916, 0.0000000]],
1950 'positions 0.9':[[ -0.052652077 , -1.393225783 , 0.000000000 ],
1951 [ -0.025543347 , -0.696940104 , -1.208292000 ],
1952 [ 0.026348254 , 0.696724226 , -1.208365000 ],
1953 [ 0.051042263 , 1.393657541 , 0.000000000 ],
1954 [ 0.026348254 , 0.696724226 , 1.208365000 ],
1955 [ -0.025543347 , -0.696940104 , 1.208292000 ],
1956 [ -0.097430661 , -2.473655966 , 0.000000000 ],
1957 [ -0.040509756 , -1.237360068 , -2.144590000 ],
1958 [ 0.050955575 , 1.236531293 , -2.144838000 ],
1959 [ 0.089657645 , 2.474412421 , 0.000000000 ],
1960 [ 0.050955575 , 1.236531293 , 2.144838000 ],
1961 [ -0.040509756 , -1.237360068 , 2.144590000 ],
1962 [ 2.007797424 , 0.000000000 , 0.000000000 ],
1963 [ 3.015114828 , 0.005056388 , 0.000000000 ],
1964 [ 3.796769012 , 1.132604937 , 0.000000000 ],
1965 [ 5.125653739 , 0.772354616 , 0.000000000 ],
1966 [ 5.167047225 , -0.653193161 , 0.000000000 ],
1967 [ 3.817202589 , -1.104920876 , 0.000000000 ],
1968 [ 3.482542920 , -2.462094972 , 0.000000000 ],
1969 [ 4.524735226 , -3.376178892 , 0.000000000 ],
1970 [ 5.869058665 , -2.951641292 , 0.000000000 ],
1971 [ 6.199398544 , -1.606705567 , 0.000000000 ],
1972 [ 3.343074787 , 2.109594763 , 0.000000000 ],
1973 [ 5.961043541 , 1.451489921 , 0.000000000 ],
1974 [ 2.450153978 , -2.785730808 , 0.000000000 ],
1975 [ 4.303017780 , -4.434822780 , 0.000000000 ],
1976 [ 6.655123584 , -3.694570139 , 0.000000000 ],
1977 [ 7.235724321 , -1.294593877 , 0.000000000 ]],
1978 'positions 1.0':[[ -0.052652077000000 , -1.393225783000000 , 0.000000000000000 ],
1979 [ -0.025543347000000 , -0.696940104000000 , -1.208292000000000 ],
1980 [ 0.026348254000000 , 0.696724226000000 , -1.208365000000000 ],
1981 [ 0.051042263000000 , 1.393657541000000 , 0.000000000000000 ],
1982 [ 0.026348254000000 , 0.696724226000000 , 1.208365000000000 ],
1983 [ -0.025543347000000 , -0.696940104000000 , 1.208292000000000 ],
1984 [ -0.097430661000000 , -2.473655966000000 , 0.000000000000000 ],
1985 [ -0.040509756000000 , -1.237360068000000 , -2.144590000000000 ],
1986 [ 0.050955575000000 , 1.236531293000000 , -2.144838000000000 ],
1987 [ 0.089657645000000 , 2.474412421000000 , 0.000000000000000 ],
1988 [ 0.050955575000000 , 1.236531293000000 , 2.144838000000000 ],
1989 [ -0.040509756000000 , -1.237360068000000 , 2.144590000000000 ],
1990 [ 2.230886026727273 , 0.000000000000000 , 0.000000000000000 ],
1991 [ 3.238203430727273 , 0.005056388000000 , 0.000000000000000 ],
1992 [ 4.019857614727273 , 1.132604937000000 , 0.000000000000000 ],
1993 [ 5.348742341727273 , 0.772354616000000 , 0.000000000000000 ],
1994 [ 5.390135827727273 , -0.653193161000000 , 0.000000000000000 ],
1995 [ 4.040291191727273 , -1.104920876000000 , 0.000000000000000 ],
1996 [ 3.705631522727273 , -2.462094972000000 , 0.000000000000000 ],
1997 [ 4.747823828727273 , -3.376178892000000 , 0.000000000000000 ],
1998 [ 6.092147267727273 , -2.951641292000000 , 0.000000000000000 ],
1999 [ 6.422487146727273 , -1.606705567000000 , 0.000000000000000 ],
2000 [ 3.566163389727273 , 2.109594763000000 , 0.000000000000000 ],
2001 [ 6.184132143727273 , 1.451489921000000 , 0.000000000000000 ],
2002 [ 2.673242580727273 , -2.785730808000000 , 0.000000000000000 ],
2003 [ 4.526106382727273 , -4.434822780000000 , 0.000000000000000 ],
2004 [ 6.878212186727272 , -3.694570139000000 , 0.000000000000000 ],
2005 [ 7.458812923727273 , -1.294593877000000 , 0.000000000000000 ]],
2006 'positions 1.2':[[ -0.052652077 , -1.393225783 , 0.000000000 ],
2007 [ -0.025543347 , -0.696940104 , -1.208292000 ],
2008 [ 0.026348254 , 0.696724226 , -1.208365000 ],
2009 [ 0.051042263 , 1.393657541 , 0.000000000 ],
2010 [ 0.026348254 , 0.696724226 , 1.208365000 ],
2011 [ -0.025543347 , -0.696940104 , 1.208292000 ],
2012 [ -0.097430661 , -2.473655966 , 0.000000000 ],
2013 [ -0.040509756 , -1.237360068 , -2.144590000 ],
2014 [ 0.050955575 , 1.236531293 , -2.144838000 ],
2015 [ 0.089657645 , 2.474412421 , 0.000000000 ],
2016 [ 0.050955575 , 1.236531293 , 2.144838000 ],
2017 [ -0.040509756 , -1.237360068 , 2.144590000 ],
2018 [ 2.677063232 , 0.000000000 , 0.000000000 ],
2019 [ 3.684380636 , 0.005056388 , 0.000000000 ],
2020 [ 4.466034820 , 1.132604937 , 0.000000000 ],
2021 [ 5.794919547 , 0.772354616 , 0.000000000 ],
2022 [ 5.836313033 , -0.653193161 , 0.000000000 ],
2023 [ 4.486468397 , -1.104920876 , 0.000000000 ],
2024 [ 4.151808728 , -2.462094972 , 0.000000000 ],
2025 [ 5.194001034 , -3.376178892 , 0.000000000 ],
2026 [ 6.538324473 , -2.951641292 , 0.000000000 ],
2027 [ 6.868664352 , -1.606705567 , 0.000000000 ],
2028 [ 4.012340595 , 2.109594763 , 0.000000000 ],
2029 [ 6.630309349 , 1.451489921 , 0.000000000 ],
2030 [ 3.119419786 , -2.785730808 , 0.000000000 ],
2031 [ 4.972283588 , -4.434822780 , 0.000000000 ],
2032 [ 7.324389392 , -3.694570139 , 0.000000000 ],
2033 [ 7.904990129 , -1.294593877 , 0.000000000 ]],
2034 'positions 1.5':[[ -0.052652077 , -1.393225783 , 0.000000000 ],
2035 [ -0.025543347 , -0.696940104 , -1.208292000 ],
2036 [ 0.026348254 , 0.696724226 , -1.208365000 ],
2037 [ 0.051042263 , 1.393657541 , 0.000000000 ],
2038 [ 0.026348254 , 0.696724226 , 1.208365000 ],
2039 [ -0.025543347 , -0.696940104 , 1.208292000 ],
2040 [ -0.097430661 , -2.473655966 , 0.000000000 ],
2041 [ -0.040509756 , -1.237360068 , -2.144590000 ],
2042 [ 0.050955575 , 1.236531293 , -2.144838000 ],
2043 [ 0.089657645 , 2.474412421 , 0.000000000 ],
2044 [ 0.050955575 , 1.236531293 , 2.144838000 ],
2045 [ -0.040509756 , -1.237360068 , 2.144590000 ],
2046 [ 3.346329040 , 0.000000000 , 0.000000000 ],
2047 [ 4.353646444 , 0.005056388 , 0.000000000 ],
2048 [ 5.135300628 , 1.132604937 , 0.000000000 ],
2049 [ 6.464185355 , 0.772354616 , 0.000000000 ],
2050 [ 6.505578841 , -0.653193161 , 0.000000000 ],
2051 [ 5.155734205 , -1.104920876 , 0.000000000 ],
2052 [ 4.821074536 , -2.462094972 , 0.000000000 ],
2053 [ 5.863266842 , -3.376178892 , 0.000000000 ],
2054 [ 7.207590281 , -2.951641292 , 0.000000000 ],
2055 [ 7.537930160 , -1.606705567 , 0.000000000 ],
2056 [ 4.681606403 , 2.109594763 , 0.000000000 ],
2057 [ 7.299575157 , 1.451489921 , 0.000000000 ],
2058 [ 3.788685594 , -2.785730808 , 0.000000000 ],
2059 [ 5.641549396 , -4.434822780 , 0.000000000 ],
2060 [ 7.993655200 , -3.694570139 , 0.000000000 ],
2061 [ 8.574255937 , -1.294593877 , 0.000000000 ]],
2062 'positions 2.0':[[ -0.052652077 , -1.393225783 , 0.000000000 ],
2063 [ -0.025543347 , -0.696940104 , -1.208292000 ],
2064 [ 0.026348254 , 0.696724226 , -1.208365000 ],
2065 [ 0.051042263 , 1.393657541 , 0.000000000 ],
2066 [ 0.026348254 , 0.696724226 , 1.208365000 ],
2067 [ -0.025543347 , -0.696940104 , 1.208292000 ],
2068 [ -0.097430661 , -2.473655966 , 0.000000000 ],
