diff --git a/.gitignore b/.gitignore index ebee2dc4..83cdf329 100644 --- a/.gitignore +++ b/.gitignore @@ -45,3 +45,7 @@ install/ # Users commonly store their specific CMake settings in a toolchain file toolchain.cmake + +# Recommended directory for downloading basis sets +reference_data/basis_sets +!reference_data/basis_set/defaults \ No newline at end of file diff --git a/experimental/src/chemcache/atomic_densities/3-21g.cpp b/experimental/src/chemcache/atomic_densities/3-21g.cpp new file mode 100644 index 00000000..ca75dc24 --- /dev/null +++ b/experimental/src/chemcache/atomic_densities/3-21g.cpp @@ -0,0 +1,1665 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_densities.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_densities.py is run. + */ + +#include "atomic_densities.hpp" +#include + +namespace chemcache { + +using atomic_basis_pt = simde::AtomicBasisSetFromZ; +using atomic_den_pt = simde::AtomDenFromZ; +using atomic_den_t = simde::type::el_density; +using tensor_t = simde::type::tensor; +using atomic_bs_t = simde::type::atomic_basis_set; +using ao_bs_t = simde::type::ao_basis_set; +using aos_t = simde::type::ao_space; + +static constexpr auto module_desc = R"( +3-21g atomic densities +--------------------------------- + +This module returns precomputed atomic densities in this basis set. +This module was autogenerated. +)"; + +MODULE_CTOR(three_dash_21g_atom_dm) { + description(module_desc); + satisfies_property_type(); + add_submodule("AO Basis"); + +} + +MODULE_RUN(three_dash_21g_atom_dm) { + const auto& [Z] = atomic_den_pt::unwrap_inputs(inputs); + auto& ao_mod = submods.at("AO Basis"); + auto atom_bs = ao_mod.run_as(Z); + // convert atomic_basis_set -> ao_basis_set -> ao_space + ao_bs_t ao_bs; + ao_bs.add_center(atom_bs); + aos_t aos(ao_bs); + auto rv = results(); + + switch(Z) { + case(1): { + tensor_t atom_dm{ + {0.13943323, 0.26785413}, + {0.26785413, 0.51455337}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(2): { + tensor_t atom_dm{ + {0.41937950, 0.60195990}, + {0.60195990, 0.86402823}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(3): { + tensor_t atom_dm{ + {2.00259878, 0.05435339, 0.00000000, 0.00000000, 0.00000000, -0.18544663, 0.00000000, 0.00000000, 0.00000000}, + {0.05435339, 0.14909975, 0.00000000, 0.00000000, 0.00000000, 0.25633062, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.18544663, 0.25633062, 0.00000000, 0.00000000, 0.00000000, 0.47990832, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(4): { + tensor_t atom_dm{ + {2.06440649, 0.05280726, 0.00000000, 0.00000000, 0.00000000, -0.41182142, 0.00000000, 0.00000000, 0.00000000}, + {0.05280726, 0.11687705, 0.00000000, 0.00000000, 0.00000000, 0.37280687, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.41182142, 0.37280687, 0.00000000, 0.00000000, 0.00000000, 1.35416229, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(5): { + tensor_t atom_dm{ + {2.05917600, 0.02504200, 0.00000000, 0.00000000, 0.00000000, -0.41054590, 0.00000000, 0.00000000, 0.00000000}, + {0.02504200, 0.17879773, 0.00000000, 0.00000000, 0.00000000, 0.44337196, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.09949026, 0.00000000, 0.00000000, 0.00000000, 0.10724397, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.09949026, 0.00000000, 0.00000000, 0.00000000, 0.10724397, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09949026, 0.00000000, 0.00000000, 0.00000000, 0.10724397}, + {-0.41054590, 0.44337196, 0.00000000, 0.00000000, 0.00000000, 1.20811851, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.10724397, 0.00000000, 0.00000000, 0.00000000, 0.11560197, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.10724397, 0.00000000, 0.00000000, 0.00000000, 0.11560197, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.10724397, 0.00000000, 0.00000000, 0.00000000, 0.11560197}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(6): { + tensor_t atom_dm{ + {2.06221496, 0.03625620, 0.00000000, 0.00000000, 0.00000000, -0.43574034, 0.00000000, 0.00000000, 0.00000000}, + {0.03625620, 0.15867401, 0.00000000, 0.00000000, 0.00000000, 0.42480529, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.20167680, 0.00000000, 0.00000000, 0.00000000, 0.21760205, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.20167680, 0.00000000, 0.00000000, 0.00000000, 0.21760205, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20167680, 0.00000000, 0.00000000, 0.00000000, 0.21760205}, + {-0.43574034, 0.42480529, 0.00000000, 0.00000000, 0.00000000, 1.27551158, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.21760205, 0.00000000, 0.00000000, 0.00000000, 0.23478482, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.21760205, 0.00000000, 0.00000000, 0.00000000, 0.23478482, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.21760205, 0.00000000, 0.00000000, 0.00000000, 0.23478482}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(7): { + tensor_t atom_dm{ + {2.06347599, 0.04789290, 0.00000000, 0.00000000, 0.00000000, -0.45356235, 0.00000000, 0.00000000, 0.00000000}, + {0.04789290, 0.14535500, 0.00000000, 0.00000000, 0.00000000, 0.40960696, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.30390186, 0.00000000, 0.00000000, 0.00000000, 0.32912464, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.30390186, 0.00000000, 0.00000000, 0.00000000, 0.32912464, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30390186, 0.00000000, 0.00000000, 0.00000000, 0.32912464}, + {-0.45356235, 0.40960696, 0.00000000, 0.00000000, 0.00000000, 1.32340885, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.32912464, 0.00000000, 0.00000000, 0.00000000, 0.35644083, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.32912464, 0.00000000, 0.00000000, 0.00000000, 0.35644083, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.32912464, 0.00000000, 0.00000000, 0.00000000, 0.35644083}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(8): { + tensor_t atom_dm{ + {2.06102845, 0.04405173, 0.00000000, 0.00000000, 0.00000000, -0.45837271, 0.00000000, 0.00000000, 0.00000000}, + {0.04405173, 0.15418991, 0.00000000, 0.00000000, 0.00000000, 0.42073840, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.41652490, 0.00000000, 0.00000000, 0.00000000, 0.44419687, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.41652490, 0.00000000, 0.00000000, 0.00000000, 0.44419687, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.41652490, 0.00000000, 0.00000000, 0.00000000, 0.44419687}, + {-0.45837271, 0.42073840, 0.00000000, 0.00000000, 0.00000000, 1.31148730, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.44419687, 0.00000000, 0.00000000, 0.00000000, 0.47370724, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.44419687, 0.00000000, 0.00000000, 0.00000000, 0.47370724, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.44419687, 0.00000000, 0.00000000, 0.00000000, 0.47370724}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(9): { + tensor_t atom_dm{ + {2.06010274, 0.04670008, 0.00000000, 0.00000000, 0.00000000, -0.46489318, 0.00000000, 0.00000000, 0.00000000}, + {0.04670008, 0.15300777, 0.00000000, 0.00000000, 0.00000000, 0.41967335, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.52490314, 0.00000000, 0.00000000, 0.00000000, 0.55914625, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.52490314, 0.00000000, 0.00000000, 0.00000000, 0.55914625, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52490314, 0.00000000, 0.00000000, 0.00000000, 0.55914625}, + {-0.46489318, 0.41967335, 0.00000000, 0.00000000, 0.00000000, 1.32296443, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.55914625, 0.00000000, 0.00000000, 0.00000000, 0.59562328, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.55914625, 0.00000000, 0.00000000, 0.00000000, 0.59562328, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.55914625, 0.00000000, 0.00000000, 0.00000000, 0.59562328}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(10): { + tensor_t atom_dm{ + {2.05966969, 0.04904475, 0.00000000, 0.00000000, 0.00000000, -0.47027649, 0.00000000, 0.00000000, 0.00000000}, + {0.04904475, 0.15128890, 0.00000000, 0.00000000, 0.00000000, 0.41781234, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.63349260, 0.00000000, 0.00000000, 0.00000000, 0.67395170, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.63349260, 0.00000000, 0.00000000, 0.00000000, 0.67395170, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.63349260, 0.00000000, 0.00000000, 0.00000000, 0.67395170}, + {-0.47027649, 0.41781234, 0.00000000, 0.00000000, 0.00000000, 1.33338733, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.67395170, 0.00000000, 0.00000000, 0.00000000, 0.71699479, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.67395170, 0.00000000, 0.00000000, 0.00000000, 0.71699479, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.67395170, 0.00000000, 0.00000000, 0.00000000, 0.71699479}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(11): { + tensor_t atom_dm{ + {2.10797692, -0.48012812, 0.00000000, 0.00000000, 0.00000000, -0.01780726, 0.00000000, 0.00000000, 0.00000000, 0.03798264, 0.00000000, 0.00000000, 0.00000000}, + {-0.48012812, 2.13154926, 0.00000000, 0.00000000, 0.00000000, -0.00056531, 0.00000000, 0.00000000, 0.00000000, -0.15315040, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.96701323, 0.00000000, 0.00000000, 0.00000000, 0.14042501, 0.00000000, 0.00000000, 0.00000000, -0.07098643, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.96701323, 0.00000000, 0.00000000, 0.00000000, 0.14042501, 0.00000000, 0.00000000, -0.00000000, -0.07098643, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.96701323, 0.00000000, 0.00000000, 0.00000000, 0.14042501, 0.00000000, -0.00000000, -0.00000000, -0.07098643}, + {-0.01780726, -0.00056531, 0.00000000, 0.00000000, 0.00000000, 0.27408271, 0.00000000, 0.00000000, 0.00000000, 0.27106496, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.14042501, 0.00000000, 0.00000000, 0.00000000, 0.01002494, 0.00000000, 0.00000000, 0.00000000, -0.00506772, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.14042501, 0.00000000, 0.00000000, 0.00000000, 0.01002494, 0.00000000, 0.00000000, -0.00000000, -0.00506772, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.14042501, 0.00000000, 0.00000000, 0.00000000, 0.01002494, 0.00000000, -0.00000000, -0.00000000, -0.00506772}, + {0.03798264, -0.15315040, 0.00000000, 0.00000000, 0.00000000, 0.27106496, 0.00000000, 0.00000000, 0.00000000, 0.27922932, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.07098643, -0.00000000, -0.00000000, 0.00000000, -0.00506772, -0.00000000, -0.00000000, 0.00000000, 0.00256179, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.07098643, -0.00000000, 0.00000000, -0.00000000, -0.00506772, -0.00000000, 0.00000000, 0.00000000, 0.00256179, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.07098643, 0.00000000, -0.00000000, -0.00000000, -0.00506772, 0.00000000, 0.00000000, 0.00000000, 0.00256179}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(12): { + tensor_t atom_dm{ + {2.11703077, -0.50891873, 0.00000000, 0.00000000, 0.00000000, -0.02149321, 0.00000000, 0.00000000, 0.00000000, 0.09411692, 0.00000000, 0.00000000, 0.00000000}, + {-0.50891873, 2.21608104, 0.00000000, 0.00000000, 0.00000000, -0.04355545, 0.00000000, 0.00000000, 0.00000000, -0.44270779, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.92414665, 0.00000000, 0.00000000, 0.00000000, 0.17718862, 0.00000000, 0.00000000, 0.00000000, -0.06599435, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.92414665, 0.00000000, 0.00000000, 0.00000000, 0.17718862, 0.00000000, 0.00000000, -0.00000000, -0.06599435, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.92414665, 0.00000000, 0.00000000, 0.00000000, 0.17718862, 0.00000000, -0.00000000, -0.00000000, -0.06599435}, + {-0.02149321, -0.04355545, 0.00000000, 0.00000000, 0.00000000, 0.27054420, 0.00000000, 0.00000000, 0.00000000, 0.50176332, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.17718862, 0.00000000, 0.00000000, 0.00000000, 0.01631674, 0.00000000, 0.00000000, 0.00000000, -0.00607721, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.17718862, 0.00000000, 0.00000000, 0.00000000, 0.01631674, 0.00000000, 0.00000000, -0.00000000, -0.00607721, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.17718862, 0.00000000, 0.00000000, 0.00000000, 0.01631674, 0.00000000, -0.00000000, -0.00000000, -0.00607721}, + {0.09411692, -0.44270779, 0.00000000, 0.00000000, 0.00000000, 0.50176332, 0.00000000, 0.00000000, 0.00000000, 0.99114370, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.06599435, -0.00000000, -0.00000000, 0.00000000, -0.00607721, -0.00000000, -0.00000000, 0.00000000, 0.00226347, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.06599435, -0.00000000, 0.00000000, -0.00000000, -0.00607721, -0.00000000, 0.00000000, 0.00000000, 0.00226347, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06599435, 0.00000000, -0.00000000, -0.00000000, -0.00607721, 0.00000000, 0.00000000, 0.00000000, 0.00226347}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(13): { + tensor_t atom_dm{ + {2.12384588, -0.52699812, 0.00000000, 0.00000000, 0.00000000, -0.01301928, 0.00000000, 0.00000000, 0.00000000, 0.10291023, 0.00000000, 0.00000000, 0.00000000}, + {-0.52699812, 2.24597702, 0.00000000, 0.00000000, 0.00000000, -0.11836222, 0.00000000, 0.00000000, 0.00000000, -0.44668906, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.92960417, 0.00000000, 0.00000000, 0.00000000, 0.13613260, 0.00000000, 0.00000000, 0.00000000, -0.09881788, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.92960417, 0.00000000, 0.00000000, 0.00000000, 0.13613260, 0.00000000, 0.00000000, -0.00000000, -0.09881788, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.92960417, 0.00000000, 0.00000000, 0.00000000, 0.13613260, 0.00000000, -0.00000000, -0.00000000, -0.09881788}, + {-0.01301928, -0.11836222, 0.00000000, 0.00000000, 0.00000000, 0.46078863, 0.00000000, 0.00000000, 0.00000000, 0.56650572, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.13613260, 0.00000000, 0.00000000, 0.00000000, 0.08486614, 0.00000000, 0.00000000, 0.00000000, 0.09382284, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.13613260, 0.00000000, 0.00000000, 0.00000000, 0.08486614, 0.00000000, 0.00000000, 0.00000000, 0.09382284, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13613260, 0.00000000, 0.00000000, 0.00000000, 0.08486614, 0.00000000, 0.00000000, 0.00000000, 0.09382284}, + {0.10291023, -0.44668906, 0.00000000, 0.00000000, 0.00000000, 0.56650572, 0.00000000, 0.00000000, 0.00000000, 0.73851469, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.09881788, -0.00000000, -0.00000000, 0.00000000, 0.09382284, 