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calc-checkpoint.amp
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calc-checkpoint.amp
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dict(descriptor="dict(Gs={'H': [{'type': 'G2', 'element': 'H', 'eta': 0.05}, {'type': 'G2', 'element': 'O', 'eta': 0.05}, {'type': 'G2', 'element': 'H', 'eta': 4.0}, {'type': 'G2', 'element': 'O', 'eta': 4.0}, {'type': 'G2', 'element': 'H', 'eta': 20.0}, {'type': 'G2', 'element': 'O', 'eta': 20.0}, {'type': 'G2', 'element': 'H', 'eta': 80.0}, {'type': 'G2', 'element': 'O', 'eta': 80.0}, {'type': 'G4', 'elements': ['H', 'H'], 'eta': 0.005, 'gamma': 1.0, 'zeta': 1.0}, {'type': 'G4', 'elements': ['H', 'O'], 'eta': 0.005, 'gamma': 1.0, 'zeta': 1.0}, {'type': 'G4', 'elements': ['O', 'O'], 'eta': 0.005, 'gamma': 1.0, 'zeta': 1.0}, {'type': 'G4', 'elements': ['H', 'H'], 'eta': 0.005, 'gamma': -1.0, 'zeta': 1.0}, {'type': 'G4', 'elements': ['H', 'O'], 'eta': 0.005, 'gamma': -1.0, 'zeta': 1.0}, {'type': 'G4', 'elements': ['O', 'O'], 'eta': 0.005, 'gamma': -1.0, 'zeta': 1.0}, {'type': 'G4', 'elements': ['H', 'H'], 'eta': 0.005, 'gamma': 1.0, 'zeta': 4.0}, {'type': 'G4', 'elements': ['H', 'O'], 'eta': 0.005, 'gamma': 1.0, 'zeta': 4.0}, {'type': 'G4', 'elements': ['O', 'O'], 'eta': 0.005, 'gamma': 1.0, 'zeta': 4.0}, {'type': 'G4', 'elements': ['H', 'H'], 'eta': 0.005, 'gamma': -1.0, 'zeta': 4.0}, {'type': 'G4', 'elements': ['H', 'O'], 'eta': 0.005, 'gamma': -1.0, 'zeta': 4.0}, {'type': 'G4', 'elements': ['O', 'O'], 'eta': 0.005, 'gamma': -1.0, 'zeta': 4.0}], 'O': [{'type': 'G2', 'element': 'H', 'eta': 0.05}, {'type': 'G2', 'element': 'O', 'eta': 0.05}, {'type': 'G2', 'element': 'H', 'eta': 4.0}, {'type': 'G2', 'element': 'O', 'eta': 4.0}, {'type': 'G2', 'element': 'H', 'eta': 20.0}, {'type': 'G2', 'element': 'O', 'eta': 20.0}, {'type': 'G2', 'element': 'H', 'eta': 80.0}, {'type': 'G2', 'element': 'O', 'eta': 80.0}, {'type': 'G4', 'elements': ['H', 'H'], 'eta': 0.005, 'gamma': 1.0, 'zeta': 1.0}, {'type': 'G4', 'elements': ['H', 'O'], 'eta': 0.005, 'gamma': 1.0, 'zeta': 1.0}, {'type': 'G4', 'elements': ['O', 'O'], 'eta': 0.005, 'gamma': 1.0, 'zeta': 1.0}, {'type': 'G4', 'elements': ['H', 'H'], 'eta': 0.005, 'gamma': -1.0, 'zeta': 1.0}, {'type': 'G4', 'elements': ['H', 'O'], 'eta': 0.005, 'gamma': -1.0, 'zeta': 1.0}, {'type': 'G4', 'elements': ['O', 'O'], 'eta': 0.005, 'gamma': -1.0, 'zeta': 1.0}, {'type': 'G4', 'elements': ['H', 'H'], 'eta': 0.005, 'gamma': 1.0, 'zeta': 4.0}, {'type': 'G4', 'elements': ['H', 'O'], 'eta': 0.005, 'gamma': 1.0, 'zeta': 4.0}, {'type': 'G4', 'elements': ['O', 'O'], 'eta': 0.005, 'gamma': 1.0, 'zeta': 4.0}, {'type': 'G4', 'elements': ['H', 'H'], 'eta': 0.005, 'gamma': -1.0, 'zeta': 4.0}, {'type': 'G4', 'elements': ['H', 'O'], 'eta': 0.005, 'gamma': -1.0, 'zeta': 4.0}, {'type': 'G4', 'elements': ['O', 'O'], 'eta': 0.005, 'gamma': -1.0, 'zeta': 4.0}]},\n cutoff={'name': 'Cosine', 'kwargs': {'Rc': 6.5}},\n elements=['H', 'O'],\n importname='.descriptor.gaussian.Gaussian',\n mode='atom-centered',\n version='2015.12')\n",
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