2069 [ -0.040509756 , -1.237360068 , -2.144590000 ],
2070 [ 0.050955575 , 1.236531293 , -2.144838000 ],
2071 [ 0.089657645 , 2.474412421 , 0.000000000 ],
2072 [ 0.050955575 , 1.236531293 , 2.144838000 ],
2073 [ -0.040509756 , -1.237360068 , 2.144590000 ],
2074 [ 4.461772054 , 0.000000000 , 0.000000000 ],
2075 [ 5.469089458 , 0.005056388 , 0.000000000 ],
2076 [ 6.250743642 , 1.132604937 , 0.000000000 ],
2077 [ 7.579628369 , 0.772354616 , 0.000000000 ],
2078 [ 7.621021855 , -0.653193161 , 0.000000000 ],
2079 [ 6.271177219 , -1.104920876 , 0.000000000 ],
2080 [ 5.936517550 , -2.462094972 , 0.000000000 ],
2081 [ 6.978709856 , -3.376178892 , 0.000000000 ],
2082 [ 8.323033295 , -2.951641292 , 0.000000000 ],
2083 [ 8.653373174 , -1.606705567 , 0.000000000 ],
2084 [ 5.797049417 , 2.109594763 , 0.000000000 ],
2085 [ 8.415018171 , 1.451489921 , 0.000000000 ],
2086 [ 4.904128608 , -2.785730808 , 0.000000000 ],
2087 [ 6.756992410 , -4.434822780 , 0.000000000 ],
2088 [ 9.109098214 , -3.694570139 , 0.000000000 ],
2089 [ 9.689698951 , -1.294593877 , 0.000000000 ]]},
2091'Methane_dimer': {
2092 'description': "Complex, S22, S26, dispersion bonded",
2093 'name': "Methane_dimer",
2094 's26_number': "08",
2095 'interaction energy CC':-0.0230,
2096 'interaction energies s22x5':[-0.0147,-0.0230,-0.0108,-0.0026,-0.0004],
2097 'offset': 0.0000,
2098 'symbols': 'CHHHHCHHHH',
2099 'magmoms': None,
2100 'dimer atoms': [5,5],
2101 # Optimisation level: CCSD(T)/cc-pVTZ
2102 'positions':[[ 0.000000, -0.000140, 1.859161],
2103 [ -0.888551, 0.513060, 1.494685],
2104 [ 0.888551, 0.513060, 1.494685],
2105 [ 0.000000, -1.026339, 1.494868],
2106 [ 0.000000, 0.000089, 2.948284],
2107 [ 0.000000, 0.000140, -1.859161],
2108 [ 0.000000, -0.000089, -2.948284],
2109 [ -0.888551, -0.513060, -1.494685],
2110 [ 0.888551, -0.513060, -1.494685],
2111 [ 0.000000, 1.026339, -1.494868]],
2112 'positions 0.9':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
2113 [ 0.364514644 , 0.513239461 , -0.888512354 ],
2114 [ 0.364514644 , 0.513105641 , 0.888589641 ],
2115 [ 0.364215723 , -1.026226426 , -0.000077278 ],
2116 [ -1.089122980 , 0.000311014 , 0.000000023 ],
2117 [ 3.346489810 , 0.000000000 , 0.000000000 ],
2118 [ 4.435612789 , -0.000311014 , -0.000000023 ],
2119 [ 2.981975165 , -0.513105641 , -0.888589641 ],
2120 [ 2.981975165 , -0.513239461 , 0.888512354 ],
2121 [ 2.982274086 , 1.026226426 , 0.000077278 ]],
2122 'positions 1.0':[[ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
2123 [ 0.364514644000000 , 0.513239461000000 , -0.888512354000000 ],
2124 [ 0.364514644000000 , 0.513105641000000 , 0.888589641000000 ],
2125 [ 0.364215723000000 , -1.026226426000000 , -0.000077278000000 ],
2126 [ -1.089122980000000 , 0.000311014000000 , 0.000000023000000 ],
2127 [ 3.718322011090909 , 0.000000000000000 , 0.000000000000000 ],
2128 [ 4.807444990090909 , -0.000311014000000 , -0.000000023000000 ],
2129 [ 3.353807366090909 , -0.513105641000000 , -0.888589641000000 ],
2130 [ 3.353807366090909 , -0.513239461000000 , 0.888512354000000 ],
2131 [ 3.354106287090909 , 1.026226426000000 , 0.000077278000000 ]],
2132 'positions 1.2':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
2133 [ 0.364514644 , 0.513239461 , -0.888512354 ],
2134 [ 0.364514644 , 0.513105641 , 0.888589641 ],
2135 [ 0.364215723 , -1.026226426 , -0.000077278 ],
2136 [ -1.089122980 , 0.000311014 , 0.000000023 ],
2137 [ 4.461986413 , 0.000000000 , 0.000000000 ],
2138 [ 5.551109392 , -0.000311014 , -0.000000023 ],
2139 [ 4.097471768 , -0.513105641 , -0.888589641 ],
2140 [ 4.097471768 , -0.513239461 , 0.888512354 ],
2141 [ 4.097770689 , 1.026226426 , 0.000077278 ]],
2142 'positions 1.5':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
2143 [ 0.364514644 , 0.513239461 , -0.888512354 ],
2144 [ 0.364514644 , 0.513105641 , 0.888589641 ],
2145 [ 0.364215723 , -1.026226426 , -0.000077278 ],
2146 [ -1.089122980 , 0.000311014 , 0.000000023 ],
2147 [ 5.577483016 , 0.000000000 , 0.000000000 ],
2148 [ 6.666605995 , -0.000311014 , -0.000000023 ],
2149 [ 5.212968371 , -0.513105641 , -0.888589641 ],
2150 [ 5.212968371 , -0.513239461 , 0.888512354 ],
2151 [ 5.213267292 , 1.026226426 , 0.000077278 ]],
2152 'positions 2.0':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
2153 [ 0.364514644 , 0.513239461 , -0.888512354 ],
2154 [ 0.364514644 , 0.513105641 , 0.888589641 ],
2155 [ 0.364215723 , -1.026226426 , -0.000077278 ],
2156 [ -1.089122980 , 0.000311014 , 0.000000023 ],
2157 [ 7.436644022 , 0.000000000 , 0.000000000 ],
2158 [ 8.525767001 , -0.000311014 , -0.000000023 ],
2159 [ 7.072129377 , -0.513105641 , -0.888589641 ],
2160 [ 7.072129377 , -0.513239461 , 0.888512354 ],
2161 [ 7.072428298 , 1.026226426 , 0.000077278 ]]},
2163'Phenol_dimer': {
2164 'description': "Complex, S22, S26",
2165 'name': "Phenol_dimer",
2166 's26_number': "22",
2167 'interaction energy CC':-0.3075,
2168 'interaction energies s22x5':[-0.2784,-0.3057,-0.2511,-0.1479,-0.0598],
2169 'offset': 0.0018,
2170 'symbols': 'COHCCCCCHHHHHOCHCCCCCHHHHH',
2171 'magmoms': None,
2172 'dimer atoms': [13,13],
2173 # Optimisation level: MP2/cc-pVTZ
2174 'positions':[[ -2.0071056, 0.7638459, -0.1083509],
2175 [ -1.3885044, 1.9298523, -0.4431206],
2176 [ -0.5238121, 1.9646519, -0.0064609],
2177 [ -1.4630807, -0.1519120, 0.7949930],
2178 [ -2.1475789, -1.3295094, 1.0883677],
2179 [ -3.3743208, -1.6031427, 0.4895864],
2180 [ -3.9143727, -0.6838545, -0.4091028],
2181 [ -3.2370496, 0.4929609, -0.7096126],
2182 [ -0.5106510, 0.0566569, 1.2642563],
2183 [ -1.7151135, -2.0321452, 1.7878417],
2184 [ -3.9024664, -2.5173865, 0.7197947],
2185 [ -4.8670730, -0.8822939, -0.8811319],
2186 [ -3.6431662, 1.2134345, -1.4057590],
2187 [ 1.3531168, 1.9382724, 0.4723133],
2188 [ 2.0369747, 0.7865043, 0.1495491],
2189 [ 1.7842846, 2.3487495, 1.2297110],
2190 [ 1.5904026, 0.0696860, -0.9574153],
2191 [ 2.2417367, -1.1069765, -1.3128110],
2192 [ 3.3315674, -1.5665603, -0.5748636],
2193 [ 3.7696838, -0.8396901, 0.5286439],
2194 [ 3.1224836, 0.3383498, 0.8960491],
2195 [ 0.7445512, 0.4367983, -1.5218583],
2196 [ 1.8921463, -1.6649726, -2.1701843],
2197 [ 3.8330227, -2.4811537, -0.8566666],
2198 [ 4.6137632, -1.1850101, 1.1092635],
2199 [ 3.4598854, 0.9030376, 1.7569489]],
2200 'positions 0.9':[[ -1.445967355 , -1.221065858 , 0.265808750 ],
2201 [ -0.945229913 , -0.047318091 , -0.209467563 ],
2202 [ 0.000000000 , 0.000000000 , 0.000000000 ],
2203 [ -0.683142700 , -2.127785201 , 1.005109011 ],
2204 [ -1.257798399 , -3.314090975 , 1.456540663 ],
2205 [ -2.590627730 , -3.605427919 , 1.179051667 ],
2206 [ -3.348500619 , -2.695116849 , 0.443286115 ],
2207 [ -2.782549405 , -1.509701903 , -0.013287247 ],