0.00000000, 0.00000000, 0.00000000, 0.14004907, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.09881788, -0.00000000, 0.00000000, 0.00000000, 0.09382284, 0.00000000, 0.00000000, 0.00000000, 0.14004907, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.09881788, 0.00000000, 0.00000000, 0.00000000, 0.09382284, 0.00000000, 0.00000000, 0.00000000, 0.14004907}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(14): { + tensor_t atom_dm{ + {2.12929401, -0.54115905, 0.00000000, 0.00000000, 0.00000000, -0.02301949, 0.00000000, 0.00000000, 0.00000000, 0.11959167, 0.00000000, 0.00000000, 0.00000000}, + {-0.54115905, 2.28343048, 0.00000000, 0.00000000, 0.00000000, -0.11771835, 0.00000000, 0.00000000, 0.00000000, -0.53570783, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.93530362, 0.00000000, 0.00000000, 0.00000000, 0.09764640, 0.00000000, 0.00000000, 0.00000000, -0.14791924, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.93530362, 0.00000000, 0.00000000, 0.00000000, 0.09764640, 0.00000000, 0.00000000, -0.00000000, -0.14791924, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.93530362, 0.00000000, 0.00000000, 0.00000000, 0.09764640, 0.00000000, -0.00000000, -0.00000000, -0.14791924}, + {-0.02301949, -0.11771835, 0.00000000, 0.00000000, 0.00000000, 0.42493127, 0.00000000, 0.00000000, 0.00000000, 0.56505215, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.09764640, 0.00000000, 0.00000000, 0.00000000, 0.16827568, 0.00000000, 0.00000000, 0.00000000, 0.19836744, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.09764640, 0.00000000, 0.00000000, 0.00000000, 0.16827568, 0.00000000, 0.00000000, 0.00000000, 0.19836744, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09764640, 0.00000000, 0.00000000, 0.00000000, 0.16827568, 0.00000000, 0.00000000, 0.00000000, 0.19836744}, + {0.11959167, -0.53570783, 0.00000000, 0.00000000, 0.00000000, 0.56505215, 0.00000000, 0.00000000, 0.00000000, 0.81693718, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.14791924, -0.00000000, -0.00000000, 0.00000000, 0.19836744, 0.00000000, 0.00000000, 0.00000000, 0.27066656, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.14791924, -0.00000000, 0.00000000, 0.00000000, 0.19836744, 0.00000000, 0.00000000, 0.00000000, 0.27066656, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.14791924, 0.00000000, 0.00000000, 0.00000000, 0.19836744, 0.00000000, 0.00000000, 0.00000000, 0.27066656}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(15): { + tensor_t atom_dm{ + {2.13460403, -0.55361649, 0.00000000, 0.00000000, 0.00000000, -0.02675745, 0.00000000, 0.00000000, 0.00000000, 0.12909791, 0.00000000, 0.00000000, 0.00000000}, + {-0.55361649, 2.31785360, 0.00000000, 0.00000000, 0.00000000, -0.14865541, 0.00000000, 0.00000000, 0.00000000, -0.58615955, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.95806886, 0.00000000, 0.00000000, 0.00000000, 0.03835056, 0.00000000, 0.00000000, 0.00000000, -0.20032606, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.95806886, 0.00000000, 0.00000000, 0.00000000, 0.03835056, 0.00000000, 0.00000000, -0.00000000, -0.20032606, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95806886, 0.00000000, 0.00000000, 0.00000000, 0.03835056, 0.00000000, -0.00000000, -0.00000000, -0.20032606}, + {-0.02675745, -0.14865541, 0.00000000, 0.00000000, 0.00000000, 0.46719839, 0.00000000, 0.00000000, 0.00000000, 0.57885194, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.03835056, 0.00000000, 0.00000000, 0.00000000, 0.28078743, 0.00000000, 0.00000000, 0.00000000, 0.30837714, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.03835056, 0.00000000, 0.00000000, 0.00000000, 0.28078743, 0.00000000, 0.00000000, 0.00000000, 0.30837714, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03835056, 0.00000000, 0.00000000, 0.00000000, 0.28078743, 0.00000000, 0.00000000, 0.00000000, 0.30837714}, + {0.12909791, -0.58615955, 0.00000000, 0.00000000, 0.00000000, 0.57885194, 0.00000000, 0.00000000, 0.00000000, 0.79032856, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.20032606, -0.00000000, -0.00000000, 0.00000000, 0.30837714, 0.00000000, 0.00000000, 0.00000000, 0.36877743, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.20032606, -0.00000000, 0.00000000, 0.00000000, 0.30837714, 0.00000000, 0.00000000, 0.00000000, 0.36877743, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.20032606, 0.00000000, 0.00000000, 0.00000000, 0.30837714, 0.00000000, 0.00000000, 0.00000000, 0.36877743}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(16): { + tensor_t atom_dm{ + {2.14012790, -0.56589990, 0.00000000, 0.00000000, 0.00000000, -0.01629359, 0.00000000, 0.00000000, 0.00000000, 0.12562331, 0.00000000, 0.00000000, 0.00000000}, + {-0.56589990, 2.36750084, 0.00000000, 0.00000000, 0.00000000, -0.27073327, 0.00000000, 0.00000000, 0.00000000, -0.57610050, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.99525230, 0.00000000, 0.00000000, 0.00000000, -0.05277113, -0.00000000, -0.00000000, 0.00000000, -0.24359703, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.99525230, 0.00000000, 0.00000000, -0.00000000, -0.05277113, -0.00000000, 0.00000000, -0.00000000, -0.24359703, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99525230, 0.00000000, -0.00000000, -0.00000000, -0.05277113, 0.00000000, -0.00000000, -0.00000000, -0.24359703}, + {-0.01629359, -0.27073327, 0.00000000, 0.00000000, 0.00000000, 0.67950708, 0.00000000, 0.00000000, 0.00000000, 0.60920137, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.05277113, -0.00000000, -0.00000000, 0.00000000, 0.47136761, 0.00000000, 0.00000000, 0.00000000, 0.42389938, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.05277113, -0.00000000, 0.00000000, 0.00000000, 0.47136761, 0.00000000, 0.00000000, 0.00000000, 0.42389938, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05277113, 0.00000000, 0.00000000, 0.00000000, 0.47136761, 0.00000000, 0.00000000, 0.00000000, 0.42389938}, + {0.12562331, -0.57610050, 0.00000000, 0.00000000, 0.00000000, 0.60920137, 0.00000000, 0.00000000, 0.00000000, 0.59691544, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.24359703, -0.00000000, -0.00000000, 0.00000000, 0.42389938, 0.00000000, 0.00000000, 0.00000000, 0.40054986, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.24359703, -0.00000000, 0.00000000, 0.00000000, 0.42389938, 0.00000000, 0.00000000, 0.00000000, 0.40054986, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.24359703, 0.00000000, 0.00000000, 0.00000000, 0.42389938, 0.00000000, 0.00000000, 0.00000000, 0.40054986}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(17): { + tensor_t atom_dm{ + {2.14492116, -0.57733129, 0.00000000, 0.00000000, 0.00000000, -0.01067360, 0.00000000, 0.00000000, 0.00000000, 0.12582000, 0.00000000, 0.00000000, 0.00000000}, + {-0.57733129, 2.40843185, 0.00000000, 0.00000000, 0.00000000, -0.34963256, 0.00000000, 0.00000000, 0.00000000, -0.57198929, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.03586581, 0.00000000, 0.00000000, 0.00000000, -0.14885669, -0.00000000, -0.00000000, 0.00000000, -0.28629399, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.03586581, 0.00000000, 0.00000000, -0.00000000, -0.14885669, -0.00000000, 0.00000000, -0.00000000, -0.28629399, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.03586581, 0.00000000, -0.00000000, -0.00000000, -0.14885669, 0.00000000, -0.00000000, -0.00000000, -0.28629399}, + {-0.01067360, -0.34963256, 0.00000000, 0.00000000, 0.00000000, 0.81949301, 0.00000000, 0.00000000, 0.00000000, 0.61173192, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.14885669, -0.00000000, -0.00000000, 0.00000000, 0.67809895, 0.00000000, 0.00000000, 0.00000000, 0.52986461, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.14885669, -0.00000000, 0.00000000, 0.00000000, 0.67809895, 0.00000000, 0.00000000, 0.00000000, 0.52986461, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.14885669, 0.00000000, 0.00000000, 0.00000000, 0.67809895, 0.00000000, 0.00000000, 0.00000000, 0.52986461}, + {0.12582000, -0.57198929, 0.00000000, 0.00000000, 0.00000000, 0.61173192, 0.00000000, 0.00000000, 0.00000000, 0.50089817, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.28629399, -0.00000000, -0.00000000, 0.00000000, 0.52986461, 0.00000000, 0.00000000, 0.00000000, 0.42845795, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.28629399, -0.00000000, 0.00000000, 0.00000000, 0.52986461, 0.00000000, 0.00000000, 0.00000000, 0.42845795, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.28629399, 0.00000000, 0.00000000, 0.00000000, 0.52986461, 0.00000000, 0.00000000, 0.00000000, 0.42845795}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(18): { + tensor_t atom_dm{ + {2.14909128, -0.58713328, 0.00000000, 0.00000000, 0.00000000, -0.00816075, 0.00000000, 0.00000000, 0.00000000, 0.12776467, 0.00000000, 0.00000000, 0.00000000}, + {-0.58713328, 2.44061532, 0.00000000, 0.00000000, 0.00000000, -0.40136546, 0.00000000, 0.00000000, 0.00000000, -0.57472260, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.07896438, 0.00000000, 0.00000000, 0.00000000, -0.24802085, -0.00000000, -0.00000000, 0.00000000, -0.32925453, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.07896438, 0.00000000, 0.00000000, -0.00000000, -0.24802085, -0.00000000, 0.00000000, -0.00000000, -0.32925453, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07896438, 0.00000000, -0.00000000, -0.00000000, -0.24802085, 0.00000000, -0.00000000, -0.00000000, -0.32925453}, + {-0.00816075, -0.40136546, 0.00000000, 0.00000000, 0.00000000, 0.90857946, 0.00000000, 0.00000000, 0.00000000, 0.60944888, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.24802085, -0.00000000, -0.00000000, 0.00000000, 0.89077465, 0.00000000, 0.00000000, 0.00000000, 0.63035231, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.24802085, -0.00000000, 0.00000000, 0.00000000, 0.89077465, 0.00000000, 0.00000000, 0.00000000, 0.63035231, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.24802085, 0.00000000, 0.00000000, 0.00000000, 0.89077465, 0.00000000, 0.00000000, 0.00000000, 0.63035231}, + {0.12776467, -0.57472260, 0.00000000, 0.00000000, 0.00000000, 0.60944888, 0.00000000, 0.00000000, 0.00000000, 0.45147131, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.32925453, -0.00000000, -0.00000000, 0.00000000, 0.63035231, 0.00000000, 0.00000000, 0.00000000, 0.45782604, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.32925453, -0.00000000, 0.00000000, 0.00000000, 0.63035231, 0.00000000, 0.00000000, 0.00000000, 0.45782604, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.32925453, 0.00000000, 0.00000000, 0.00000000, 0.63035231, 0.00000000, 0.00000000, 0.00000000, 0.45782604}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(19): { + tensor_t atom_dm{ + {2.15143890, -0.59914314, 0.00000000, 0.00000000, 0.00000000, 0.16712504, 0.00000000, 0.00000000, 0.00000000, 0.00556559, 0.00000000, 0.00000000, 0.00000000, -0.01666655, 0.00000000, 0.00000000, 0.00000000}, + {-0.59914314, 2.37318215, 0.00000000, 0.00000000, 0.00000000, -0.72997815, 0.00000000, 0.00000000, 0.00000000, -0.00010907, 0.00000000, 0.00000000, 0.00000000, 0.04906931, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.16797465, 0.00000000, 0.00000000, 0.00000000, -0.59636796, -0.00000000, -0.00000000, 0.00000000, -0.06124774, -0.00000000, -0.00000000, 0.00000000, 0.03012771, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.16797465, 0.00000000, 0.00000000, -0.00000000, -0.59636796, -0.00000000, 0.00000000, -0.00000000, -0.06124774, -0.00000000, 0.00000000, 0.00000000, 0.03012771, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16797465, 0.00000000, -0.00000000, -0.00000000, -0.59636796, 0.00000000, -0.00000000, -0.00000000, -0.06124774, 0.00000000, 0.00000000, 0.00000000, 0.03012771}, + {0.16712504, -0.72997815, 0.00000000, 0.00000000, 0.00000000, 2.27584373, 0.00000000, 0.00000000, 0.00000000, -0.10813963, 0.00000000, 0.00000000, 0.00000000, -0.14497114, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.59636796, -0.00000000, -0.00000000, 0.00000000, 2.12024181, 0.00000000, 0.00000000, 0.00000000, 0.13777468, 0.00000000, 0.00000000, 0.00000000, -0.06327227, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.59636796, -0.00000000, 0.00000000, 0.00000000, 2.12024181, 0.00000000, 0.00000000, 0.00000000, 0.13777468, 0.00000000, 0.00000000, -0.00000000, -0.06327227, -0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.59636796, 0.00000000, 0.00000000, 0.00000000, 2.12024181, 0.00000000, 0.00000000, 0.00000000, 0.13777468, 0.00000000, -0.00000000, -0.00000000, -0.06327227}, + {0.00556559, -0.00010907, 0.00000000, 0.00000000, 0.00000000, -0.10813963, 0.00000000, 0.00000000, 0.00000000, 0.35554327, 0.00000000, 0.00000000, 0.00000000, 0.27468366, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.06124774, -0.00000000, -0.00000000, 0.00000000, 0.13777468, 0.00000000, 0.00000000, 0.00000000, 0.00920568, 0.00000000, 0.00000000, 0.00000000, -0.00425015, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.06124774, -0.00000000, 0.00000000, 0.00000000, 0.13777468, 0.00000000, 0.00000000, 0.00000000, 0.00920568, 0.00000000, 0.00000000, -0.00000000, -0.00425015, -0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06124774, 0.00000000, 0.00000000, 0.00000000, 0.13777468, 0.00000000, 0.00000000, 0.00000000, 0.00920568, 0.00000000, -0.00000000, -0.00000000, -0.00425015}, + {-0.01666655, 0.04906931, 0.00000000, 0.00000000, 0.00000000, -0.14497114, 0.00000000, 0.00000000, 0.00000000, 0.27468366, 0.00000000, 0.00000000, 0.00000000, 0.21433369, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.03012771, 0.00000000, 0.00000000, 0.00000000, -0.06327227, -0.00000000, -0.00000000, 0.00000000, -0.00425015, -0.00000000, -0.00000000, 0.00000000, 0.00196419, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.03012771, 0.00000000, 0.00000000, -0.00000000, -0.06327227, -0.00000000, 0.00000000, -0.00000000, -0.00425015, -0.00000000, 0.00000000, 0.00000000, 0.00196419, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03012771, 0.00000000, -0.00000000, -0.00000000, -0.06327227, 0.00000000, -0.00000000, -0.00000000, -0.00425015, 0.00000000, 0.00000000, 0.00000000, 0.00196419}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(20): { + tensor_t atom_dm{ + {2.15658210, -0.61412526, 0.00000000, 0.00000000, 0.00000000, 0.18819706, 0.00000000, 0.00000000, 0.00000000, -0.01019374, 0.00000000, 0.00000000, 0.00000000, -0.03243536, 0.00000000, 0.00000000, 0.00000000}, + {-0.61412526, 2.41291346, 0.00000000, 0.00000000, 0.00000000, -0.81239516, 0.00000000, 0.00000000, 0.00000000, 0.07460972, 0.00000000, 0.00000000, 0.00000000, 0.09820118, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.19472015, 