2208 [ 0.352786431 , -1.905463972 , 1.224781047 ],
2209 [ -0.656349187 , -4.009576034 , 2.026231320 ],
2210 [ -3.032993188 , -4.526384329 , 1.531085059 ],
2211 [ -4.385512900 , -2.907317436 , 0.221017935 ],
2212 [ -3.357888956 , -0.796017014 , -0.586234960 ],
2213 [ 1.743489077 , 0.000000000 , 0.000000000 ],
2214 [ 2.341981491 , -1.142898789 , -0.483732445 ],
2215 [ 2.342838533 , 0.417604441 , 0.628041164 ],
2216 [ 1.645485086 , -1.867622674 , -1.447211527 ],
2217 [ 2.204739700 , -3.035912794 , -1.954567993 ],
2218 [ 3.449296078 , -3.479350313 , -1.509647408 ],
2219 [ 4.136609561 , -2.744696418 , -0.547410307 ],
2220 [ 3.584309534 , -1.574952605 , -0.029436748 ],
2221 [ 0.681454799 , -1.513028491 , -1.784467064 ],
2222 [ 1.661729182 , -3.600082357 , -2.699896207 ],
2223 [ 3.877956013 , -4.387511286 , -1.908204233 ],
2224 [ 5.102623102 , -3.077497147 , -0.194005162 ],
2225 [ 4.116289930 , -1.004251641 , 0.722333197 ]],
2226 'positions 1.0':[[ -1.445967355000000 , -1.221065858000000 , 0.265808750000000 ],
2227 [ -0.945229913000000 , -0.047318091000000 , -0.209467563000000 ],
2228 [ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
2229 [ -0.683142700000000 , -2.127785201000000 , 1.005109011000000 ],
2230 [ -1.257798399000000 , -3.314090975000000 , 1.456540663000000 ],
2231 [ -2.590627730000000 , -3.605427919000000 , 1.179051667000000 ],
2232 [ -3.348500619000000 , -2.695116849000000 , 0.443286115000000 ],
2233 [ -2.782549405000000 , -1.509701903000000 , -0.013287247000000 ],
2234 [ 0.352786431000000 , -1.905463972000000 , 1.224781047000000 ],
2235 [ -0.656349187000000 , -4.009576034000000 , 2.026231320000000 ],
2236 [ -3.032993188000000 , -4.526384329000000 , 1.531085059000000 ],
2237 [ -4.385512900000000 , -2.907317436000000 , 0.221017935000000 ],
2238 [ -3.357888956000000 , -0.796017014000000 , -0.586234960000000 ],
2239 [ 1.937210085636364 , 0.000000000000000 , 0.000000000000000 ],
2240 [ 2.535702499636364 , -1.142898789000000 , -0.483732445000000 ],
2241 [ 2.536559541636364 , 0.417604441000000 , 0.628041164000000 ],
2242 [ 1.839206094636364 , -1.867622674000000 , -1.447211527000000 ],
2243 [ 2.398460708636364 , -3.035912794000000 , -1.954567993000000 ],
2244 [ 3.643017086636364 , -3.479350313000000 , -1.509647408000000 ],
2245 [ 4.330330569636364 , -2.744696418000000 , -0.547410307000000 ],
2246 [ 3.778030542636364 , -1.574952605000000 , -0.029436748000000 ],
2247 [ 0.875175807636364 , -1.513028491000000 , -1.784467064000000 ],
2248 [ 1.855450190636364 , -3.600082357000000 , -2.699896207000000 ],
2249 [ 4.071677021636363 , -4.387511286000000 , -1.908204233000000 ],
2250 [ 5.296344110636364 , -3.077497147000000 , -0.194005162000000 ],
2251 [ 4.310010938636363 , -1.004251641000000 , 0.722333197000000 ]],
2252 'positions 1.2':[[ -1.445967355 , -1.221065858 , 0.265808750 ],
2253 [ -0.945229913 , -0.047318091 , -0.209467563 ],
2254 [ 0.000000000 , 0.000000000 , 0.000000000 ],
2255 [ -0.683142700 , -2.127785201 , 1.005109011 ],
2256 [ -1.257798399 , -3.314090975 , 1.456540663 ],
2257 [ -2.590627730 , -3.605427919 , 1.179051667 ],
2258 [ -3.348500619 , -2.695116849 , 0.443286115 ],
2259 [ -2.782549405 , -1.509701903 , -0.013287247 ],
2260 [ 0.352786431 , -1.905463972 , 1.224781047 ],
2261 [ -0.656349187 , -4.009576034 , 2.026231320 ],
2262 [ -3.032993188 , -4.526384329 , 1.531085059 ],
2263 [ -4.385512900 , -2.907317436 , 0.221017935 ],
2264 [ -3.357888956 , -0.796017014 , -0.586234960 ],
2265 [ 2.324652103 , 0.000000000 , 0.000000000 ],
2266 [ 2.923144517 , -1.142898789 , -0.483732445 ],
2267 [ 2.924001559 , 0.417604441 , 0.628041164 ],
2268 [ 2.226648112 , -1.867622674 , -1.447211527 ],
2269 [ 2.785902726 , -3.035912794 , -1.954567993 ],
2270 [ 4.030459104 , -3.479350313 , -1.509647408 ],
2271 [ 4.717772587 , -2.744696418 , -0.547410307 ],
2272 [ 4.165472560 , -1.574952605 , -0.029436748 ],
2273 [ 1.262617825 , -1.513028491 , -1.784467064 ],
2274 [ 2.242892208 , -3.600082357 , -2.699896207 ],
2275 [ 4.459119039 , -4.387511286 , -1.908204233 ],
2276 [ 5.683786128 , -3.077497147 , -0.194005162 ],
2277 [ 4.697452956 , -1.004251641 , 0.722333197 ]],
2278 'positions 1.5':[[ -1.445967355 , -1.221065858 , 0.265808750 ],
2279 [ -0.945229913 , -0.047318091 , -0.209467563 ],
2280 [ 0.000000000 , 0.000000000 , 0.000000000 ],
2281 [ -0.683142700 , -2.127785201 , 1.005109011 ],
2282 [ -1.257798399 , -3.314090975 , 1.456540663 ],
2283 [ -2.590627730 , -3.605427919 , 1.179051667 ],
2284 [ -3.348500619 , -2.695116849 , 0.443286115 ],
2285 [ -2.782549405 , -1.509701903 , -0.013287247 ],
2286 [ 0.352786431 , -1.905463972 , 1.224781047 ],
2287 [ -0.656349187 , -4.009576034 , 2.026231320 ],
2288 [ -3.032993188 , -4.526384329 , 1.531085059 ],
2289 [ -4.385512900 , -2.907317436 , 0.221017935 ],
2290 [ -3.357888956 , -0.796017014 , -0.586234960 ],
2291 [ 2.905815129 , 0.000000000 , 0.000000000 ],
2292 [ 3.504307543 , -1.142898789 , -0.483732445 ],
2293 [ 3.505164585 , 0.417604441 , 0.628041164 ],
2294 [ 2.807811138 , -1.867622674 , -1.447211527 ],
2295 [ 3.367065752 , -3.035912794 , -1.954567993 ],
2296 [ 4.611622130 , -3.479350313 , -1.509647408 ],
2297 [ 5.298935613 , -2.744696418 , -0.547410307 ],
2298 [ 4.746635586 , -1.574952605 , -0.029436748 ],
2299 [ 1.843780851 , -1.513028491 , -1.784467064 ],
2300 [ 2.824055234 , -3.600082357 , -2.699896207 ],
2301 [ 5.040282065 , -4.387511286 , -1.908204233 ],
2302 [ 6.264949154 , -3.077497147 , -0.194005162 ],
2303 [ 5.278615982 , -1.004251641 , 0.722333197 ]],
2304 'positions 2.0':[[ -1.445967355 , -1.221065858 , 0.265808750 ],
2305 [ -0.945229913 , -0.047318091 , -0.209467563 ],
2306 [ 0.000000000 , 0.000000000 , 0.000000000 ],
2307 [ -0.683142700 , -2.127785201 , 1.005109011 ],
2308 [ -1.257798399 , -3.314090975 , 1.456540663 ],
2309 [ -2.590627730 , -3.605427919 , 1.179051667 ],
2310 [ -3.348500619 , -2.695116849 , 0.443286115 ],
2311 [ -2.782549405 , -1.509701903 , -0.013287247 ],
2312 [ 0.352786431 , -1.905463972 , 1.224781047 ],
2313 [ -0.656349187 , -4.009576034 , 2.026231320 ],
2314 [ -3.032993188 , -4.526384329 , 1.531085059 ],
2315 [ -4.385512900 , -2.907317436 , 0.221017935 ],
2316 [ -3.357888956 , -0.796017014 , -0.586234960 ],
2317 [ 3.874420172 , 0.000000000 , 0.000000000 ],
2318 [ 4.472912586 , -1.142898789 , -0.483732445 ],
2319 [ 4.473769628 , 0.417604441 , 0.628041164 ],
2320 [ 3.776416181 , -1.867622674 , -1.447211527 ],
2321 [ 4.335670795 , -3.035912794 , -1.954567993 ],
2322 [ 5.580227173 , -3.479350313 , -1.509647408 ],
2323 [ 6.267540656 , -2.744696418 , -0.547410307 ],
2324 [ 5.715240629 , -1.574952605 , -0.029436748 ],
2325 [ 2.812385894 , -1.513028491 , -1.784467064 ],
2326 [ 3.792660277 , -3.600082357 , -2.699896207 ],
2327 [ 6.008887108 , -4.387511286 , -1.908204233 ],
2328 [ 7.233554197 , -3.077497147 , -0.194005162 ],
2329 [ 6.247221025 , -1.004251641 , 0.722333197 ]]},
2331'Pyrazine_dimer': {
2332 'description': "Complex, S22, S26, dispersion bonded",
2333 'name': "Pyrazine_dimer",
2334 's26_number': "12",
2335 'interaction energy CC':-0.1821,
2336 'interaction energies s22x5':[-0.0733,-0.1956,-0.1310,-0.0425,-0.0082],
2337 'offset': -0.0135,
2338 'symbols': 'CCNCCNHHHHCCNCCNHHHH',
2339 'magmoms': None,
2340 'dimer atoms': [10,10],
2341 # Optimisation level: MP2/cc-pVTZ
2342 'positions':[[ -1.2471894, -1.1718212, -0.6961388],
2343 [ -1.2471894, -1.1718212, 0.6961388],
2344 [ -0.2589510, -1.7235771, 1.4144796],
2345 [ 0.7315327, -2.2652221, 0.6967288],
2346 [ 0.7315327, -2.2652221, -0.6967288],
2347 [ -0.2589510, -1.7235771, -1.4144796],
2348 [ -2.0634363, -0.7223199, -1.2472797],
2349 [ -2.0634363, -0.7223199, 1.2472797],
2350 [ 1.5488004, -2.7128282, 1.2475604],
2351 [ 1.5488004, -2.7128282, -1.2475604],
2352 [ -0.3380031, 2.0800608, 1.1300452],
2353 [ 0.8540254, 1.3593471, 1.1306308],
2354 [ 1.4701787, 0.9907598, 0.0000000],
2355 [ 0.8540254, 1.3593471, -1.1306308],
2356 [ -0.3380031, 2.0800608, -1.1300452],
2357 [ -0.9523059, 2.4528836, 0.0000000],
2358 [ -0.8103758, 2.3643033, 2.0618643],
2359 [ 1.3208583, 1.0670610, 2.0623986],
2360 [ 1.3208583, 1.0670610, -2.0623986],
2361 [ -0.8103758, 2.3643033, -2.0618643]],
2362 'positions 0.9':[[ 0.395653045 , 1.059432142 , -0.696139000 ],
2363 [ 0.395653045 , 1.059432142 , 0.696139000 ],
2364 [ -0.003263357 , 0.000227377 , 1.414480000 ],
2365 [ -0.391847355 , -1.059697307 , 0.696729000 ],
2366 [ -0.391847355 , -1.059697307 , -0.696729000 ],
2367 [ -0.003263357 , 0.000227377 , -1.414480000 ],
2368 [ 0.718983381 , 1.933370245 , -1.247280000 ],
2369 [ 0.718983381 , 1.933370245 , 1.247280000 ],
2370 [ -0.713152254 , -1.934362753 , 1.247560000 ],
2371 [ -0.713152254 , -1.934362753 , -1.247560000 ],
2372 [ 3.398538200 , 0.643131999 , 1.130045000 ],
2373 [ 2.862793235 , -0.642689433 , 1.130631000 ],
2374 [ 2.589772167 , -1.306738847 , 0.000000000 ],
2375 [ 2.862793235 , -0.642689433 , -1.130631000 ],
2376 [ 3.398538200 , 0.643131999 , -1.130045000 ],
2377 [ 3.676023139 , 1.305979850 , 0.000000000 ],
2378 [ 3.609496345 , 1.152471205 , 2.061864000 ],
2379 [ 2.643057716 , -1.147744338 , 2.062399000 ],
2380 [ 2.643057716 , -1.147744338 , -2.062399000 ],
2381 [ 3.609496345 , 1.152471205 , -2.061864000 ]],
2382 'positions 1.0':[[ 0.395653045000000 , 1.059432142000000 , -0.696139000000000 ],
2383 [ 0.395653045000000 , 1.059432142000000 , 0.696139000000000 ],
2384 [ -0.003263357000000 , 0.000227377000000 , 1.414480000000000 ],
2385 [ -0.391847355000000 , -1.059697307000000 , 0.696729000000000 ],
2386 [ -0.391847355000000 , -1.059697307000000 , -0.696729000000000 ],
2387 [ -0.003263357000000 , 0.000227377000000 , -1.414480000000000 ],
2388 [ 0.718983381000000 , 1.933370245000000 , -1.247280000000000 ],
2389 [ 0.718983381000000 , 1.933370245000000 , 1.247280000000000 ],
2390 [ -0.713152254000000 , -1.934362753000000 , 1.247560000000000 ],
2391 [ -0.713152254000000 , -1.934362753000000 , -1.247560000000000 ],
2392 [ 3.746481288363636 , 0.643131999000000 , 1.130045000000000 ],
2393 [ 3.210736323363636 , -0.642689433000000 , 1.130631000000000 ],
2394 [ 2.937715255363636 , -1.306738847000000 , 0.000000000000000 ],
2395 [ 3.210736323363636 , -0.642689433000000 , -1.130631000000000 ],
2396 [ 3.746481288363636 , 0.643131999000000 , -1.130045000000000 ],
2397 [ 4.023966227363637 , 1.305979850000000 , 0.000000000000000 ],
2398 [ 3.957439433363636 , 1.152471205000000 , 2.061864000000000 ],
2399 [ 2.991000804363636 , -1.147744338000000 , 2.062399000000000 ],
2400 [ 2.991000804363636 , -1.147744338000000 , -2.062399000000000 ],
2401 [ 3.957439433363636 , 1.152471205000000 , -2.061864000000000 ]],
2402 'positions 1.2':[[ 0.395653045 , 1.059432142 , -0.696139000 ],
2403 [ 0.395653045 , 1.059432142 , 0.696139000 ],
2404 [ -0.003263357 , 0.000227377 , 1.414480000 ],
2405 [ -0.391847355 , -1.059697307 , 0.696729000 ],
2406 [ -0.391847355 , -1.059697307 , -0.696729000 ],
2407 [ -0.003263357 , 0.000227377 , -1.414480000 ],
2408 [ 0.718983381 , 1.933370245 , -1.247280000 ],
2409 [ 0.718983381 , 1.933370245 , 1.247280000 ],
2410 [ -0.713152254 , -1.934362753 , 1.247560000 ],
2411 [ -0.713152254 , -1.934362753 , -1.247560000 ],
2412 [ 4.442367465 , 0.643131999 , 1.130045000 ],
2413 [ 3.906622500 , -0.642689433 , 1.130631000 ],
2414 [ 3.633601432 , -1.306738847 , 0.000000000 ],
2415 [ 3.906622500 , -0.642689433 , -1.130631000 ],
2416 [ 4.442367465 , 0.643131999 , -1.130045000 ],
2417 [ 4.719852404 , 1.305979850 , 0.000000000 ],
2418 [ 4.653325610 , 1.152471205 , 2.061864000 ],
2419 [ 3.686886981 , -1.147744338 , 2.062399000 ],
2420 [ 3.686886981 , -1.147744338 , -2.062399000 ],
2421 [ 4.653325610 , 1.152471205 , -2.061864000 ]],
2422 'positions 1.5':[[ 0.395653045 , 1.059432142 , -0.696139000 ],
2423 [ 0.395653045 , 1.059432142 , 0.696139000 ],
2424 [ -0.003263357 , 0.000227377 , 1.414480000 ],
2425 [ -0.391847355 , -1.059697307 , 0.696729000 ],
2426 [ -0.391847355 , -1.059697307 , -0.696729000 ],
2427 [ -0.003263357 , 0.000227377 , -1.414480000 ],
2428 [ 0.718983381 , 1.933370245 , -1.247280000 ],
2429 [ 0.718983381 , 1.933370245 , 1.247280000 ],
2430 [ -0.713152254 , -1.934362753 , 1.247560000 ],
2431 [ -0.713152254 , -1.934362753 , -1.247560000 ],
2432 [ 5.486196730 , 0.643131999 , 1.130045000 ],
2433 [ 4.950451765 , -0.642689433 , 1.130631000 ],
2434 [ 4.677430697 , -1.306738847 , 0.000000000 ],
2435 [ 4.950451765 , -0.642689433 , -1.130631000 ],
2436 [ 5.486196730 , 0.643131999 , -1.130045000 ],
2437 [ 5.763681669 , 1.305979850 , 0.000000000 ],
2438 [ 5.697154875 , 1.152471205 , 2.061864000 ],
2439 [ 4.730716246 , -1.147744338 , 2.062399000 ],
2440 [ 4.730716246 , -1.147744338 , -2.062399000 ],
2441 [ 5.697154875 , 1.152471205 , -2.061864000 ]],
2442 'positions 2.0':[[ 0.395653045 , 1.059432142 , -0.696139000 ],
2443 [ 0.395653045 , 1.059432142 , 0.696139000 ],
2444 [ -0.003263357 , 0.000227377 , 1.414480000 ],
2445 [ -0.391847355 , -1.059697307 , 0.696729000 ],
2446 [ -0.391847355 , -1.059697307 , -0.696729000 ],
2447 [ -0.003263357 , 0.000227377 , -1.414480000 ],
2448 [ 0.718983381 , 1.933370245 , -1.247280000 ],
2449 [ 0.718983381 , 1.933370245 , 1.247280000 ],
2450 [ -0.713152254 , -1.934362753 , 1.247560000 ],
2451 [ -0.713152254 , -1.934362753 , -1.247560000 ],
2452 [ 7.225912172 , 0.643131999 , 1.130045000 ],
2453 [ 6.690167207 , -0.642689433 , 1.130631000 ],