0.00000000, 0.00000000, 0.00000000, -0.64563815, -0.00000000, -0.00000000, 0.00000000, -0.06096981, -0.00000000, -0.00000000, 0.00000000, 0.02774791, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.19472015, 0.00000000, 0.00000000, -0.00000000, -0.64563815, -0.00000000, 0.00000000, -0.00000000, -0.06096981, -0.00000000, 0.00000000, 0.00000000, 0.02774791, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19472015, 0.00000000, -0.00000000, -0.00000000, -0.64563815, 0.00000000, -0.00000000, -0.00000000, -0.06096981, 0.00000000, 0.00000000, 0.00000000, 0.02774791}, + {0.18819706, -0.81239516, 0.00000000, 0.00000000, 0.00000000, 2.42488377, 0.00000000, 0.00000000, 0.00000000, -0.37047762, 0.00000000, 0.00000000, 0.00000000, -0.27442934, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.64563815, -0.00000000, -0.00000000, 0.00000000, 2.14513826, 0.00000000, 0.00000000, 0.00000000, 0.12098171, 0.00000000, 0.00000000, 0.00000000, -0.04913282, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.64563815, -0.00000000, 0.00000000, 0.00000000, 2.14513826, 0.00000000, 0.00000000, 0.00000000, 0.12098171, 0.00000000, 0.00000000, -0.00000000, -0.04913282, -0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.64563815, 0.00000000, 0.00000000, 0.00000000, 2.14513826, 0.00000000, 0.00000000, 0.00000000, 0.12098171, 0.00000000, -0.00000000, -0.00000000, -0.04913282}, + {-0.01019374, 0.07460972, 0.00000000, 0.00000000, 0.00000000, -0.37047762, 0.00000000, 0.00000000, 0.00000000, 0.88128641, 0.00000000, 0.00000000, 0.00000000, 0.53938409, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.06096981, -0.00000000, -0.00000000, 0.00000000, 0.12098171, 0.00000000, 0.00000000, 0.00000000, 0.00712460, 0.00000000, 0.00000000, 0.00000000, -0.00293010, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.06096981, -0.00000000, 0.00000000, 0.00000000, 0.12098171, 0.00000000, 0.00000000, 0.00000000, 0.00712460, 0.00000000, 0.00000000, -0.00000000, -0.00293010, -0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06096981, 0.00000000, 0.00000000, 0.00000000, 0.12098171, 0.00000000, 0.00000000, 0.00000000, 0.00712460, 0.00000000, -0.00000000, -0.00000000, -0.00293010}, + {-0.03243536, 0.09820118, 0.00000000, 0.00000000, 0.00000000, -0.27442934, 0.00000000, 0.00000000, 0.00000000, 0.53938409, 0.00000000, 0.00000000, 0.00000000, 0.33182298, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02774791, 0.00000000, 0.00000000, 0.00000000, -0.04913282, -0.00000000, -0.00000000, 0.00000000, -0.00293010, -0.00000000, -0.00000000, 0.00000000, 0.00120932, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02774791, 0.00000000, 0.00000000, -0.00000000, -0.04913282, -0.00000000, 0.00000000, -0.00000000, -0.00293010, -0.00000000, 0.00000000, 0.00000000, 0.00120932, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02774791, 0.00000000, -0.00000000, -0.00000000, -0.04913282, 0.00000000, -0.00000000, -0.00000000, -0.00293010, 0.00000000, 0.00000000, 0.00000000, 0.00120932}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(21): { + tensor_t atom_dm{ + {2.16032070, -0.62371297, 0.00000000, 0.00000000, 0.00000000, 0.19483673, 0.00000000, 0.00000000, 0.00000000, -0.00952263, 0.00000000, 0.00000000, 0.00000000, -0.03354288, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.62371297, 2.43095147, 0.00000000, 0.00000000, 0.00000000, -0.83570949, 0.00000000, 0.00000000, 0.00000000, 0.07095764, 0.00000000, 0.00000000, 0.00000000, 0.10267435, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.21015341, 0.00000000, 0.00000000, 0.00000000, -0.67363931, -0.00000000, -0.00000000, 0.00000000, -0.05891687, -0.00000000, -0.00000000, 0.00000000, 0.02619476, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.21015341, 0.00000000, 0.00000000, -0.00000000, -0.67363931, -0.00000000, 0.00000000, -0.00000000, -0.05891687, -0.00000000, 0.00000000, 0.00000000, 0.02619476, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21015341, 0.00000000, -0.00000000, -0.00000000, -0.67363931, 0.00000000, -0.00000000, -0.00000000, -0.05891687, 0.00000000, 0.00000000, 0.00000000, 0.02619476, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.19483673, -0.83570949, 0.00000000, 0.00000000, 0.00000000, 2.43080884, 0.00000000, 0.00000000, 0.00000000, -0.34745460, 0.00000000, 0.00000000, 0.00000000, -0.28525770, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.67363931, -0.00000000, -0.00000000, 0.00000000, 2.16320477, 0.00000000, 0.00000000, 0.00000000, 0.11725247, 0.00000000, 0.00000000, 0.00000000, -0.04713532, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.67363931, -0.00000000, 0.00000000, 0.00000000, 2.16320477, 0.00000000, 0.00000000, 0.00000000, 0.11725247, 0.00000000, 0.00000000, -0.00000000, -0.04713532, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.67363931, 0.00000000, 0.00000000, 0.00000000, 2.16320477, 0.00000000, 0.00000000, 0.00000000, 0.11725247, 0.00000000, -0.00000000, -0.00000000, -0.04713532, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00952263, 0.07095764, 0.00000000, 0.00000000, 0.00000000, -0.34745460, 0.00000000, 0.00000000, 0.00000000, 0.85236386, 0.00000000, 0.00000000, 0.00000000, 0.54690344, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.05891687, -0.00000000, -0.00000000, 0.00000000, 0.11725247, 0.00000000, 0.00000000, 0.00000000, 0.00660636, 0.00000000, 0.00000000, 0.00000000, -0.00268386, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.05891687, -0.00000000, 0.00000000, 0.00000000, 0.11725247, 0.00000000, 0.00000000, 0.00000000, 0.00660636, 0.00000000, 0.00000000, -0.00000000, -0.00268386, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05891687, 0.00000000, 0.00000000, 0.00000000, 0.11725247, 0.00000000, 0.00000000, 0.00000000, 0.00660636, 0.00000000, -0.00000000, -0.00000000, -0.00268386, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03354288, 0.10267435, 0.00000000, 0.00000000, 0.00000000, -0.28525770, 0.00000000, 0.00000000, 0.00000000, 0.54690344, 0.00000000, 0.00000000, 0.00000000, 0.35327107, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02619476, 0.00000000, 0.00000000, 0.00000000, -0.04713532, -0.00000000, -0.00000000, 0.00000000, -0.00268386, -0.00000000, -0.00000000, 0.00000000, 0.00109336, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02619476, 0.00000000, 0.00000000, -0.00000000, -0.04713532, -0.00000000, 0.00000000, -0.00000000, -0.00268386, -0.00000000, 0.00000000, 0.00000000, 0.00109336, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02619476, 0.00000000, -0.00000000, -0.00000000, -0.04713532, 0.00000000, -0.00000000, -0.00000000, -0.00268386, 0.00000000, 0.00000000, 0.00000000, 0.00109336, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.06732560, 0.00000000, 0.00000000, -0.03366280, 0.00000000, -0.03366280, 0.07200197, 0.00000000, 0.00000000, -0.03600099, 0.00000000, -0.03600099}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20197681, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.21600591, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20197681, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.21600591, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.03366280, 0.00000000, 0.00000000, 0.06732560, 0.00000000, -0.03366280, -0.03600099, 0.00000000, 0.00000000, 0.07200197, 0.00000000, -0.03600099}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20197681, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.21600591, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.03366280, 0.00000000, 0.00000000, -0.03366280, 0.00000000, 0.06732560, -0.03600099, 0.00000000, 0.00000000, -0.03600099, 0.00000000, 0.07200197}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.07200197, 0.00000000, 0.00000000, -0.03600099, 0.00000000, -0.03600099, 0.07700315, 0.00000000, 0.00000000, -0.03850158, 0.00000000, -0.03850158}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.21600591, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.23100946, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.21600591, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.23100946, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.03600099, 0.00000000, 0.00000000, 0.07200197, 0.00000000, -0.03600099, -0.03850158, 0.00000000, 0.00000000, 0.07700315, 0.00000000, -0.03850158}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.21600591, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.23100946, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.03600099, 0.00000000, 0.00000000, -0.03600099, 0.00000000, 0.07200197, -0.03850158, 0.00000000, 0.00000000, -0.03850158, 0.00000000, 0.07700315}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(22): { + tensor_t atom_dm{ + {2.16358113, -0.63186099, 0.00000000, 0.00000000, 0.00000000, 0.19966596, 0.00000000, 0.00000000, 0.00000000, -0.01104099, 0.00000000, 0.00000000, 0.00000000, -0.03200468, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.63186099, 2.44497722, 0.00000000, 0.00000000, 0.00000000, -0.85190930, 0.00000000, 0.00000000, 0.00000000, 0.07253302, 0.00000000, 0.00000000, 0.00000000, 0.09757431, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.22260608, 0.00000000, 0.00000000, 0.00000000, -0.69625674, -0.00000000, -0.00000000, 0.00000000, -0.05444797, -0.00000000, -0.00000000, 0.00000000, 0.02346684, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.22260608, 0.00000000, 0.00000000, -0.00000000, -0.69625674, -0.00000000, 0.00000000, -0.00000000, -0.05444797, -0.00000000, 0.00000000, 0.00000000, 0.02346684, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22260608, 0.00000000, -0.00000000, -0.00000000, -0.69625674, 0.00000000, -0.00000000, -0.00000000, -0.05444797, 0.00000000, 0.00000000, 0.00000000, 0.02346684, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.19966596, -0.85190930, 0.00000000, 0.00000000, 0.00000000, 2.43419880, 0.00000000, 0.00000000, 0.00000000, -0.34908590, 0.00000000, 0.00000000, 0.00000000, -0.27473613, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.69625674, -0.00000000, -0.00000000, 0.00000000, 2.18095018, 0.00000000, 0.00000000, 0.00000000, 0.10832510, 0.00000000, 0.00000000, 0.00000000, -0.04265927, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.69625674, -0.00000000, 0.00000000, 0.00000000, 2.18095018, 0.00000000, 0.00000000, 0.00000000, 0.10832510, 0.00000000, 0.00000000, -0.00000000, -0.04265927, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.69625674, 0.00000000, 0.00000000, 0.00000000, 2.18095018, 0.00000000, 0.00000000, 0.00000000, 0.10832510, 0.00000000, -0.00000000, -0.00000000, -0.04265927, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01104099, 0.07253302, 0.00000000, 0.00000000, 0.00000000, -0.34908590, 0.00000000, 0.00000000, 0.00000000, 0.89341246, 0.00000000, 0.00000000, 0.00000000, 0.54298417, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.05444797, -0.00000000, -0.00000000, 0.00000000, 0.10832510, 0.00000000, 0.00000000, 0.00000000, 0.00557767, 0.00000000, 0.00000000, 0.00000000, -0.00221664, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.05444797, -0.00000000, 0.00000000, 0.00000000, 0.10832510, 0.00000000, 0.00000000, 0.00000000, 0.00557767, 0.00000000, 0.00000000, -0.00000000, -0.00221664, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05444797, 0.00000000, 0.00000000, 0.00000000, 0.10832510, 0.00000000, 0.00000000, 0.00000000, 0.00557767, 0.00000000, -0.00000000, -0.00000000, -0.00221664, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03200468, 0.09757431, 0.00000000, 0.00000000, 0.00000000, -0.27473613, 0.00000000, 0.00000000, 0.00000000, 0.54298417, 0.00000000, 0.00000000, 0.00000000, 0.33223068, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02346684, 0.00000000, 0.00000000, 0.00000000, -0.04265927, -0.00000000, -0.00000000, 0.00000000, -0.00221664, -0.00000000, -0.00000000, 0.00000000, 0.00088290, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02346684, 0.00000000, 0.00000000, -0.00000000, -0.04265927, -0.00000000, 0.00000000, -0.00000000, -0.00221664, -0.00000000, 0.00000000, 0.00000000, 0.00088290, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02346684, 0.00000000, -0.00000000, -0.00000000, -0.04265927, 0.00000000, -0.00000000, -0.00000000, -0.00221664, 0.00000000, 0.00000000, 0.00000000, 0.00088290, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13435441, 0.00000000, 0.00000000, -0.06717721, 0.00000000, -0.06717721, 0.14306825, 0.00000000, 0.00000000, -0.07153413, 0.00000000, -0.07153413}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40306324, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42920475, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40306324, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42920475, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.06717721, 0.00000000, 0.00000000, 0.13435441, 0.00000000, -0.06717721, -0.07153413, 0.00000000, 0.00000000, 0.14306825, 0.00000000, -0.07153413}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40306324, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42920475, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.06717721, 0.00000000, 0.00000000, -0.06717721, 0.00000000, 0.13435441, -0.07153413, 0.00000000, 0.00000000, -0.07153413, 0.00000000, 0.14306825}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.14306825, 0.00000000, 0.00000000, -0.07153413, 0.00000000, -0.07153413, 0.15234724, 0.00000000, 0.00000000, -0.07617362, 0.00000000, -0.07617362}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42920475, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.45704173, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42920475, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.45704173, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.07153413, 0.00000000, 0.00000000, 0.14306825, 0.00000000, -0.07153413, -0.07617362, 0.00000000, 0.00000000, 0.15234724, 0.00000000, -0.07617362}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42920475, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.45704173, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.07153413, 0.00000000, 0.00000000, -0.07153413, 0.00000000, 0.14306825, -0.07617362, 0.00000000, 0.00000000, -0.07617362, 0.00000000, 0.15234724}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(23): { + tensor_t atom_dm{ + {2.16644655, -0.63896227, 0.00000000, 0.00000000, 0.00000000, 0.20390973, 0.00000000, 0.00000000, 0.00000000, -0.01025086, 0.00000000, 0.00000000, 0.00000000, -0.03259155, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.63896227, 2.45737812, 0.00000000, 0.00000000, 0.00000000, -0.86682214, 0.00000000, 0.00000000, 0.00000000, 0.06795998, 0.00000000, 0.00000000, 0.00000000, 0.09905901, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.23223047, 0.00000000, 0.00000000, 0.00000000, -0.71342134, -0.00000000, -0.00000000, 0.00000000, -0.05193734, -0.00000000, -0.00000000, 0.00000000, 0.02248184, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.23223047, 0.00000000, 0.00000000, -0.00000000, -0.71342134, -0.00000000, 0.00000000, -0.00000000, -0.05193734, -0.00000000, 0.00000000, 0.00000000, 0.02248184, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23223047, 0.00000000, -0.00000000, -0.00000000, -0.71342134, 0.00000000, -0.00000000, -0.00000000, -0.05193734, 0.00000000, 0.00000000, 0.00000000, 0.02248184, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.20390973, -0.86682214, 0.00000000, 0.00000000, 0.00000000, 2.43890910, 0.00000000, 0.00000000, 0.00000000, -0.33269744, 0.00000000, 0.00000000, 0.00000000, -0.28245773, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.71342134, -0.00000000, -0.00000000, 0.00000000, 2.19456817, 0.00000000, 0.00000000, 0.00000000, 0.10167477, 0.00000000, 0.00000000, 0.00000000, -0.04034144, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.71342134, -0.00000000, 0.00000000, 0.00000000, 2.19456817, 0.00000000, 0.00000000, 0.00000000, 0.10167477, 0.00000000, 0.00000000, -0.00000000, -0.04034144, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.71342134, 0.00000000, 0.00000000, 0.00000000, 2.19456817, 0.00000000, 0.00000000, 0.00000000, 0.10167477, 0.00000000, -0.00000000, -0.00000000, -0.04034144, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01025086, 0.06795998, 0.00000000, 0.00000000, 0.00000000, -0.33269744, 0.00000000, 0.00000000, 0.00000000, 0.84077978, 0.00000000, 0.00000000, 0.00000000, 0.55285525, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.05193734, -0.00000000, -0.00000000, 0.00000000, 0.10167477, 0.00000000, 0.00000000, 0.00000000, 0.00488889, 0.00000000, 0.00000000, 0.00000000, -0.00195746, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.05193734, -0.00000000, 0.00000000, 0.00000000, 0.10167477, 0.00000000, 0.00000000, 0.00000000, 0.00488889, 0.00000000, 0.00000000, -0.00000000, -0.00195746, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05193734, 0.00000000, 0.00000000, 0.00000000, 0.10167477, 0.00000000, 0.00000000, 0.00000000, 0.00488889, 0.00000000, -0.00000000, -0.00000000, -0.00195746, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03259155, 0.09905901, 0.00000000, 0.00000000, 0.00000000, -0.28245773, 0.00000000, 0.00000000, 0.00000000, 0.55285525, 0.00000000, 0.00000000, 0.00000000, 0.36581513, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02248184, 0.00000000, 0.00000000, 0.00000000, -0.04034144, -0.00000000, -0.00000000, 0.00000000, -0.00195746, -0.00000000, -0.00000000, 0.00000000, 0.00078544, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02248184, 0.00000000, 0.00000000, -0.00000000, -0.04034144, -0.00000000, 0.00000000, -0.00000000, -0.00195746, -0.00000000, 0.00000000, 0.00000000, 0.00078544, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02248184, 0.00000000, -0.00000000, -0.00000000, -0.04034144, 0.00000000, -0.00000000, -0.00000000, -0.00195746, 0.00000000, 0.00000000, 0.00000000, 0.00078544, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20430967, 0.00000000, 0.00000000, -0.10215483, 0.00000000, -0.10215483, 0.21436206, 0.00000000, 0.00000000, -0.10718103, 0.00000000, -0.10718103}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61292901, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64308617, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61292901, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64308617, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.10215483, 0.00000000, 0.00000000, 0.20430967, 0.00000000, -0.10215483, -0.10718103, 0.00000000, 0.00000000, 0.21436206, 0.00000000, -0.10718103}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61292901, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64308617, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.10215483, 0.00000000, 0.00000000, -0.10215483, 0.00000000, 0.20430967, -0.10718103, 0.00000000, 0.00000000, -0.10718103, 0.00000000, 0.21436206}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.21436206, 0.00000000, 0.00000000, -0.10718103, 0.00000000, -0.10718103, 0.22490904, 0.00000000, 0.00000000, -0.11245452, 0.00000000, -0.11245452}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64308617, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.67472712, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64308617, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.67472712, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.10718103, 0.00000000, 0.00000000, 0.21436206, 0.00000000, -0.10718103, -0.11245452, 0.00000000, 0.00000000, 0.22490904, 0.00000000, -0.11245452}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64308617, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.67472712, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.10718103, 0.00000000, 0.00000000, -0.10718103, 0.00000000, 0.21436206, -0.11245452, 0.00000000, 0.00000000, -0.11245452, 0.00000000, 0.22490904}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(24): { + tensor_t atom_dm{ + {2.16004696, -0.62687887, 0.00000000, 0.00000000, 0.00000000, 0.20183209, 0.00000000, 0.00000000, 0.00000000, -0.00760061, 0.00000000, 0.00000000, 0.00000000, -0.03340776, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.62687887, 2.46047451, 0.00000000, 0.00000000, 0.00000000, -0.87998220, 0.00000000, 0.00000000, 0.00000000, 0.05949055, 0.00000000, 0.00000000, 0.00000000, 0.10364163, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.24045991, 0.00000000, 0.00000000, 0.00000000, -0.72778240, -0.00000000, -0.00000000, 0.00000000, -0.05151659, -0.00000000, -0.00000000, 0.00000000, 0.02321405, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.24045991, 0.00000000, 0.00000000, -0.00000000, -0.72778240, -0.00000000, 0.00000000, -0.00000000, -0.05151659, -0.00000000, 0.00000000, 0.00000000, 0.02321405, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24045991, 0.00000000, -0.00000000, -0.00000000, -0.72778240, 0.00000000, -0.00000000, -0.00000000, -0.05151659, 0.00000000, 0.00000000, 0.00000000, 0.02321405, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.20183209, -0.87998220, 0.00000000, 0.00000000, 0.00000000, 2.44097700, 0.00000000, 0.00000000, 0.00000000, -0.30234108, 0.00000000, 0.00000000, 0.00000000, -0.29539166, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.72778240, -0.00000000, -0.00000000, 0.00000000, 2.20535462, 0.00000000, 0.00000000, 0.00000000, 0.10046869, 0.00000000, 0.00000000, 0.00000000, -0.04185837, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.72778240, -0.00000000, 0.00000000, 0.00000000, 2.20535462, 0.00000000, 0.00000000, 0.00000000, 0.10046869, 0.00000000, 0.00000000, -0.00000000, -0.04185837, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.72778240, 0.00000000, 0.00000000, 0.00000000, 2.20535462, 0.00000000, 0.00000000, 0.00000000, 0.10046869, 0.00000000, -0.00000000, -0.00000000, -0.04185837, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00760061, 0.05949055, 0.00000000, 0.00000000, 0.00000000, -0.30234108, 0.00000000, 0.00000000, 0.00000000, 0.76767303, 0.00000000, 0.00000000, 0.00000000, 0.55923682, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.05151659, -0.00000000, -0.00000000, 0.00000000, 0.10046869, 0.00000000, 0.00000000, 0.00000000, 0.00474557, 0.00000000, 0.00000000, 0.00000000, -0.00199322, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.05151659, -0.00000000, 0.00000000, 0.00000000, 0.10046869, 0.00000000, 0.00000000, 0.00000000, 0.00474557, 0.00000000, 0.00000000, -0.00000000, -0.00199322, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05151659, 0.00000000, 0.00000000, 0.00000000, 0.10046869, 0.00000000, 0.00000000, 0.00000000, 0.00474557, 0.00000000, -0.00000000, -0.00000000, -0.00199322, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03340776, 0.10364163, 0.00000000, 0.00000000, 0.00000000, -0.29539166, 0.00000000, 0.00000000, 0.00000000, 0.55923682, 0.00000000, 0.00000000, 0.00000000, 0.41040715, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02321405, 0.00000000, 0.00000000, 0.00000000, -0.04185837, -0.00000000, -0.00000000, 0.00000000, -0.00199322, -0.00000000, -0.00000000, 0.00000000, 0.00083866, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02321405, 0.00000000, 0.00000000, -0.00000000, -0.04185837, -0.00000000, 0.00000000, -0.00000000, -0.00199322, -0.00000000, 0.00000000, 0.00000000, 0.00083866, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02321405, 0.00000000, -0.00000000, -0.00000000, -0.04185837, 0.00000000, -0.00000000, -0.00000000, -0.00199322, 0.00000000, 0.00000000, 0.00000000, 0.00083866, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.27636783, 0.00000000, 0.00000000, -0.13818391, 0.00000000, -0.13818391, 0.28587366, 0.00000000, 0.00000000, -0.14293683, 0.00000000, -0.14293683}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.82910348, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85762098, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.82910348, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85762098, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.13818391, 0.00000000, 0.00000000, 0.27636783, 0.00000000, -0.13818391, -0.14293683, 0.00000000, 0.00000000, 0.28587366, 0.00000000, -0.14293683}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.82910348, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85762098, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.13818391, 0.00000000, 0.00000000, -0.13818391, 0.00000000, 0.27636783, -0.14293683, 0.00000000, 0.00000000, -0.14293683, 0.00000000, 0.28587366}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.28587366, 0.00000000, 0.00000000, -0.14293683, 0.00000000, -0.14293683, 0.29570645, 0.00000000, 0.00000000, -0.14785322, 0.00000000, -0.14785322}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85762098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.88711934, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85762098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.88711934, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.14293683, 0.00000000, 0.00000000, 0.28587366, 0.00000000, -0.14293683, -0.14785322, 0.00000000, 0.00000000, 0.29570645, 0.00000000, -0.14785322}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85762098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.88711934, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.14293683, 0.00000000, 0.00000000, -0.14293683, 0.00000000, 0.28587366, -0.14785322, 0.00000000, 0.00000000, -0.14785322, 0.00000000, 0.29570645}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(25): { + tensor_t atom_dm{ + {2.17181943, -0.65173687, 0.00000000, 0.00000000, 0.00000000, 0.20984496, 0.00000000, 0.00000000, 0.00000000, -0.00801879, 0.00000000, 0.00000000, 0.00000000, -0.03318656, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.65173687, 2.47722219, 0.00000000, 0.00000000, 0.00000000, -0.88764002, 0.00000000, 0.00000000, 0.00000000, 0.05835419, 0.00000000, 0.00000000, 0.00000000, 0.10188116, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.24698876, 0.00000000, 0.00000000, 0.00000000, -0.73934075, -0.00000000, -0.00000000, 0.00000000, -0.04848241, -0.00000000, -0.00000000, 0.00000000, 0.02154266, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.24698876, 0.00000000, 0.00000000, -0.00000000, -0.73934075, -0.00000000, 0.00000000, -0.00000000, -0.04848241, -0.00000000, 0.00000000, 0.00000000, 0.02154266, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24698876, 0.00000000, -0.00000000, -0.00000000, -0.73934075, 0.00000000, -0.00000000, -0.00000000, -0.04848241, 0.00000000, 0.00000000, 0.00000000, 0.02154266, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.20984496, -0.88764002, 0.00000000, 0.00000000, 0.00000000, 2.43438573, 0.00000000, 0.00000000, 0.00000000, -0.28933216, 0.00000000, 0.00000000, 0.00000000, -0.28628788, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.73934075, -0.00000000, -0.00000000, 0.00000000, 2.21550132, 0.00000000, 0.00000000, 0.00000000, 0.09331116, 0.00000000, 0.00000000, 0.00000000, -0.03840707, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.73934075, -0.00000000, 0.00000000, 0.00000000, 2.21550132, 0.00000000, 0.00000000, 0.00000000, 0.09331116, 0.00000000, 0.00000000, -0.00000000, -0.03840707, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.73934075, 0.00000000, 0.00000000, 0.00000000, 2.21550132, 0.00000000, 0.00000000, 0.00000000, 0.09331116, 0.00000000, -0.00000000, -0.00000000, -0.03840707, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00801879, 0.05835419, 0.00000000, 0.00000000, 0.00000000, -0.28933216, 0.00000000, 0.00000000, 0.00000000, 0.76239472, 0.00000000, 0.00000000, 0.00000000, 0.56019169, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.04848241, -0.00000000, -0.00000000, 0.00000000, 0.09331116, 0.00000000, 0.00000000, 0.00000000, 0.00408040, 0.00000000, 0.00000000, 0.00000000, -0.00169326, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.04848241, -0.00000000, 0.00000000, 0.00000000, 0.09331116, 0.00000000, 0.00000000, 0.00000000, 0.00408040, 0.00000000, 0.00000000, -0.00000000, -0.00169326, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04848241, 0.00000000, 0.00000000, 0.00000000, 0.09331116, 0.00000000, 0.00000000, 0.00000000, 0.00408040, 0.00000000, -0.00000000, -0.00000000, -0.00169326, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03318656, 0.10188116, 0.00000000, 0.00000000, 0.00000000, -0.28628788, 0.00000000, 0.00000000, 0.00000000, 0.56019169, 0.00000000, 0.00000000, 0.00000000, 0.41449242, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02154266, 0.00000000, 0.00000000, 0.00000000, -0.03840707, -0.00000000, -0.00000000, 0.00000000, -0.00169326, -0.00000000, -0.00000000, 0.00000000, 0.00070387, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02154266, 0.00000000, 0.00000000, -0.00000000, -0.03840707, -0.00000000, 0.00000000, -0.00000000, -0.00169326, -0.00000000, 0.00000000, 0.00000000, 0.00070387, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02154266, 0.00000000, -0.00000000, -0.00000000, -0.03840707, 0.00000000, -0.00000000, -0.00000000, -0.00169326, 0.00000000, 0.00000000, 0.00000000, 0.00070387, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34578905, 0.00000000, 0.00000000, -0.17289453, 0.00000000, -0.17289453, 0.35713258, 0.00000000, 0.00000000, -0.17856629, 0.00000000, -0.17856629}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.03736716, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.07139774, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.03736716, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.07139774, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.17289453, 