2454 [ 6.417146139 , -1.306738847 , 0.000000000 ],
2455 [ 6.690167207 , -0.642689433 , -1.130631000 ],
2456 [ 7.225912172 , 0.643131999 , -1.130045000 ],
2457 [ 7.503397111 , 1.305979850 , 0.000000000 ],
2458 [ 7.436870317 , 1.152471205 , 2.061864000 ],
2459 [ 6.470431688 , -1.147744338 , 2.062399000 ],
2460 [ 6.470431688 , -1.147744338 , -2.062399000 ],
2461 [ 7.436870317 , 1.152471205 , -2.061864000 ]]},
2463'Uracil_dimer_h-bonded': {
2464 'description': "Complex, S22, S26, 2 h-bonds, double h-bond, nucleic base",
2465 'name': "Uracil_dimer_h-bonded",
2466 's26_number': "05",
2467 'interaction energy CC':-0.8972,
2468 'interaction energies s22x5':[-0.8122,-0.8872,-0.7441,-0.4536,-0.1986],
2469 'offset': 0.0100,
2470 'symbols': 'OCNCCCNOHHHHOCNCCCNOHHHH',
2471 'magmoms': None,
2472 'dimer atoms': [12,12],
2473 # Optimisation level: MP2/cc-pVTZ
2474 'positions':[[ -1.4663316, 1.0121693, 0.0000000],
2475 [ -0.6281464, 1.9142678, 0.0000000],
2476 [ 0.7205093, 1.6882688, 0.0000000],
2477 [ 1.6367290, 2.7052764, 0.0000000],
2478 [ 1.2769036, 4.0061763, 0.0000000],
2479 [ -0.1286005, 4.3621549, 0.0000000],
2480 [ -0.9777230, 3.2396433, 0.0000000],
2481 [ -0.5972229, 5.4864066, 0.0000000],
2482 [ 2.0103504, 4.7938642, 0.0000000],
2483 [ 1.0232515, 0.7061820, 0.0000000],
2484 [ -1.9700268, 3.4323850, 0.0000000],
2485 [ 2.6690620, 2.3883417, 0.0000000],
2486 [ 1.4663316, -1.0121693, 0.0000000],
2487 [ 0.6281464, -1.9142678, 0.0000000],
2488 [ -0.7205093, -1.6882688, 0.0000000],
2489 [ -1.6367290, -2.7052764, 0.0000000],
2490 [ -1.2769036, -4.0061763, 0.0000000],
2491 [ 0.1286005, -4.3621549, 0.0000000],
2492 [ 0.9777230, -3.2396433, 0.0000000],
2493 [ 0.5972229, -5.4864066, 0.0000000],
2494 [ -2.0103504, -4.7938642, 0.0000000],
2495 [ -1.0232515, -0.7061820, 0.0000000],
2496 [ 1.9700268, -3.4323850, 0.0000000],
2497 [ -2.6690620, -2.3883417, 0.0000000]],
2498 'positions 0.9':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
2499 [ -0.664243938 , 1.036879148 , 0.000000000 ],
2500 [ -0.108663437 , 2.286389518 , 0.000000000 ],
2501 [ -0.864691937 , 3.427521953 , 0.000000000 ],
2502 [ -2.214231597 , 3.403909532 , 0.000000000 ],
2503 [ -2.909869859 , 2.131803891 , 0.000000000 ],
2504 [ -2.034924624 , 1.029301194 , 0.000000000 ],
2505 [ -4.115521524 , 1.958733959 , 0.000000000 ],
2506 [ -2.793840332 , 4.310799346 , 0.000000000 ],
2507 [ 0.917908194 , 2.334329905 , 0.000000000 ],
2508 [ -2.469325804 , 0.116551326 , 0.000000000 ],
2509 [ -0.300037631 , 4.348024043 , 0.000000000 ],
2510 [ 2.515009084 , 2.334329905 , 0.000000000 ],
2511 [ 3.179253022 , 1.297450757 , 0.000000000 ],
2512 [ 2.623672521 , 0.047940387 , 0.000000000 ],
2513 [ 3.379701020 , -1.093192048 , 0.000000000 ],
2514 [ 4.729240680 , -1.069579627 , 0.000000000 ],
2515 [ 5.424878943 , 0.202526014 , 0.000000000 ],
2516 [ 4.549933708 , 1.305028711 , 0.000000000 ],
2517 [ 6.630530608 , 0.375595946 , 0.000000000 ],
2518 [ 5.308849416 , -1.976469441 , 0.000000000 ],
2519 [ 1.597100890 , 0.000000000 , 0.000000000 ],
2520 [ 4.984334888 , 2.217778579 , 0.000000000 ],
2521 [ 2.815046715 , -2.013694138 , 0.000000000 ]],
2522 'positions 1.0':[[ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
2523 [ -0.664243938000000 , 1.036879148000000 , 0.000000000000000 ],
2524 [ -0.108663437000000 , 2.286389518000000 , 0.000000000000000 ],
2525 [ -0.864691937000000 , 3.427521953000000 , 0.000000000000000 ],
2526 [ -2.214231597000000 , 3.403909532000000 , 0.000000000000000 ],
2527 [ -2.909869859000000 , 2.131803891000000 , 0.000000000000000 ],
2528 [ -2.034924624000000 , 1.029301194000000 , 0.000000000000000 ],
2529 [ -4.115521524000000 , 1.958733959000000 , 0.000000000000000 ],
2530 [ -2.793840332000000 , 4.310799346000000 , 0.000000000000000 ],
2531 [ 0.917908194000000 , 2.334329905000000 , 0.000000000000000 ],
2532 [ -2.469325804000000 , 0.116551326000000 , 0.000000000000000 ],
2533 [ -0.300037631000000 , 4.348024043000000 , 0.000000000000000 ],
2534 [ 2.692464738545454 , 2.334329905000000 , 0.000000000000000 ],
2535 [ 3.356708676545455 , 1.297450757000000 , 0.000000000000000 ],
2536 [ 2.801128175545454 , 0.047940387000000 , 0.000000000000000 ],
2537 [ 3.557156674545455 , -1.093192048000000 , 0.000000000000000 ],
2538 [ 4.906696334545455 , -1.069579627000000 , 0.000000000000000 ],
2539 [ 5.602334597545455 , 0.202526014000000 , 0.000000000000000 ],
2540 [ 4.727389362545455 , 1.305028711000000 , 0.000000000000000 ],
2541 [ 6.807986262545454 , 0.375595946000000 , 0.000000000000000 ],
2542 [ 5.486305070545455 , -1.976469441000000 , 0.000000000000000 ],
2543 [ 1.774556544545455 , 0.000000000000000 , 0.000000000000000 ],
2544 [ 5.161790542545455 , 2.217778579000000 , 0.000000000000000 ],
2545 [ 2.992502369545454 , -2.013694138000000 , 0.000000000000000 ]],
2546 'positions 1.2':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
2547 [ -0.664243938 , 1.036879148 , 0.000000000 ],
2548 [ -0.108663437 , 2.286389518 , 0.000000000 ],
2549 [ -0.864691937 , 3.427521953 , 0.000000000 ],
2550 [ -2.214231597 , 3.403909532 , 0.000000000 ],
2551 [ -2.909869859 , 2.131803891 , 0.000000000 ],
2552 [ -2.034924624 , 1.029301194 , 0.000000000 ],
2553 [ -4.115521524 , 1.958733959 , 0.000000000 ],
2554 [ -2.793840332 , 4.310799346 , 0.000000000 ],
2555 [ 0.917908194 , 2.334329905 , 0.000000000 ],
2556 [ -2.469325804 , 0.116551326 , 0.000000000 ],
2557 [ -0.300037631 , 4.348024043 , 0.000000000 ],
2558 [ 3.047376048 , 2.334329905 , 0.000000000 ],
2559 [ 3.711619986 , 1.297450757 , 0.000000000 ],
2560 [ 3.156039485 , 0.047940387 , 0.000000000 ],
2561 [ 3.912067984 , -1.093192048 , 0.000000000 ],
2562 [ 5.261607644 , -1.069579627 , 0.000000000 ],
2563 [ 5.957245907 , 0.202526014 , 0.000000000 ],
2564 [ 5.082300672 , 1.305028711 , 0.000000000 ],
2565 [ 7.162897572 , 0.375595946 , 0.000000000 ],
2566 [ 5.841216380 , -1.976469441 , 0.000000000 ],
2567 [ 2.129467854 , 0.000000000 , 0.000000000 ],
2568 [ 5.516701852 , 2.217778579 , 0.000000000 ],
2569 [ 3.347413679 , -2.013694138 , 0.000000000 ]],
2570 'positions 1.5':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
2571 [ -0.664243938 , 1.036879148 , 0.000000000 ],
2572 [ -0.108663437 , 2.286389518 , 0.000000000 ],
2573 [ -0.864691937 , 3.427521953 , 0.000000000 ],
2574 [ -2.214231597 , 3.403909532 , 0.000000000 ],
2575 [ -2.909869859 , 2.131803891 , 0.000000000 ],
2576 [ -2.034924624 , 1.029301194 , 0.000000000 ],
2577 [ -4.115521524 , 1.958733959 , 0.000000000 ],
2578 [ -2.793840332 , 4.310799346 , 0.000000000 ],
2579 [ 0.917908194 , 2.334329905 , 0.000000000 ],
2580 [ -2.469325804 , 0.116551326 , 0.000000000 ],
2581 [ -0.300037631 , 4.348024043 , 0.000000000 ],
2582 [ 3.579743012 , 2.334329905 , 0.000000000 ],
2583 [ 4.243986950 , 1.297450757 , 0.000000000 ],
2584 [ 3.688406449 , 0.047940387 , 0.000000000 ],
2585 [ 4.444434948 , -1.093192048 , 0.000000000 ],
2586 [ 5.793974608 , -1.069579627 , 0.000000000 ],
2587 [ 6.489612871 , 0.202526014 , 0.000000000 ],
2588 [ 5.614667636 , 1.305028711 , 0.000000000 ],
2589 [ 7.695264536 , 0.375595946 , 0.000000000 ],
2590 [ 6.373583344 , -1.976469441 , 0.000000000 ],
2591 [ 2.661834818 , 0.000000000 , 0.000000000 ],
2592 [ 6.049068816 , 2.217778579 , 0.000000000 ],
2593 [ 3.879780643 , -2.013694138 , 0.000000000 ]],
2594 'positions 2.0':[[ 0.000000000 , 0.000000000 , 0.000000000 ],
2595 [ -0.664243938 , 1.036879148 , 0.000000000 ],
2596 [ -0.108663437 , 2.286389518 , 0.000000000 ],
2597 [ -0.864691937 , 3.427521953 , 0.000000000 ],
2598 [ -2.214231597 , 3.403909532 , 0.000000000 ],
2599 [ -2.909869859 , 2.131803891 , 0.000000000 ],
2600 [ -2.034924624 , 1.029301194 , 0.000000000 ],
2601 [ -4.115521524 , 1.958733959 , 0.000000000 ],
2602 [ -2.793840332 , 4.310799346 , 0.000000000 ],
2603 [ 0.917908194 , 2.334329905 , 0.000000000 ],
2604 [ -2.469325804 , 0.116551326 , 0.000000000 ],
2605 [ -0.300037631 , 4.348024043 , 0.000000000 ],
2606 [ 4.467021284 , 2.334329905 , 0.000000000 ],
2607 [ 5.131265222 , 1.297450757 , 0.000000000 ],
2608 [ 4.575684721 , 0.047940387 , 0.000000000 ],
2609 [ 5.331713220 , -1.093192048 , 0.000000000 ],
2610 [ 6.681252880 , -1.069579627 , 0.000000000 ],
2611 [ 7.376891143 , 0.202526014 , 0.000000000 ],
2612 [ 6.501945908 , 1.305028711 , 0.000000000 ],
2613 [ 8.582542808 , 0.375595946 , 0.000000000 ],
2614 [ 7.260861616 , -1.976469441 , 0.000000000 ],
2615 [ 3.549113090 , 0.000000000 , 0.000000000 ],
2616 [ 6.936347088 , 2.217778579 , 0.000000000 ],
2617 [ 4.767058915 , -2.013694138 , 0.000000000 ]]},
2619'Uracil_dimer_stack': {
2620 'description': "Complex, S22, S26, stack, dispersion bonded, nucleic base",
2621 'name': "Uracil_dimer_stack",
2622 's26_number': "13",
2623 'interaction energy CC':-0.4224,
2624 'interaction energies s22x5':[-0.2931,-0.4280,-0.2715,-0.1049,-0.0299],
2625 'offset': -0.0056,
2626 'symbols': 'NCHCHCONHCOHNCHCHCONHCOH',
2627 'magmoms': None,
2628 'dimer atoms': [12,12],
2629 # Optimisation level: MP2/cc-pVTZ
2630 'positions':[[ 2.0113587, -1.2132073, -0.0980673],
2631 [ 2.0257076, -0.6971797, -1.3644029],
2632 [ 2.2975208, -1.3910592, -2.1456459],
2633 [ 1.7145226, 0.5919651, -1.6124892],
2634 [ 1.7272873, 0.9908466, -2.6120050],
2635 [ 1.3089605, 1.4575340, -0.5205890],
2636 [ 0.9205926, 2.6110864, -0.6260457],
2637 [ 1.3768885, 0.8397454, 0.7346356],
2638 [ 1.0518040, 1.3862229, 1.5233710],
2639 [ 1.6459909, -0.4852113, 1.0187267],
2640 [ 1.5611090, -0.9718061, 2.1298059],
2641 [ 2.1294635, -2.2015046, 0.0568134],
2642 [ -2.0113587, 1.2132073, -0.0980673],
2643 [ -2.0257076, 0.6971797, -1.3644029],
2644 [ -2.2975208, 1.3910592, -2.1456459],
2645 [ -1.7145226, -0.5919651, -1.6124892],
2646 [ -1.7272873, -0.9908466, -2.6120050],
2647 [ -1.3089605, -1.4575340, -0.5205890],
2648 [ -0.9205926, -2.6110864, -0.6260457],
2649 [ -1.3768885, -0.8397454, 0.7346356],
2650 [ -1.0518040, -1.3862229, 1.5233710],
2651 [ -1.6459909, 0.4852113, 1.0187267],
2652 [ -1.5611090, 0.9718061, 2.1298059],
2653 [ -2.1294635, 2.2015046, 0.0568134]],
2654 'positions 0.9':[[ -0.277905006 , 1.293679543 , 0.176141970 ],
2655 [ -0.313143400 , 0.778657200 , -1.090194030 ],
2656 [ -0.556628453 , 1.482976305 , -1.871437030 ],
2657 [ -0.054429325 , -0.522034140 , -1.338280030 ],
2658 [ -0.083339176 , -0.920071815 , -2.337796030 ],
2659 [ 0.315741834 , -1.403319766 , -0.246380030 ],
2660 [ 0.657066634 , -2.571655559 , -0.351837030 ],
2661 [ 0.272892517 , -0.783286382 , 1.008844970 ],
2662 [ 0.575575188 , -1.342483138 , 1.797579970 ],
2663 [ 0.057676398 , 0.551482081 , 1.292935970 ],
2664 [ 0.162197796 , 1.034239706 , 2.404014970 ],
2665 [ -0.355882042 , 2.285950208 , 0.331021970 ],
2666 [ 3.306699593 , -1.293679543 , 0.176141970 ],
2667 [ 3.341937987 , -0.778657200 , -1.090194030 ],
2668 [ 3.585423040 , -1.482976305 , -1.871437030 ],
2669 [ 3.083223911 , 0.522034140 , -1.338280030 ],
2670 [ 3.112133763 , 0.920071815 , -2.337796030 ],
2671 [ 2.713052753 , 1.403319766 , -0.246380030 ],
2672 [ 2.371727953 , 2.571655559 , -0.351837030 ],
2673 [ 2.755902070 , 0.783286382 , 1.008844970 ],
2674 [ 2.453219399 , 1.342483138 , 1.797579970 ],
2675 [ 2.971118189 , -0.551482081 , 1.292935970 ],
2676 [ 2.866596791 , -1.034239706 , 2.404014970 ],
2677 [ 3.384676629 , -2.285950208 , 0.331021970 ]],
2678 'positions 1.0':[[ -0.277905006000000 , 1.293679543000000 , 0.176141970000000 ],
2679 [ -0.313143400000000 , 0.778657200000000 , -1.090194030000000 ],
2680 [ -0.556628453000000 , 1.482976305000000 , -1.871437030000000 ],
2681 [ -0.054429325000000 , -0.522034140000000 , -1.338280030000000 ],
2682 [ -0.083339176000000 , -0.920071815000000 , -2.337796030000000 ],
2683 [ 0.315741834000000 , -1.403319766000000 , -0.246380030000000 ],
2684 [ 0.657066634000000 , -2.571655559000000 , -0.351837030000000 ],
2685 [ 0.272892517000000 , -0.783286382000000 , 1.008844970000000 ],
2686 [ 0.575575188000000 , -1.342483138000000 , 1.797579970000000 ],
2687 [ 0.057676398000000 , 0.551482081000000 , 1.292935970000000 ],
2688 [ 0.162197796000000 , 1.034239706000000 , 2.404014970000000 ],
2689 [ -0.355882042000000 , 2.285950208000000 , 0.331021970000000 ],
2690 [ 3.643232324909091 , -1.293679543000000 , 0.176141970000000 ],
2691 [ 3.678470718909091 , -0.778657200000000 , -1.090194030000000 ],
2692 [ 3.921955771909091 , -1.482976305000000 , -1.871437030000000 ],
2693 [ 3.419756642909091 , 0.522034140000000 , -1.338280030000000 ],
2694 [ 3.448666494909091 , 0.920071815000000 , -2.337796030000000 ],
2695 [ 3.049585484909091 , 1.403319766000000 , -0.246380030000000 ],
2696 [ 2.708260684909091 , 2.571655559000000 , -0.351837030000000 ],
2697 [ 3.092434801909091 , 0.783286382000000 , 1.008844970000000 ],
2698 [ 2.789752130909091 , 1.342483138000000 , 1.797579970000000 ],
2699 [ 3.307650920909091 , -0.551482081000000 , 1.292935970000000 ],
2700 [ 3.203129522909091 , -1.034239706000000 , 2.404014970000000 ],
2701 [ 3.721209360909091 , -2.285950208000000 , 0.331021970000000 ]],
2702 'positions 1.2':[[ -0.277905006 , 1.293679543 , 0.176141970 ],
2703 [ -0.313143400 , 0.778657200 , -1.090194030 ],
2704 [ -0.556628453 , 1.482976305 , -1.871437030 ],
2705 [ -0.054429325 , -0.522034140 , -1.338280030 ],
2706 [ -0.083339176 , -0.920071815 , -2.337796030 ],
2707 [ 0.315741834 , -1.403319766 , -0.246380030 ],
2708 [ 0.657066634 , -2.571655559 , -0.351837030 ],
2709 [ 0.272892517 , -0.783286382 , 1.008844970 ],