0.00000000, 0.00000000, 0.34578905, 0.00000000, -0.17289453, -0.17856629, 0.00000000, 0.00000000, 0.35713258, 0.00000000, -0.17856629}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.03736716, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.07139774, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.17289453, 0.00000000, 0.00000000, -0.17289453, 0.00000000, 0.34578905, -0.17856629, 0.00000000, 0.00000000, -0.17856629, 0.00000000, 0.35713258}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.35713258, 0.00000000, 0.00000000, -0.17856629, 0.00000000, -0.17856629, 0.36884823, 0.00000000, 0.00000000, -0.18442411, 0.00000000, -0.18442411}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.07139774, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.10654468, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.07139774, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.10654468, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.17856629, 0.00000000, 0.00000000, 0.35713258, 0.00000000, -0.17856629, -0.18442411, 0.00000000, 0.00000000, 0.36884823, 0.00000000, -0.18442411}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.07139774, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.10654468, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.17856629, 0.00000000, 0.00000000, -0.17856629, 0.00000000, 0.35713258, -0.18442411, 0.00000000, 0.00000000, -0.18442411, 0.00000000, 0.36884823}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(26): { + tensor_t atom_dm{ + {2.17403345, -0.65708040, 0.00000000, 0.00000000, 0.00000000, 0.21277336, 0.00000000, 0.00000000, 0.00000000, -0.00584057, 0.00000000, 0.00000000, 0.00000000, -0.03463760, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.65708040, 2.48627633, 0.00000000, 0.00000000, 0.00000000, -0.89781430, 0.00000000, 0.00000000, 0.00000000, 0.05033881, 0.00000000, 0.00000000, 0.00000000, 0.10680554, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.25426593, 0.00000000, 0.00000000, 0.00000000, -0.75160793, -0.00000000, -0.00000000, 0.00000000, -0.04876803, -0.00000000, -0.00000000, 0.00000000, 0.02222757, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.25426593, 0.00000000, 0.00000000, -0.00000000, -0.75160793, -0.00000000, 0.00000000, -0.00000000, -0.04876803, -0.00000000, 0.00000000, 0.00000000, 0.02222757, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25426593, 0.00000000, -0.00000000, -0.00000000, -0.75160793, 0.00000000, -0.00000000, -0.00000000, -0.04876803, 0.00000000, 0.00000000, 0.00000000, 0.02222757, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.21277336, -0.89781430, 0.00000000, 0.00000000, 0.00000000, 2.43447828, 0.00000000, 0.00000000, 0.00000000, -0.26179176, 0.00000000, 0.00000000, 0.00000000, -0.29794509, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.75160793, -0.00000000, -0.00000000, 0.00000000, 2.22387712, 0.00000000, 0.00000000, 0.00000000, 0.09430299, 0.00000000, 0.00000000, 0.00000000, -0.04016069, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.75160793, -0.00000000, 0.00000000, 0.00000000, 2.22387712, 0.00000000, 0.00000000, 0.00000000, 0.09430299, 0.00000000, 0.00000000, -0.00000000, -0.04016069, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.75160793, 0.00000000, 0.00000000, 0.00000000, 2.22387712, 0.00000000, 0.00000000, 0.00000000, 0.09430299, 0.00000000, -0.00000000, -0.00000000, -0.04016069, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00584057, 0.05033881, 0.00000000, 0.00000000, 0.00000000, -0.26179176, 0.00000000, 0.00000000, 0.00000000, 0.70188307, 0.00000000, 0.00000000, 0.00000000, 0.56384587, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.04876803, -0.00000000, -0.00000000, 0.00000000, 0.09430299, 0.00000000, 0.00000000, 0.00000000, 0.00414162, 0.00000000, 0.00000000, 0.00000000, -0.00177611, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.04876803, -0.00000000, 0.00000000, 0.00000000, 0.09430299, 0.00000000, 0.00000000, 0.00000000, 0.00414162, 0.00000000, 0.00000000, -0.00000000, -0.00177611, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04876803, 0.00000000, 0.00000000, 0.00000000, 0.09430299, 0.00000000, 0.00000000, 0.00000000, 0.00414162, 0.00000000, -0.00000000, -0.00000000, -0.00177611, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03463760, 0.10680554, 0.00000000, 0.00000000, 0.00000000, -0.29794509, 0.00000000, 0.00000000, 0.00000000, 0.56384587, 0.00000000, 0.00000000, 0.00000000, 0.45684678, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02222757, 0.00000000, 0.00000000, 0.00000000, -0.04016069, -0.00000000, -0.00000000, 0.00000000, -0.00177611, -0.00000000, -0.00000000, 0.00000000, 0.00076270, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02222757, 0.00000000, 0.00000000, -0.00000000, -0.04016069, -0.00000000, 0.00000000, -0.00000000, -0.00177611, -0.00000000, 0.00000000, 0.00000000, 0.00076270, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02222757, 0.00000000, -0.00000000, -0.00000000, -0.04016069, 0.00000000, -0.00000000, -0.00000000, -0.00177611, 0.00000000, 0.00000000, 0.00000000, 0.00076270, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42563273, 0.00000000, 0.00000000, -0.21281636, 0.00000000, -0.21281636, 0.43063912, 0.00000000, 0.00000000, -0.21531956, 0.00000000, -0.21531956}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.27689819, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.29191736, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.27689819, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.29191736, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.21281636, 0.00000000, 0.00000000, 0.42563273, 0.00000000, -0.21281636, -0.21531956, 0.00000000, 0.00000000, 0.43063912, 0.00000000, -0.21531956}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.27689819, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.29191736, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.21281636, 0.00000000, 0.00000000, -0.21281636, 0.00000000, 0.42563273, -0.21531956, 0.00000000, 0.00000000, -0.21531956, 0.00000000, 0.43063912}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.43063912, 0.00000000, 0.00000000, -0.21531956, 0.00000000, -0.21531956, 0.43570440, 0.00000000, 0.00000000, -0.21785220, 0.00000000, -0.21785220}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.29191736, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.30711319, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.29191736, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.30711319, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.21531956, 0.00000000, 0.00000000, 0.43063912, 0.00000000, -0.21531956, -0.21785220, 0.00000000, 0.00000000, 0.43570440, 0.00000000, -0.21785220}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.29191736, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.30711319, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.21531956, 0.00000000, 0.00000000, -0.21531956, 0.00000000, 0.43063912, -0.21785220, 0.00000000, 0.00000000, -0.21785220, 0.00000000, 0.43570440}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(27): { + tensor_t atom_dm{ + {2.17612678, -0.66205172, 0.00000000, 0.00000000, 0.00000000, 0.21523559, 0.00000000, 0.00000000, 0.00000000, -0.00646792, 0.00000000, 0.00000000, 0.00000000, -0.03364099, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.66205172, 2.49401620, 0.00000000, 0.00000000, 0.00000000, -0.90560802, 0.00000000, 0.00000000, 0.00000000, 0.05026728, 0.00000000, 0.00000000, 0.00000000, 0.10336461, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.26087626, 0.00000000, 0.00000000, 0.00000000, -0.76286390, -0.00000000, -0.00000000, 0.00000000, -0.04636919, -0.00000000, -0.00000000, 0.00000000, 0.02072838, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.26087626, 0.00000000, 0.00000000, -0.00000000, -0.76286390, -0.00000000, 0.00000000, -0.00000000, -0.04636919, -0.00000000, 0.00000000, 0.00000000, 0.02072838, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26087626, 0.00000000, -0.00000000, -0.00000000, -0.76286390, 0.00000000, -0.00000000, -0.00000000, -0.04636919, 0.00000000, 0.00000000, 0.00000000, 0.02072838, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.21523559, -0.90560802, 0.00000000, 0.00000000, 0.00000000, 2.43500717, 0.00000000, 0.00000000, 0.00000000, -0.26012365, 0.00000000, 0.00000000, 0.00000000, -0.29204485, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.76286390, -0.00000000, -0.00000000, 0.00000000, 2.23272231, 0.00000000, 0.00000000, 0.00000000, 0.08946407, 0.00000000, 0.00000000, 0.00000000, -0.03750392, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.76286390, -0.00000000, 0.00000000, 0.00000000, 2.23272231, 0.00000000, 0.00000000, 0.00000000, 0.08946407, 0.00000000, 0.00000000, -0.00000000, -0.03750392, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76286390, 0.00000000, 0.00000000, 0.00000000, 2.23272231, 0.00000000, 0.00000000, 0.00000000, 0.08946407, 0.00000000, -0.00000000, -0.00000000, -0.03750392, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00646792, 0.05026728, 0.00000000, 0.00000000, 0.00000000, -0.26012365, 0.00000000, 0.00000000, 0.00000000, 0.71133371, 0.00000000, 0.00000000, 0.00000000, 0.56549043, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.04636919, -0.00000000, -0.00000000, 0.00000000, 0.08946407, 0.00000000, 0.00000000, 0.00000000, 0.00370961, 0.00000000, 0.00000000, 0.00000000, -0.00156529, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.04636919, -0.00000000, 0.00000000, 0.00000000, 0.08946407, 0.00000000, 0.00000000, 0.00000000, 0.00370961, 0.00000000, 0.00000000, -0.00000000, -0.00156529, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04636919, 0.00000000, 0.00000000, 0.00000000, 0.08946407, 0.00000000, 0.00000000, 0.00000000, 0.00370961, 0.00000000, -0.00000000, -0.00000000, -0.00156529, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03364099, 0.10336461, 0.00000000, 0.00000000, 0.00000000, -0.29204485, 0.00000000, 0.00000000, 0.00000000, 0.56549043, 0.00000000, 0.00000000, 0.00000000, 0.45318011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02072838, 0.00000000, 0.00000000, 0.00000000, -0.03750392, -0.00000000, -0.00000000, 0.00000000, -0.00156529, -0.00000000, -0.00000000, 0.00000000, 0.00066128, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02072838, 0.00000000, 0.00000000, -0.00000000, -0.03750392, -0.00000000, 0.00000000, -0.00000000, -0.00156529, -0.00000000, 0.00000000, 0.00000000, 0.00066128, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02072838, 0.00000000, -0.00000000, -0.00000000, -0.03750392, 0.00000000, -0.00000000, -0.00000000, -0.00156529, 0.00000000, 0.00000000, 0.00000000, 0.00066128, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.50436408, 0.00000000, 0.00000000, -0.25218204, 0.00000000, -0.25218204, 0.50366680, 0.00000000, 0.00000000, -0.25183340, 0.00000000, -0.25183340}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.51309225, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.51100041, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.51309225, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.51100041, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.25218204, 0.00000000, 0.00000000, 0.50436408, 0.00000000, -0.25218204, -0.25183340, 0.00000000, 0.00000000, 0.50366680, 0.00000000, -0.25183340}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.51309225, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.51100041, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.25218204, 0.00000000, 0.00000000, -0.25218204, 0.00000000, 0.50436408, -0.25183340, 0.00000000, 0.00000000, -0.25183340, 0.00000000, 0.50366680}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.50366680, 0.00000000, 0.00000000, -0.25183340, 0.00000000, -0.25183340, 0.50297049, 0.00000000, 0.00000000, -0.25148525, 0.00000000, -0.25148525}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.51100041, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.50891147, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.51100041, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.50891147, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.25183340, 0.00000000, 0.00000000, 0.50366680, 0.00000000, -0.25183340, -0.25148525, 0.00000000, 0.00000000, 0.50297049, 0.00000000, -0.25148525}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.51100041, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.50891147, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.25183340, 0.00000000, 0.00000000, -0.25183340, 0.00000000, 0.50366680, -0.25148525, 0.00000000, 0.00000000, -0.25148525, 0.00000000, 0.50297049}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(28): { + tensor_t atom_dm{ + {2.17792770, -0.66627997, 0.00000000, 0.00000000, 0.00000000, 0.21718001, 0.00000000, 0.00000000, 0.00000000, -0.00544400, 0.00000000, 0.00000000, 0.00000000, -0.03381072, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.66627997, 2.50056934, 0.00000000, 0.00000000, 0.00000000, -0.91198875, 0.00000000, 0.00000000, 0.00000000, 0.04585485, 0.00000000, 0.00000000, 0.00000000, 0.10432318, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.26631887, 0.00000000, 0.00000000, 0.00000000, -0.77199740, -0.00000000, -0.00000000, 0.00000000, -0.04557574, -0.00000000, -0.00000000, 0.00000000, 0.02053526, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.26631887, 0.00000000, 0.00000000, -0.00000000, -0.77199740, -0.00000000, 0.00000000, -0.00000000, -0.04557574, -0.00000000, 0.00000000, 0.00000000, 0.02053526, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26631887, 0.00000000, -0.00000000, -0.00000000, -0.77199740, 0.00000000, -0.00000000, -0.00000000, -0.04557574, 0.00000000, 0.00000000, 0.00000000, 0.02053526, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.21718001, -0.91198875, 0.00000000, 0.00000000, 0.00000000, 2.43225931, 0.00000000, 0.00000000, 0.00000000, -0.24271087, 0.00000000, 0.00000000, 0.00000000, -0.29282870, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.77199740, -0.00000000, -0.00000000, 0.00000000, 2.23959740, 0.00000000, 0.00000000, 0.00000000, 0.08824190, 0.00000000, 0.00000000, 0.00000000, -0.03749669, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.77199740, -0.00000000, 0.00000000, 0.00000000, 2.23959740, 0.00000000, 0.00000000, 0.00000000, 0.08824190, 0.00000000, 0.00000000, -0.00000000, -0.03749669, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.77199740, 0.00000000, 0.00000000, 0.00000000, 2.23959740, 0.00000000, 0.00000000, 0.00000000, 0.08824190, 