2710 [ 0.575575188 , -1.342483138 , 1.797579970 ],
2711 [ 0.057676398 , 0.551482081 , 1.292935970 ],
2712 [ 0.162197796 , 1.034239706 , 2.404014970 ],
2713 [ -0.355882042 , 2.285950208 , 0.331021970 ],
2714 [ 4.316297789 , -1.293679543 , 0.176141970 ],
2715 [ 4.351536183 , -0.778657200 , -1.090194030 ],
2716 [ 4.595021236 , -1.482976305 , -1.871437030 ],
2717 [ 4.092822107 , 0.522034140 , -1.338280030 ],
2718 [ 4.121731959 , 0.920071815 , -2.337796030 ],
2719 [ 3.722650949 , 1.403319766 , -0.246380030 ],
2720 [ 3.381326149 , 2.571655559 , -0.351837030 ],
2721 [ 3.765500266 , 0.783286382 , 1.008844970 ],
2722 [ 3.462817595 , 1.342483138 , 1.797579970 ],
2723 [ 3.980716385 , -0.551482081 , 1.292935970 ],
2724 [ 3.876194987 , -1.034239706 , 2.404014970 ],
2725 [ 4.394274825 , -2.285950208 , 0.331021970 ]],
2726 'positions 1.5':[[ -0.277905006 , 1.293679543 , 0.176141970 ],
2727 [ -0.313143400 , 0.778657200 , -1.090194030 ],
2728 [ -0.556628453 , 1.482976305 , -1.871437030 ],
2729 [ -0.054429325 , -0.522034140 , -1.338280030 ],
2730 [ -0.083339176 , -0.920071815 , -2.337796030 ],
2731 [ 0.315741834 , -1.403319766 , -0.246380030 ],
2732 [ 0.657066634 , -2.571655559 , -0.351837030 ],
2733 [ 0.272892517 , -0.783286382 , 1.008844970 ],
2734 [ 0.575575188 , -1.342483138 , 1.797579970 ],
2735 [ 0.057676398 , 0.551482081 , 1.292935970 ],
2736 [ 0.162197796 , 1.034239706 , 2.404014970 ],
2737 [ -0.355882042 , 2.285950208 , 0.331021970 ],
2738 [ 5.325895984 , -1.293679543 , 0.176141970 ],
2739 [ 5.361134378 , -0.778657200 , -1.090194030 ],
2740 [ 5.604619431 , -1.482976305 , -1.871437030 ],
2741 [ 5.102420302 , 0.522034140 , -1.338280030 ],
2742 [ 5.131330154 , 0.920071815 , -2.337796030 ],
2743 [ 4.732249144 , 1.403319766 , -0.246380030 ],
2744 [ 4.390924344 , 2.571655559 , -0.351837030 ],
2745 [ 4.775098461 , 0.783286382 , 1.008844970 ],
2746 [ 4.472415790 , 1.342483138 , 1.797579970 ],
2747 [ 4.990314580 , -0.551482081 , 1.292935970 ],
2748 [ 4.885793182 , -1.034239706 , 2.404014970 ],
2749 [ 5.403873020 , -2.285950208 , 0.331021970 ]],
2750 'positions 2.0':[[ -0.277905006 , 1.293679543 , 0.176141970 ],
2751 [ -0.313143400 , 0.778657200 , -1.090194030 ],
2752 [ -0.556628453 , 1.482976305 , -1.871437030 ],
2753 [ -0.054429325 , -0.522034140 , -1.338280030 ],
2754 [ -0.083339176 , -0.920071815 , -2.337796030 ],
2755 [ 0.315741834 , -1.403319766 , -0.246380030 ],
2756 [ 0.657066634 , -2.571655559 , -0.351837030 ],
2757 [ 0.272892517 , -0.783286382 , 1.008844970 ],
2758 [ 0.575575188 , -1.342483138 , 1.797579970 ],
2759 [ 0.057676398 , 0.551482081 , 1.292935970 ],
2760 [ 0.162197796 , 1.034239706 , 2.404014970 ],
2761 [ -0.355882042 , 2.285950208 , 0.331021970 ],
2762 [ 7.008559644 , -1.293679543 , 0.176141970 ],
2763 [ 7.043798038 , -0.778657200 , -1.090194030 ],
2764 [ 7.287283091 , -1.482976305 , -1.871437030 ],
2765 [ 6.785083962 , 0.522034140 , -1.338280030 ],
2766 [ 6.813993814 , 0.920071815 , -2.337796030 ],
2767 [ 6.414912804 , 1.403319766 , -0.246380030 ],
2768 [ 6.073588004 , 2.571655559 , -0.351837030 ],
2769 [ 6.457762121 , 0.783286382 , 1.008844970 ],
2770 [ 6.155079450 , 1.342483138 , 1.797579970 ],
2771 [ 6.672978240 , -0.551482081 , 1.292935970 ],
2772 [ 6.568456842 , -1.034239706 , 2.404014970 ],
2773 [ 7.086536680 , -2.285950208 , 0.331021970 ]]},
2775'Water_dimer': {
2776 'description': "Complex, S22, S26, 1 h-bond, OH-O",
2777 'name': "Water_dimer",
2778 's26_number': "02",
2779 'interaction energy CC':-0.2177,
2780 'interaction energies s22x5':[-0.1873,-0.2155,-0.1752,-0.0993,-0.0416],
2781 'offset': 0.0022,
2782 'symbols': 'OHHOHH',
2783 'magmoms': None,
2784 'dimer atoms': [3,3],
2785 # Optimisation level: CCSD(T)/cc-pVQZ
2786 'positions':[[ -1.551007, -0.114520, 0.000000],
2787 [ -1.934259, 0.762503, 0.000000],
2788 [ -0.599677, 0.040712, 0.000000],
2789 [ 1.350625, 0.111469, 0.000000],
2790 [ 1.680398, -0.373741, -0.758561],
2791 [ 1.680398, -0.373741, 0.758561]],
2792 'positions 0.9':[[ -0.956332646 , -0.120638358 , 0.000000000 ],
2793 [ -1.307535174 , 0.769703274 , 0.000000000 ],
2794 [ 0.000000000 , 0.000000000 , 0.000000000 ],
2795 [ 1.756426600 , 0.000000000 , 0.000000000 ],
2796 [ 2.068390928 , -0.496847294 , -0.758561000 ],
2797 [ 2.068390928 , -0.496847294 , 0.758561000 ]],
2798 'positions 1.0':[[ -0.956332646000000 , -0.120638358000000 , 0.000000000000000 ],
2799 [ -1.307535174000000 , 0.769703274000000 , 0.000000000000000 ],
2800 [ 0.000000000000000 , 0.000000000000000 , 0.000000000000000 ],
2801 [ 1.951585111090909 , 0.000000000000000 , 0.000000000000000 ],
2802 [ 2.263549439090909 , -0.496847294000000 , -0.758561000000000 ],
2803 [ 2.263549439090909 , -0.496847294000000 , 0.758561000000000 ]],
2804 'positions 1.2':[[ -0.956332646 , -0.120638358 , 0.000000000 ],
2805 [ -1.307535174 , 0.769703274 , 0.000000000 ],
2806 [ 0.000000000 , 0.000000000 , 0.000000000 ],
2807 [ 2.341902133 , 0.000000000 , 0.000000000 ],
2808 [ 2.653866461 , -0.496847294 , -0.758561000 ],
2809 [ 2.653866461 , -0.496847294 , 0.758561000 ]],
2810 'positions 1.5':[[ -0.956332646 , -0.120638358 , 0.000000000 ],
2811 [ -1.307535174 , 0.769703274 , 0.000000000 ],
2812 [ 0.000000000 , 0.000000000 , 0.000000000 ],
2813 [ 2.927377666 , 0.000000000 , 0.000000000 ],
2814 [ 3.239341994 , -0.496847294 , -0.758561000 ],
2815 [ 3.239341994 , -0.496847294 , 0.758561000 ]],
2816 'positions 2.0':[[ -0.956332646 , -0.120638358 , 0.000000000 ],
2817 [ -1.307535174 , 0.769703274 , 0.000000000 ],
2818 [ 0.000000000 , 0.000000000 , 0.000000000 ],
2819 [ 3.903170222 , 0.000000000 , 0.000000000 ],
2820 [ 4.215134550 , -0.496847294 , -0.758561000 ],
2821 [ 4.215134550 , -0.496847294 , 0.758561000 ]]},
2823# --- s26 ---#
2824'Methanol_dimer': {
2825 'description': "1 h-bond, OH-O, S26",
2826 'name': "Methanol_dimer",
2827 's26_number': "23",
2828 'interaction energy MP2':-0.1947,
2829 'interaction energy CC':-0.2472,
2830 'symbols': 'COHHHHCOHHHH',
2831 'magmoms': None,
2832 # Optimisation level: MP2/cc-pVTZ
2833 'positions':[[ -2.114335, -0.445120, 0.221169],
2834 [ -1.298032, 0.687432, -0.091609],
2835 [ -1.514720, -1.087407, 0.858397],
2836 [ -2.389026, -0.999598, -0.675819],
2837 [ -3.014036, -0.146131, 0.758353],
2838 [ -1.779011, 1.249219, -0.706289],
2839 [ 2.245711, 0.159561, 0.329180],
2840 [ 1.285289, -0.472004, -0.501635],
2841 [ 3.156806, -0.431037, 0.275178],
2842 [ 1.921474, 0.200114, 1.371809],
2843 [ 2.472512, 1.174527, -0.005695],
2844 [ 0.459691, 0.030236, -0.432082]]},
2845'Methanol-formaldehyde_complex': {
2846 'description': "1 h-bond, OH-O, S26",
2847 's26_number': "24",
2848 'name': "Methanol-formaldehyde_complex",
2849 'interaction energy MP2':-0.1375,