0.00000000, -0.00000000, -0.00000000, -0.03749669, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00544400, 0.04585485, 0.00000000, 0.00000000, 0.00000000, -0.24271087, 0.00000000, 0.00000000, 0.00000000, 0.68747532, 0.00000000, 0.00000000, 0.00000000, 0.56625157, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.04557574, -0.00000000, -0.00000000, 0.00000000, 0.08824190, 0.00000000, 0.00000000, 0.00000000, 0.00359168, 0.00000000, 0.00000000, 0.00000000, -0.00153507, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.04557574, -0.00000000, 0.00000000, 0.00000000, 0.08824190, 0.00000000, 0.00000000, 0.00000000, 0.00359168, 0.00000000, 0.00000000, -0.00000000, -0.00153507, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04557574, 0.00000000, 0.00000000, 0.00000000, 0.08824190, 0.00000000, 0.00000000, 0.00000000, 0.00359168, 0.00000000, -0.00000000, -0.00000000, -0.00153507, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03381072, 0.10432318, 0.00000000, 0.00000000, 0.00000000, -0.29282870, 0.00000000, 0.00000000, 0.00000000, 0.56625157, 0.00000000, 0.00000000, 0.00000000, 0.47060747, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02053526, 0.00000000, 0.00000000, 0.00000000, -0.03749669, -0.00000000, -0.00000000, 0.00000000, -0.00153507, -0.00000000, -0.00000000, 0.00000000, 0.00065675, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02053526, 0.00000000, 0.00000000, -0.00000000, -0.03749669, -0.00000000, 0.00000000, -0.00000000, -0.00153507, -0.00000000, 0.00000000, 0.00000000, 0.00065675, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02053526, 0.00000000, -0.00000000, -0.00000000, -0.03749669, 0.00000000, -0.00000000, -0.00000000, -0.00153507, 0.00000000, 0.00000000, 0.00000000, 0.00065675, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.58290298, 0.00000000, 0.00000000, -0.29145149, 0.00000000, -0.29145149, 0.57667807, 0.00000000, 0.00000000, -0.28833904, 0.00000000, -0.28833904}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.74870893, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.73003421, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.74870893, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.73003421, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.29145149, 0.00000000, 0.00000000, 0.58290298, 0.00000000, -0.29145149, -0.28833904, 0.00000000, 0.00000000, 0.57667807, 0.00000000, -0.28833904}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.74870893, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.73003421, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.29145149, 0.00000000, 0.00000000, -0.29145149, 0.00000000, 0.58290298, -0.28833904, 0.00000000, 0.00000000, -0.28833904, 0.00000000, 0.57667807}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.57667807, 0.00000000, 0.00000000, -0.28833904, 0.00000000, -0.28833904, 0.57051964, 0.00000000, 0.00000000, -0.28525982, 0.00000000, -0.28525982}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.73003421, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.71155893, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.73003421, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.71155893, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.28833904, 0.00000000, 0.00000000, 0.57667807, 0.00000000, -0.28833904, -0.28525982, 0.00000000, 0.00000000, 0.57051964, 0.00000000, -0.28525982}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.73003421, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.71155893, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.28833904, 0.00000000, 0.00000000, -0.28833904, 0.00000000, 0.57667807, -0.28525982, 0.00000000, 0.00000000, -0.28525982, 0.00000000, 0.57051964}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(29): { + tensor_t atom_dm{ + {2.18014182, -0.67256299, 0.00000000, 0.00000000, 0.00000000, 0.22187300, 0.00000000, 0.00000000, 0.00000000, -0.04207976, 0.00000000, 0.00000000, 0.00000000, -0.00268807, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.67256299, 2.51608318, 0.00000000, 0.00000000, 0.00000000, -0.93318122, 0.00000000, 0.00000000, 0.00000000, 0.17851171, 0.00000000, 0.00000000, 0.00000000, 0.00946021, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.27186321, 0.00000000, 0.00000000, 0.00000000, -0.78205960, -0.00000000, -0.00000000, 0.00000000, -0.03074690, -0.00000000, -0.00000000, 0.00000000, 0.00019804, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.27186321, 0.00000000, 0.00000000, -0.00000000, -0.78205960, -0.00000000, 0.00000000, -0.00000000, -0.03074690, -0.00000000, 0.00000000, 0.00000000, 0.00019804, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27186321, 0.00000000, -0.00000000, -0.00000000, -0.78205960, 0.00000000, -0.00000000, -0.00000000, -0.03074690, 0.00000000, 0.00000000, 0.00000000, 0.00019804, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.22187300, -0.93318122, 0.00000000, 0.00000000, 0.00000000, 2.44722629, 0.00000000, 0.00000000, 0.00000000, -0.52461952, 0.00000000, 0.00000000, 0.00000000, -0.02449018, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.78205960, -0.00000000, -0.00000000, 0.00000000, 2.25089044, 0.00000000, 0.00000000, 0.00000000, 0.06169226, 0.00000000, 0.00000000, 0.00000000, -0.00037334, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.78205960, -0.00000000, 0.00000000, 0.00000000, 2.25089044, 0.00000000, 0.00000000, 0.00000000, 0.06169226, 0.00000000, 0.00000000, -0.00000000, -0.00037334, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.78205960, 0.00000000, 0.00000000, 0.00000000, 2.25089044, 0.00000000, 0.00000000, 0.00000000, 0.06169226, 0.00000000, -0.00000000, -0.00000000, -0.00037334, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04207976, 0.17851171, 0.00000000, 0.00000000, 0.00000000, -0.52461952, 0.00000000, 0.00000000, 0.00000000, 2.09882188, 0.00000000, 0.00000000, 0.00000000, 0.08556984, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.03074690, -0.00000000, -0.00000000, 0.00000000, 0.06169226, 0.00000000, 0.00000000, 0.00000000, 0.00173421, 0.00000000, 0.00000000, 0.00000000, -0.00001055, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.03074690, -0.00000000, 0.00000000, 0.00000000, 0.06169226, 0.00000000, 0.00000000, 0.00000000, 0.00173421, 0.00000000, 0.00000000, -0.00000000, -0.00001055, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.03074690, 0.00000000, 0.00000000, 0.00000000, 0.06169226, 0.00000000, 0.00000000, 0.00000000, 0.00173421, 0.00000000, -0.00000000, -0.00000000, -0.00001055, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00268807, 0.00946021, 0.00000000, 0.00000000, 0.00000000, -0.02449018, 0.00000000, 0.00000000, 0.00000000, 0.08556984, 0.00000000, 0.00000000, 0.00000000, 0.00349341, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00019804, 0.00000000, 0.00000000, 0.00000000, -0.00037334, -0.00000000, -0.00000000, 0.00000000, -0.00001055, -0.00000000, -0.00000000, 0.00000000, 0.00000006, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00019804, 0.00000000, 0.00000000, -0.00000000, -0.00037334, -0.00000000, 0.00000000, -0.00000000, -0.00001055, -0.00000000, 0.00000000, 0.00000000, 0.00000006, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00019804, 0.00000000, -0.00000000, -0.00000000, -0.00037334, 0.00000000, -0.00000000, -0.00000000, -0.00001055, 0.00000000, 0.00000000, 0.00000000, 0.00000006, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.65847264, 0.00000000, 0.00000000, -0.32923632, 0.00000000, -0.32923632, 0.64975577, 0.00000000, 0.00000000, -0.32487789, 0.00000000, -0.32487789}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.97541793, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.94926731, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.97541793, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.94926731, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32923632, 0.00000000, 0.00000000, 0.65847264, 0.00000000, -0.32923632, -0.32487789, 0.00000000, 0.00000000, 0.64975577, 0.00000000, -0.32487789}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.97541793, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.94926731, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32923632, 0.00000000, 0.00000000, -0.32923632, 0.00000000, 0.65847264, -0.32487789, 0.00000000, 0.00000000, -0.32487789, 0.00000000, 0.64975577}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64975577, 0.00000000, 0.00000000, -0.32487789, 0.00000000, -0.32487789, 0.64115429, 0.00000000, 0.00000000, -0.32057715, 0.00000000, -0.32057715}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.94926731, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.92346288, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.94926731, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.92346288, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32487789, 0.00000000, 0.00000000, 0.64975577, 0.00000000, -0.32487789, -0.32057715, 0.00000000, 0.00000000, 0.64115429, 0.00000000, -0.32057715}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.94926731, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.92346288, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32487789, 0.00000000, 0.00000000, -0.32487789, 0.00000000, 0.64975577, -0.32057715, 0.00000000, 0.00000000, -0.32057715, 0.00000000, 0.64115429}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(30): { + tensor_t atom_dm{ + {2.18132078, -0.67416036, 0.00000000, 0.00000000, 0.00000000, 0.22071332, 0.00000000, 0.00000000, 0.00000000, -0.00504231, 0.00000000, 0.00000000, 0.00000000, -0.03296231, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.67416036, 2.51234571, 0.00000000, 0.00000000, 0.00000000, -0.92321875, 0.00000000, 0.00000000, 0.00000000, 0.04189886, 0.00000000, 0.00000000, 0.00000000, 0.10162367, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.27546833, 0.00000000, 0.00000000, 0.00000000, -0.78740182, -0.00000000, -0.00000000, 0.00000000, -0.04250919, -0.00000000, -0.00000000, 0.00000000, 0.01904781, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.27546833, 0.00000000, 0.00000000, -0.00000000, -0.78740182, -0.00000000, 0.00000000, -0.00000000, -0.04250919, -0.00000000, 0.00000000, 0.00000000, 0.01904781, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27546833, 0.00000000, -0.00000000, -0.00000000, -0.78740182, 0.00000000, -0.00000000, -0.00000000, -0.04250919, 0.00000000, 0.00000000, 0.00000000, 0.01904781, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.22071332, -0.92321875, 0.00000000, 0.00000000, 0.00000000, 2.43004187, 0.00000000, 0.00000000, 0.00000000, -0.22622015, 0.00000000, 0.00000000, 0.00000000, -0.28722185, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.78740182, -0.00000000, -0.00000000, 0.00000000, 2.25217494, 0.00000000, 0.00000000, 0.00000000, 0.08205424, 0.00000000, 0.00000000, 0.00000000, -0.03489158, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.78740182, -0.00000000, 0.00000000, 0.00000000, 2.25217494, 0.00000000, 0.00000000, 0.00000000, 0.08205424, 0.00000000, 0.00000000, -0.00000000, -0.03489158, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.78740182, 0.00000000, 0.00000000, 0.00000000, 2.25217494, 0.00000000, 0.00000000, 0.00000000, 0.08205424, 0.00000000, -0.00000000, -0.00000000, -0.03489158, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00504231, 0.04189886, 0.00000000, 0.00000000, 0.00000000, -0.22622015, 0.00000000, 0.00000000, 0.00000000, 0.66776532, 0.00000000, 0.00000000, 0.00000000, 0.56837030, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.04250919, -0.00000000, -0.00000000, 0.00000000, 0.08205424, 0.00000000, 0.00000000, 0.00000000, 0.00308502, 0.00000000, 0.00000000, 0.00000000, -0.00131854, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.04250919, -0.00000000, 0.00000000, 0.00000000, 0.08205424, 0.00000000, 0.00000000, 0.00000000, 0.00308502, 0.00000000, 0.00000000, -0.00000000, -0.00131854, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04250919, 0.00000000, 0.00000000, 0.00000000, 0.08205424, 0.00000000, 0.00000000, 0.00000000, 0.00308502, 0.00000000, -0.00000000, -0.00000000, -0.00131854, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03296231, 0.10162367, 0.00000000, 0.00000000, 0.00000000, -0.28722185, 0.00000000, 0.00000000, 0.00000000, 0.56837030, 0.00000000, 0.00000000, 0.00000000, 0.48804882, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.01904781, 0.00000000, 0.00000000, 0.00000000, -0.03489158, -0.00000000, -0.00000000, 0.00000000, -0.00131854, -0.00000000, -0.00000000, 0.00000000, 0.00056401, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.01904781, 0.00000000, 0.00000000, -0.00000000, -0.03489158, -0.00000000, 0.00000000, -0.00000000, -0.00131854, -0.00000000, 0.00000000, 0.00000000, 0.00056401, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01904781, 0.00000000, -0.00000000, -0.00000000, -0.03489158, 0.00000000, -0.00000000, -0.00000000, -0.00131854, 0.00000000, 0.00000000, 0.00000000, 0.00056401, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.74076498, 0.00000000, 0.00000000, -0.37038249, 0.00000000, -0.37038249, 0.72246530, 0.00000000, 0.00000000, -0.36123265, 0.00000000, -0.36123265}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22229495, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16739590, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22229495, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16739590, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.37038249, 0.00000000, 0.00000000, 0.74076498, 0.00000000, -0.37038249, -0.36123265, 0.00000000, 0.00000000, 0.72246530, 0.00000000, -0.36123265}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22229495, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16739590, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.37038249, 0.00000000, 0.00000000, -0.37038249, 0.00000000, 0.74076498, -0.36123265, 0.00000000, 0.00000000, -0.36123265, 0.00000000, 0.72246530}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.72246530, 0.00000000, 0.00000000, -0.36123265, 0.00000000, -0.36123265, 0.70461769, 0.00000000, 0.00000000, -0.35230884, 0.00000000, -0.35230884}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16739590, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.11385307, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16739590, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.11385307, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.36123265, 0.00000000, 0.00000000, 0.72246530, 0.00000000, -0.36123265, -0.35230884, 0.00000000, 0.00000000, 0.70461769, 0.00000000, -0.35230884}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16739590, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.11385307, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.36123265, 