2850 'interaction energy CC':-0.2303,
2851 'symbols': 'COHHHHCOHH',
2852 'magmoms': None,
2853 # Optimisation level: MP2/cc-pVTZ
2854 'positions':[[ 1.4073776162, 1.0401758064, 2.0396751091],
2855 [ 0.9349167370, 0.2900025037, 0.9338944612],
2856 [ 2.1022348002, 0.4092302046, 2.5857336738],
2857 [ 0.6031517696, 1.3305232490, 2.7201012084],
2858 [ 1.9382206717, 1.9424443037, 1.7274684180],
2859 [ 0.2386426835, 0.8096239461, 0.5150020113],
2860 [ -2.0809868810, -0.1309834084, 0.2601720974],
2861 [ -1.6206107677, 0.9480216819, -0.1003790153],
2862 [ -3.1316901290, -0.3840062180, 0.0820343467],
2863 [ -1.4275985002, -0.8637260692, 0.7543476894]]},
2864'Methyl_amide_dimer_alpha': {
2865 'description': "1 h-bond, NH-O, S26",
2866 's26_number': "25",
2867 'name': "Methyl_amide_dimer_alpha",
2868 'interaction energy MP2':-0.2068,
2869 'interaction energy CC':-0.2901,
2870 'symbols': 'CCOHHHNHHCCOHHHNHH',
2871 'magmoms': None,
2872 # Optimisation level: DFT TPSS/TZVP (hydrogen positions optimized)
2873 'positions':[[ 5.575000, 7.306000, -12.014000],
2874 [ 4.318000, 8.065000, -12.345000],
2875 [ 4.212000, 9.236000, -11.986000],
2876 [ 6.072000, 7.809000, -11.186000],
2877 [ 6.246000, 7.323000, -12.882000],
2878 [ 5.392000, 6.256000, -11.755000],
2879 [ 3.378000, 7.446000, -13.058000],
2880 [ 3.468000, 6.488000, -13.367000],
2881 [ 2.561000, 7.968000, -13.350000],
2882 [ 0.768000, 8.395000, -9.9890000],
2883 [ 1.666000, 9.133000, -8.9870000],
2884 [ 1.355000, 9.267000, -7.8060000],
2885 [ -0.014000, 9.085000, -10.326000],
2886 [ 0.289000, 7.561000, -9.4730000],
2887 [ 1.315000, 8.032000, -10.865000],
2888 [ 2.798000, 9.666000, -9.4430000],
2889 [ 3.139000, 9.599000, -10.401000],
2890 [ 3.350000, 10.195000, -8.779000]]},
2891'Methyl_amide_dimer_beta': {
2892 'description': "1 h-bond, NH-O, S26",
2893 'name': "Methyl_amide_dimer_beta",
2894 's26_number': "26",
2895 'interaction energy MP2':-0.2342,
2896 'interaction energy CC':-0.3317,
2897 'symbols': 'CCOHHHNHHCCOHHHNHH',
2898 'magmoms': None,
2899 # Optimisation level: DFT TPSS/TZVP (hydrogen positions optimized)
2900 'positions':[[ 0.300000, -7.945000, -4.8440000],
2901 [ -1.133000, -7.581000, -4.4840000],
2902 [ -1.612000, -7.787000, -3.3770000],
2903 [ 0.650000, -7.434000, -5.7440000],
2904 [ 0.351000, -9.028000, -5.0100000],
2905 [ 0.952000, -7.712000, -3.9990000],
2906 [ -1.811000, -7.075000, -5.4730000],
2907 [ -2.781000, -6.832000, -5.3080000],
2908 [ -1.403000, -6.863000, -6.3820000],
2909 [ -0.931000, -6.425000, -10.105000],
2910 [ 0.041000, -6.447000, -8.9820000],
2911 [ -0.356000, -6.488000, -7.8210000],
2912 [ -0.492000, -6.635000, -11.086000],
2913 [ -1.398000, -5.434000, -10.143000],
2914 [ -1.724000, -7.150000, -9.9060000],
2915 [ 1.318000, -6.364000, -9.3020000],
2916 [ 1.636000, -6.336000, -10.260000],
2917 [ 2.015000, -6.339000, -8.5670000]]},
2918}
2921def create_s22_system(name, dist=None, **kwargs):
2922 """Create S22/S26/s22x5 system.
2923 """
2924 s22_,s22x5_,s22_name,dist = identify_s22_sys(name,dist)
2925 if s22_ is True:
2926 d = data[s22_name]
2927 return Atoms(d['symbols'], d['positions'], **kwargs)
2928 elif s22x5_ is True:
2929 d = data[s22_name]
2930 pos = 'positions '+dist
2931 return Atoms(d['symbols'], d[pos], **kwargs)
2932 else:
2933 raise NotImplementedError('s22/s26/s22x5 creation failed')
2936def identify_s22_sys(name,dist=None):
2937 s22_ = False
2938 s22x5_ = False
2939 if (name in s22 or name in s26) and dist == None:
2940 s22_name = name
2941 s22_ = True
2942 elif name in s22x5 and dist == None:
2943 s22_name, dist = get_s22x5_id(name)
2944 s22x5_ = True
2945 elif name in s22 and dist != None:
2946 dist_ = str(dist)
2947 if dist_ not in ['0.9','1.0','1.2','1.5','2.0']:
2948 raise KeyError('Bad s22x5 distance specified: %s' % dist_)
2949 else:
2950 s22_name = name
2951 dist = dist_
2952 s22x5_ = True
2953 if s22_ is False and s22x5_ is False:
2954 raise KeyError('s22 combination %s %s not in database' %(name,str(dist)))
2955 return s22_, s22x5_, s22_name, dist
2958def get_s22x5_id(name):
2959 """Get main name and relative separation distance of an S22x5 system.
2960 """
2961 s22_name = name[:-4]
2962 dist = name[-3:]
2963 return s22_name, dist
2966def get_s22_number(name,dist=None):
2967 """Returns the S22/S26 database number of a system as a string.
2968 """
2969 s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
2970 return data[s22_name]['s26_number']
2973def get_interaction_energy_cc(name,dist=None):
2974 """Returns the S22/S26 CCSD(T)/CBS CP interaction energy in eV.
2975 """
2976 s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
2977 return data[s22_name]['interaction energy CC']
2980def get_interaction_energy_s22(name,dist=None):
2981 """Returns the S22/S26 CCSD(T)/CBS CP interaction energy in eV.
2982 """
2983 s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
2984 e = get_interaction_energy_cc(s22_name)
2985 return e
2988def get_interaction_energy_s22x5(name, dist=None, correct_offset=True):
2989 """Returns the S22x5 CCSD(T)/CBS CP interaction energy in eV.
2990 """
2991 s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
2992 if dist_ == '0.9':
2993 i = 0
2994 elif dist_ == '1.0':
2995 i = 1
2996 elif dist_ == '1.2':
2997 i = 2
2998 elif dist_ == '1.5':
2999 i = 3
3000 elif dist_ == '2.0':
3001 i = 4
3002 else:
3003 raise KeyError('error, mate!')
3004 e = data[s22_name]['interaction energies s22x5'][i]
3005 if correct_offset == True:
3006 e *= data[s22_name]['interaction energy CC']/data[s22_name]['interaction energies s22x5'][1]
3007 return e
3010def get_name(name,dist=None):
3011 """Returns the database name of an s22 system
3012 """
3013 s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
3014 if s22x5_ is True:
3015 raise KeyError('System may not be in s22x5')
3016 return data[name]['name']
3019def get_number_of_dimer_atoms(name,dist=None):
3020 """Returns the number of atoms in each s22 dimer as a list; [x,y].
3021 """
3022 s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
3023 return data[s22_name]['dimer atoms']
3026def get_s22x5_distance(name, dist=None):
3027 """Returns the relative intermolecular distance in angstroms.
3028 Values are in Angstrom and are relative to the original s22 distance.
3029 """
3030 s22_,s22x5_,s22_name,dist_ = identify_s22_sys(name,dist)
3031 if s22_ is True:
3032 raise KeyError('System must be in s22x5')
3033 else:
3034 x00 = data[s22_name]['positions 1.0'][0][0]
3035 x01 = data[s22_name]['positions 1.0'][-1][0]
3036 x10 = data[s22_name]['positions '+dist_][0][0]
3037 x11 = data[s22_name]['positions '+dist_][-1][0]
3038 d0 = x01 - x00
3039 d1 = x11 - x10
3040 return d1-d0