0.00000000, 0.00000000, -0.36123265, 0.00000000, 0.72246530, -0.35230884, 0.00000000, 0.00000000, -0.35230884, 0.00000000, 0.70461769}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(31): { + tensor_t atom_dm{ + {2.18308896, -0.67927622, 0.00000000, 0.00000000, 0.00000000, -0.22791326, 0.00000000, 0.00000000, 0.00000000, -0.00950797, 0.00000000, 0.00000000, 0.00000000, -0.03775604, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.67927622, 2.52661747, 0.00000000, 0.00000000, 0.00000000, 0.95164932, 0.00000000, 0.00000000, 0.00000000, 0.06450163, 0.00000000, 0.00000000, 0.00000000, 0.11884289, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.28170351, 0.00000000, 0.00000000, 0.00000000, -0.79679077, -0.00000000, -0.00000000, 0.00000000, -0.03593347, -0.00000000, -0.00000000, 0.00000000, 0.03030596, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.28170351, 0.00000000, 0.00000000, -0.00000000, -0.79679077, -0.00000000, 0.00000000, -0.00000000, -0.03593347, -0.00000000, 0.00000000, 0.00000000, 0.03030596, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28170351, 0.00000000, -0.00000000, -0.00000000, -0.79679077, 0.00000000, -0.00000000, -0.00000000, -0.03593347, 0.00000000, 0.00000000, 0.00000000, 0.03030596, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.22791326, 0.95164932, 0.00000000, 0.00000000, 0.00000000, 2.48514934, 0.00000000, 0.00000000, 0.00000000, 0.29107007, 0.00000000, 0.00000000, 0.00000000, 0.32963464, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.79679077, -0.00000000, -0.00000000, 0.00000000, 2.25797094, 0.00000000, 0.00000000, 0.00000000, 0.04728549, 0.00000000, 0.00000000, 0.00000000, -0.06736196, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.79679077, -0.00000000, 0.00000000, 0.00000000, 2.25797094, 0.00000000, 0.00000000, 0.00000000, 0.04728549, 0.00000000, 0.00000000, -0.00000000, -0.06736196, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.79679077, 0.00000000, 0.00000000, 0.00000000, 2.25797094, 0.00000000, 0.00000000, 0.00000000, 0.04728549, 0.00000000, -0.00000000, -0.00000000, -0.06736196, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00950797, 0.06450163, 0.00000000, 0.00000000, 0.00000000, 0.29107007, 0.00000000, 0.00000000, 0.00000000, 0.70507328, 0.00000000, 0.00000000, 0.00000000, 0.58725457, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.03593347, -0.00000000, -0.00000000, 0.00000000, 0.04728549, 0.00000000, 0.00000000, 0.00000000, 0.08460312, 0.00000000, 0.00000000, 0.00000000, 0.10103894, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.03593347, -0.00000000, 0.00000000, 0.00000000, 0.04728549, 0.00000000, 0.00000000, 0.00000000, 0.08460312, 0.00000000, 0.00000000, 0.00000000, 0.10103894, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.03593347, 0.00000000, 0.00000000, 0.00000000, 0.04728549, 0.00000000, 0.00000000, 0.00000000, 0.08460312, 0.00000000, 0.00000000, 0.00000000, 0.10103894, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03775604, 0.11884289, 0.00000000, 0.00000000, 0.00000000, 0.32963464, 0.00000000, 0.00000000, 0.00000000, 0.58725457, 0.00000000, 0.00000000, 0.00000000, 0.49287006, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.03030596, 0.00000000, 0.00000000, 0.00000000, -0.06736196, -0.00000000, -0.00000000, 0.00000000, 0.10103894, 0.00000000, 0.00000000, 0.00000000, 0.12799402, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.03030596, 0.00000000, 0.00000000, -0.00000000, -0.06736196, -0.00000000, 0.00000000, 0.00000000, 0.10103894, 0.00000000, 0.00000000, 0.00000000, 0.12799402, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03030596, 0.00000000, -0.00000000, -0.00000000, -0.06736196, 0.00000000, 0.00000000, 0.00000000, 0.10103894, 0.00000000, 0.00000000, 0.00000000, 0.12799402, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(32): { + tensor_t atom_dm{ + {2.18495281, -0.68435198, 0.00000000, 0.00000000, 0.00000000, 0.23545479, 0.00000000, 0.00000000, 0.00000000, -0.00532336, 0.00000000, 0.00000000, 0.00000000, -0.04782504, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.68435198, 2.54021699, 0.00000000, 0.00000000, 0.00000000, -0.97950366, 0.00000000, 0.00000000, 0.00000000, 0.05781449, 0.00000000, 0.00000000, 0.00000000, 0.15334959, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.29170393, 0.00000000, 0.00000000, 0.00000000, -0.81535337, -0.00000000, -0.00000000, 0.00000000, -0.02510417, -0.00000000, -0.00000000, 0.00000000, 0.05052356, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.29170393, 0.00000000, 0.00000000, -0.00000000, -0.81535337, -0.00000000, 0.00000000, -0.00000000, -0.02510417, -0.00000000, 0.00000000, 0.00000000, 0.05052356, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.29170393, 0.00000000, -0.00000000, -0.00000000, -0.81535337, 0.00000000, -0.00000000, -0.00000000, -0.02510417, 0.00000000, 0.00000000, 0.00000000, 0.05052356, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.23545479, -0.97950366, 0.00000000, 0.00000000, 0.00000000, 2.53357898, 0.00000000, 0.00000000, 0.00000000, -0.27116237, 0.00000000, 0.00000000, 0.00000000, -0.41452280, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.81535337, -0.00000000, -0.00000000, 0.00000000, 2.28596131, 0.00000000, 0.00000000, 0.00000000, -0.00149501, -0.00000000, -0.00000000, 0.00000000, -0.12469943, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.81535337, -0.00000000, 0.00000000, 0.00000000, 2.28596131, 0.00000000, 0.00000000, -0.00000000, -0.00149501, -0.00000000, 0.00000000, -0.00000000, -0.12469943, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.81535337, 0.00000000, 0.00000000, 0.00000000, 2.28596131, 0.00000000, -0.00000000, -0.00000000, -0.00149501, 0.00000000, -0.00000000, -0.00000000, -0.12469943, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00532336, 0.05781449, 0.00000000, 0.00000000, 0.00000000, -0.27116237, 0.00000000, 0.00000000, 0.00000000, 0.53747091, 0.00000000, 0.00000000, 0.00000000, 0.59131823, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.02510417, -0.00000000, -0.00000000, 0.00000000, -0.00149501, -0.00000000, -0.00000000, 0.00000000, 0.16660549, 0.00000000, 0.00000000, 0.00000000, 0.20332518, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.02510417, -0.00000000, 0.00000000, -0.00000000, -0.00149501, -0.00000000, 0.00000000, 0.00000000, 0.16660549, 0.00000000, 0.00000000, 0.00000000, 0.20332518, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.02510417, 0.00000000, -0.00000000, -0.00000000, -0.00149501, 0.00000000, 0.00000000, 0.00000000, 0.16660549, 0.00000000, 0.00000000, 0.00000000, 0.20332518, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04782504, 0.15334959, 0.00000000, 0.00000000, 0.00000000, -0.41452280, 0.00000000, 0.00000000, 0.00000000, 0.59131823, 0.00000000, 0.00000000, 0.00000000, 0.65725241, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.05052356, 0.00000000, 0.00000000, 0.00000000, -0.12469943, -0.00000000, -0.00000000, 0.00000000, 0.20332518, 0.00000000, 0.00000000, 0.00000000, 0.25544018, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.05052356, 0.00000000, 0.00000000, -0.00000000, -0.12469943, -0.00000000, 0.00000000, 0.00000000, 0.20332518, 0.00000000, 0.00000000, 0.00000000, 0.25544018, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.05052356, 0.00000000, -0.00000000, -0.00000000, -0.12469943, 0.00000000, 0.00000000, 0.00000000, 0.20332518, 0.00000000, 0.00000000, 0.00000000, 0.25544018, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(33): { + tensor_t atom_dm{ + {2.18664674, -0.68883227, 0.00000000, 0.00000000, 0.00000000, 0.24246446, 0.00000000, 0.00000000, 0.00000000, -0.00274971, 0.00000000, 0.00000000, 0.00000000, -0.05601128, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.68883227, 2.55229998, 0.00000000, 0.00000000, 0.00000000, -1.00583176, 0.00000000, 0.00000000, 0.00000000, 0.05621920, 0.00000000, 0.00000000, 0.00000000, 0.18168377, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.30710928, 0.00000000, 0.00000000, 0.00000000, -0.84533171, -0.00000000, -0.00000000, 0.00000000, -0.00731033, -0.00000000, -0.00000000, 0.00000000, 0.07484095, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.30710928, 0.00000000, 0.00000000, -0.00000000, -0.84533171, -0.00000000, 0.00000000, -0.00000000, -0.00731033, -0.00000000, 0.00000000, 0.00000000, 0.07484095, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30710928, 0.00000000, -0.00000000, -0.00000000, -0.84533171, 0.00000000, -0.00000000, -0.00000000, -0.00731033, 0.00000000, 0.00000000, 0.00000000, 0.07484095, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.24246446, -1.00583176, 0.00000000, 0.00000000, 0.00000000, 2.58021095, 0.00000000, 0.00000000, 0.00000000, -0.26685718, 0.00000000, 0.00000000, 0.00000000, -0.47901932, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.84533171, -0.00000000, -0.00000000, 0.00000000, 2.33668501, 0.00000000, 0.00000000, 0.00000000, -0.06713191, -0.00000000, -0.00000000, 0.00000000, -0.19636196, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.84533171, -0.00000000, 0.00000000, 0.00000000, 2.33668501, 0.00000000, 0.00000000, -0.00000000, -0.06713191, -0.00000000, 0.00000000, -0.00000000, -0.19636196, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.84533171, 0.00000000, 0.00000000, 0.00000000, 2.33668501, 0.00000000, -0.00000000, -0.00000000, -0.06713191, 0.00000000, -0.00000000, -0.00000000, -0.19636196, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00274971, 0.05621920, 0.00000000, 0.00000000, 0.00000000, -0.26685718, 0.00000000, 0.00000000, 0.00000000, 0.43564443, 0.00000000, 0.00000000, 0.00000000, 0.58355473, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00731033, -0.00000000, -0.00000000, 0.00000000, -0.06713191, -0.00000000, -0.00000000, 0.00000000, 0.24583773, 0.00000000, 0.00000000, 0.00000000, 0.30745906, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00731033, -0.00000000, 0.00000000, -0.00000000, -0.06713191, -0.00000000, 0.00000000, 0.00000000, 0.24583773, 0.00000000, 0.00000000, 0.00000000, 0.30745906, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00731033, 0.00000000, -0.00000000, -0.00000000, -0.06713191, 0.00000000, 0.00000000, 0.00000000, 0.24583773, 0.00000000, 0.00000000, 0.00000000, 0.30745906, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.05601128, 0.18168377, 0.00000000, 0.00000000, 0.00000000, -0.47901932, 0.00000000, 0.00000000, 0.00000000, 0.58355473, 0.00000000, 0.00000000, 0.00000000, 0.78963146, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.07484095, 0.00000000, 0.00000000, 0.00000000, -0.19636196, -0.00000000, -0.00000000, 0.00000000, 0.30745906, 0.00000000, 0.00000000, 0.00000000, 0.39089760, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.07484095, 0.00000000, 0.00000000, -0.00000000, -0.19636196, -0.00000000, 0.00000000, 0.00000000, 0.30745906, 0.00000000, 0.00000000, 0.00000000, 0.39089760, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.07484095, 0.00000000, -0.00000000, -0.00000000, -0.19636196, 0.00000000, 0.00000000, 0.00000000, 0.30745906, 0.00000000, 0.00000000, 0.00000000, 0.39089760, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(34): { + tensor_t atom_dm{ + {2.18857563, -0.69455846, 0.00000000, 0.00000000, 0.00000000, 0.25028689, 0.00000000, 0.00000000, 0.00000000, -0.00419154, 0.00000000, 0.00000000, 0.00000000, -0.06009031, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.69455846, 2.56974118, 0.00000000, 0.00000000, 0.00000000, -1.03660194, 0.00000000, 0.00000000, 0.00000000, 0.06654632, 0.00000000, 0.00000000, 0.00000000, 0.19575576, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.31781659, 0.00000000, 0.00000000, 0.00000000, -0.87100569, -0.00000000, -0.00000000, 0.00000000, 0.01922278, 0.00000000, 0.00000000, 0.00000000, 0.09955850, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.31781659, 0.00000000, 0.00000000, -0.00000000, -0.87100569, -0.00000000, 0.00000000, 0.00000000, 0.01922278, 0.00000000, 0.00000000, 0.00000000, 0.09955850, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31781659, 0.00000000, -0.00000000, -0.00000000, -0.87100569, 0.00000000, 0.00000000, 0.00000000, 0.01922278, 0.00000000, 0.00000000, 0.00000000, 0.09955850, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.25028689, -1.03660194, 0.00000000, 0.00000000, 0.00000000, 2.62587949, 0.00000000, 0.00000000, 0.00000000, -0.29041949, 0.00000000, 0.00000000, 0.00000000, -0.51297830, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.87100569, -0.00000000, -0.00000000, 0.00000000, 2.40039436, 0.00000000, 0.00000000, 0.00000000, -0.15813752, -0.00000000, -0.00000000, 0.00000000, -0.27293084, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.87100569, -0.00000000, 0.00000000, 0.00000000, 2.40039436, 0.00000000, 0.00000000, -0.00000000, -0.15813752, -0.00000000, 0.00000000, -0.00000000, -0.27293084, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.87100569, 0.00000000, 0.00000000, 0.00000000, 2.40039436, 0.00000000, -0.00000000, -0.00000000, -0.15813752, 0.00000000, -0.00000000, -0.00000000, -0.27293084, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00419154, 0.06654632, 0.00000000, 0.00000000, 0.00000000, -0.29041949, 0.00000000, 0.00000000, 0.00000000, 0.42917513, 0.00000000, 0.00000000, 0.00000000, 0.58929014, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.01922278, 0.00000000, 0.00000000, 0.00000000, -0.15813752, -0.00000000, -0.00000000, 0.00000000, 0.36020026, 0.00000000, 0.00000000, 0.00000000, 0.42233000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.01922278, 0.00000000, 0.00000000, -0.00000000, -0.15813752, -0.00000000, 0.00000000, 0.00000000, 0.36020026, 0.00000000, 0.00000000, 0.00000000, 0.42233000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01922278, 0.00000000, -0.00000000, -0.00000000, -0.15813752, 0.00000000, 0.00000000, 0.00000000, 0.36020026, 0.00000000, 0.00000000, 0.00000000, 0.42233000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.06009031, 0.19575576, 0.00000000, 0.00000000, 0.00000000, -0.51297830, 0.00000000, 0.00000000, 0.00000000, 0.58929014, 0.00000000, 0.00000000, 0.00000000, 0.81641749, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.09955850, 0.00000000, 0.00000000, 0.00000000, -0.27293084, -0.00000000, -0.00000000, 0.00000000, 0.42233000, 0.00000000, 0.00000000, 0.00000000, 0.49945944, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.09955850, 0.00000000, 0.00000000, -0.00000000, -0.27293084, -0.00000000, 0.00000000, 0.00000000, 0.42233000, 0.00000000, 0.00000000, 0.00000000, 0.49945944, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09955850, 0.00000000, -0.00000000, -0.00000000, -0.27293084, 0.00000000, 0.00000000, 0.00000000, 0.42233000, 0.00000000, 0.00000000, 0.00000000, 0.49945944, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(35): { + tensor_t atom_dm{ + {2.19030594, -0.69946481, 0.00000000, 0.00000000, 0.00000000, 0.25732800, 0.00000000, 0.00000000, 0.00000000, -0.00349411, 0.00000000, 0.00000000, 0.00000000, -0.06533019, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.69946481, 2.58500419, 0.00000000, 0.00000000, 0.00000000, -1.06429498, 0.00000000, 0.00000000, 0.00000000, 0.07145442, 0.00000000, 0.00000000, 0.00000000, 0.21656753, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.31893815, 0.00000000, 0.00000000, 0.00000000, -0.88276553, -0.00000000, -0.00000000, 0.00000000, 0.03751843, 0.00000000, 0.00000000, 0.00000000, 0.13331694, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.31893815, 0.00000000, 0.00000000, -0.00000000, -0.88276553, -0.00000000, 0.00000000, 0.00000000, 0.03751843, 0.00000000, 0.00000000, 0.00000000, 0.13331694, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31893815, 0.00000000, -0.00000000, -0.00000000, -0.88276553, 0.00000000, 0.00000000, 0.00000000, 0.03751843, 0.00000000, 0.00000000, 0.00000000, 0.13331694, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.25732800, -1.06429498, 0.00000000, 0.00000000, 0.00000000, 2.65932407, 0.00000000, 0.00000000, 0.00000000, -0.29172452, 0.00000000, 0.00000000, 0.00000000, -0.54617630, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.88276553, -0.00000000, -0.00000000, 0.00000000, 2.46270163, 0.00000000, 0.00000000, 0.00000000, -0.24704410, -0.00000000, -0.00000000, 0.00000000, -0.36445491, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.88276553, -0.00000000, 0.00000000, 0.00000000, 2.46270163, 0.00000000, 0.00000000, -0.00000000, -0.24704410, -0.00000000, 0.00000000, -0.00000000, -0.36445491, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.88276553, 0.00000000, 0.00000000, 0.00000000, 2.46270163, 0.00000000, -0.00000000, -0.00000000, -0.24704410, 0.00000000, -0.00000000, -0.00000000, -0.36445491, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00349411, 0.07145442, 0.00000000, 0.00000000, 0.00000000, -0.29172452, 0.00000000, 0.00000000, 0.00000000, 0.39448256, 0.00000000, 0.00000000, 0.00000000, 0.58566118, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.03751843, 0.00000000, 0.00000000, 0.00000000, -0.24704410, -0.00000000, -0.00000000, 0.00000000, 0.46612390, 0.00000000, 0.00000000, 0.00000000, 0.53614236, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.03751843, 0.00000000, 0.00000000, -0.00000000, -0.24704410, -0.00000000, 0.00000000, 0.00000000, 0.46612390, 0.00000000, 0.00000000, 0.00000000, 0.53614236, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03751843, 0.00000000, -0.00000000, -0.00000000, -0.24704410, 0.00000000, 0.00000000, 0.00000000, 0.46612390, 0.00000000, 0.00000000, 0.00000000, 0.53614236, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.06533019, 0.21656753, 0.00000000, 0.00000000, 0.00000000, -0.54617630, 0.00000000, 0.00000000, 0.00000000, 0.58566118, 0.00000000, 0.00000000, 0.00000000, 0.87708089, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.13331694, 0.00000000, 0.00000000, 0.00000000, -0.36445491, -0.00000000, -0.00000000, 0.00000000, 0.53614236, 0.00000000, 0.00000000, 0.00000000, 0.62127403, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.13331694, 0.00000000, 0.00000000, -0.00000000, -0.36445491, -0.00000000, 0.00000000, 0.00000000, 0.53614236, 0.00000000, 0.00000000, 0.00000000, 0.62127403, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13331694, 0.00000000, -0.00000000, -0.00000000, -0.36445491, 0.00000000, 0.00000000, 0.00000000, 0.53614236, 0.00000000, 0.00000000, 0.00000000, 0.62127403, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(36): { + tensor_t atom_dm{ + {2.19216964, -0.70458143, 0.00000000, 0.00000000, 0.00000000, 0.26413188, 0.00000000, 0.00000000, 0.00000000, -0.00369054, 0.00000000, 0.00000000, 0.00000000, -0.06966294, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.70458143, 2.59966776, 0.00000000, 0.00000000, 0.00000000, -1.09058035, 0.00000000, 0.00000000, 0.00000000, 0.07708276, 0.00000000, 0.00000000, 0.00000000, 0.23210941, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.34970738, 0.00000000, 0.00000000, 0.00000000, -0.94424441, -0.00000000, -0.00000000, 0.00000000, 0.07891610, 0.00000000, 0.00000000, 0.00000000, 0.16121712, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.34970738, 0.00000000, 0.00000000, -0.00000000, -0.94424441, -0.00000000, 0.00000000, 0.00000000, 0.07891610, 0.00000000, 0.00000000, 0.00000000, 0.16121712, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34970738, 0.00000000, -0.00000000, -0.00000000, -0.94424441, 0.00000000, 0.00000000, 0.00000000, 0.07891610, 0.00000000, 0.00000000, 0.00000000, 0.16121712, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.26413188, -1.09058035, 0.00000000, 0.00000000, 0.00000000, 2.69693973, 0.00000000, 0.00000000, 0.00000000, -0.30293476, 0.00000000, 0.00000000, 0.00000000, -0.57909065, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.94424441, -0.00000000, -0.00000000, 0.00000000, 2.57081428, 0.00000000, 0.00000000, 0.00000000, -0.35684153, -0.00000000, -0.00000000, 0.00000000, -0.46080512, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.94424441, -0.00000000, 0.00000000, 0.00000000, 2.57081428, 0.00000000, 0.00000000, -0.00000000, -0.35684153, -0.00000000, 0.00000000, -0.00000000, -0.46080512, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.94424441, 0.00000000, 0.00000000, 0.00000000, 2.57081428, 0.00000000, -0.00000000, -0.00000000, -0.35684153, 0.00000000, -0.00000000, -0.00000000, -0.46080512, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00369054, 0.07708276, 0.00000000, 0.00000000, 0.00000000, -0.30293476, 0.00000000, 0.00000000, 0.00000000, 0.37093190, 0.00000000, 0.00000000, 0.00000000, 0.58420545, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.07891610, 0.00000000, 0.00000000, 0.00000000, -0.35684153, -0.00000000, -0.00000000, 0.00000000, 0.57932867, 0.00000000, 0.00000000, 0.00000000, 0.65370873, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.07891610, 0.00000000, 0.00000000, -0.00000000, -0.35684153, -0.00000000, 0.00000000, 0.00000000, 0.57932867, 0.00000000, 0.00000000, 0.00000000, 0.65370873, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.07891610, 0.00000000, -0.00000000, -0.00000000, -0.35684153, 0.00000000, 0.00000000, 0.00000000, 0.57932867, 0.00000000, 0.00000000, 0.00000000, 0.65370873, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.06966294, 0.23210941, 0.00000000, 0.00000000, 0.00000000, -0.57909065, 0.00000000, 0.00000000, 0.00000000, 0.58420545, 0.00000000, 0.00000000, 0.00000000, 0.92707885, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.16121712, 0.00000000, 0.00000000, 0.00000000, -0.46080512, -0.00000000, -0.00000000, 0.00000000, 0.65370873, 0.00000000, 0.00000000, 0.00000000, 0.74032891, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.16121712, 0.00000000, 0.00000000, -0.00000000, -0.46080512, -0.00000000, 0.00000000, 0.00000000, 0.65370873, 0.00000000, 0.00000000, 0.00000000, 0.74032891, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.16121712, 0.00000000, -0.00000000, -0.00000000, -0.46080512, 0.00000000, 0.00000000, 0.00000000, 0.65370873, 0.00000000, 0.00000000, 0.00000000, 0.74032891, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(37): { + tensor_t atom_dm{ + {2.19507851, -0.71578436, 0.00000000, 0.00000000, 0.00000000, 0.27018296, 0.00000000, 0.00000000, 0.00000000, -0.07820083, 0.00000000, 0.00000000, 0.00000000, -0.00161186, 0.00000000, 0.00000000, 0.00000000, 0.00750144, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.71578436, 2.63422766, 0.00000000, 0.00000000, 0.00000000, -1.12748328, 0.00000000, 0.00000000, 0.00000000, 0.34487092, 0.00000000, 0.00000000, 0.00000000, -0.01088044, 0.00000000, 0.00000000, 0.00000000, -0.02354446, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.36991160, 0.00000000, 0.00000000, 0.00000000, -0.99012054, -0.00000000, -0.00000000, 0.00000000, 0.25075305, 0.00000000, 0.00000000, 0.00000000, 0.02769167, 0.00000000, 0.00000000, 0.00000000, -0.01369059, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.36991160, 0.00000000, 0.00000000, -0.00000000, -0.99012054, -0.00000000, 0.00000000, 0.00000000, 0.25075305, 0.00000000, 0.00000000, 0.00000000, 0.02769167, 0.00000000, 0.00000000, -0.00000000, -0.01369059, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36991160, 0.00000000, -0.00000000, -0.00000000, -0.99012054, 0.00000000, 0.00000000, 0.00000000, 0.25075305, 0.00000000, 0.00000000, 0.00000000, 0.02769167, 0.00000000, -0.00000000, -0.00000000, -0.01369059, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.27018296, -1.12748328, 0.00000000, 0.00000000, 0.00000000, 2.73141965, 0.00000000, 0.00000000, 0.00000000, -0.90765498, 0.00000000, 0.00000000, 0.00000000, 0.03383397, 0.00000000, 0.00000000, 0.00000000, 0.04365892, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.99012054, -0.00000000, -0.00000000, 0.00000000, 2.66520736, 0.00000000, 0.00000000, 0.00000000, -0.84762446, -0.00000000, -0.00000000, 0.00000000, -0.06487788, -0.00000000, -0.00000000, 0.00000000, 0.03012524, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.99012054, -0.00000000, 0.00000000, 0.00000000, 2.66520736, 0.00000000, 0.00000000, -0.00000000, -0.84762446, -0.00000000, 0.00000000, -0.00000000, -0.06487788, -0.00000000, 0.00000000, 0.00000000, 0.03012524, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.99012054, 0.00000000, 0.00000000, 0.00000000, 2.66520736, 0.00000000, -0.00000000, -0.00000000, -0.84762446, 0.00000000, -0.00000000, -0.00000000, -0.06487788, 0.00000000, 0.00000000, 0.00000000, 0.03012524, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.07820083, 0.34487092, 0.00000000, 0.00000000, 0.00000000, -0.90765498, 0.00000000, 0.00000000, 0.00000000, 2.38219853, 0.00000000, 0.00000000, 0.00000000, -0.18811562, 0.00000000, 0.00000000, 0.00000000, -0.13962179, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.25075305, 0.00000000, 0.00000000, 0.00000000, -0.84762446, -0.00000000, -0.00000000, 0.00000000, 2.22209592, 0.00000000, 0.00000000, 0.00000000, 0.13639975, 0.00000000, 0.00000000, 0.00000000, -0.06066448, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.25075305, 0.00000000, 0.00000000, -0.00000000, -0.84762446, -0.00000000, 0.00000000, 0.00000000, 2.22209592, 0.00000000, 0.00000000, 0.00000000, 0.13639975, 0.00000000, 0.00000000, -0.00000000, -0.06066448, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25075305, 0.00000000, -0.00000000, -0.00000000, -0.84762446, 0.00000000, 0.00000000, 0.00000000, 2.22209592, 0.00000000, 0.00000000, 0.00000000, 0.13639975, 0.00000000, -0.00000000, -0.00000000, -0.06066448, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00161186, -0.01088044, 0.00000000, 0.00000000, 0.00000000, 0.03383397, 0.00000000, 0.00000000, 0.00000000, -0.18811562, 0.00000000, 0.00000000, 0.00000000, 0.37638290, 0.00000000, 0.00000000, 0.00000000, 0.27854682, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02769167, 0.00000000, 0.00000000, 0.00000000, -0.06487788, -0.00000000, -0.00000000, 0.00000000, 0.13639975, 0.00000000, 0.00000000, 0.00000000, 0.00847049, 0.00000000, 0.00000000, 0.00000000, -0.00377755, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02769167, 0.00000000, 0.00000000, -0.00000000, -0.06487788, -0.00000000, 0.00000000, 0.00000000, 0.13639975, 0.00000000, 0.00000000, 0.00000000, 0.00847049, 0.00000000, 0.00000000, -0.00000000, -0.00377755, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02769167, 0.00000000, -0.00000000, -0.00000000, -0.06487788, 0.00000000, 0.00000000, 0.00000000, 0.13639975, 0.00000000, 0.00000000, 0.00000000, 0.00847049, 0.00000000, -0.00000000, -0.00000000, -0.00377755, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00750144, -0.02354446, 0.00000000, 0.00000000, 0.00000000, 0.04365892, 0.00000000, 0.00000000, 0.00000000, -0.13962179, 0.00000000, 0.00000000, 0.00000000, 0.27854682, 0.00000000, 0.00000000, 0.00000000, 0.20632363, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.01369059, -0.00000000, -0.00000000, 0.00000000, 0.03012524, 0.00000000, 0.00000000, 0.00000000, -0.06066448, -0.00000000, -0.00000000, 0.00000000, -0.00377755, -0.00000000, -0.00000000, 0.00000000, 0.00168573, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.01369059, -0.00000000, 0.00000000, 0.00000000, 0.03012524, 0.00000000, 0.00000000, -0.00000000, -0.06066448, -0.00000000, 0.00000000, -0.00000000, -0.00377755, -0.00000000, 0.00000000, 0.00000000, 0.00168573, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01369059, 0.00000000, 0.00000000, 0.00000000, 0.03012524, 0.00000000, -0.00000000, -0.00000000, -0.06066448, 0.00000000, -0.00000000, -0.00000000, -0.00377755, 0.00000000, 0.00000000, 0.00000000, 0.00168573, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(38): { + tensor_t atom_dm{ + {2.19655286, -0.72113643, 0.00000000, 0.00000000, 0.00000000, 0.27954008, 0.00000000, 0.00000000, 0.00000000, -0.08998765, 0.00000000, 0.00000000, 0.00000000, 0.00622390, 0.00000000, 0.00000000, 0.00000000, 0.01541466, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.72113643, 2.65375885, 0.00000000, 0.00000000, 0.00000000, -1.16679865, 0.00000000, 0.00000000, 0.00000000, 0.39293632, 0.00000000, 0.00000000, 0.00000000, -0.05073792, 0.00000000, 0.00000000, 0.00000000, -0.04695767, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.38450283, 0.00000000, 0.00000000, 0.00000000, -1.02281058, -0.00000000, -0.00000000, 0.00000000, 0.27864284, 0.00000000, 0.00000000, 0.00000000, 0.02967699, 0.00000000, 0.00000000, 0.00000000, -0.01436785, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.38450283, 0.00000000, 0.00000000, -0.00000000, -1.02281058, -0.00000000, 0.00000000, 0.00000000, 0.27864284, 0.00000000, 0.00000000, 0.00000000, 0.02967699, 0.00000000, 0.00000000, -0.00000000, -0.01436785, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.38450283, 0.00000000, -0.00000000, -0.00000000, -1.02281058, 0.00000000, 0.00000000, 0.00000000, 0.27864284, 0.00000000, 0.00000000, 0.00000000, 0.02967699, 0.00000000, -0.00000000, -0.00000000, -0.01436785, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.27954008, -1.16679865, 0.00000000, 0.00000000, 0.00000000, 2.81206966, 0.00000000, 0.00000000, 0.00000000, -1.04069008, 0.00000000, 0.00000000, 0.00000000, 0.14478323, 0.00000000, 0.00000000, 0.00000000, 0.09979633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.02281058, -0.00000000, -0.00000000, 0.00000000, 2.73970371, 0.00000000, 0.00000000, 0.00000000, -0.94069544, -0.00000000, -0.00000000, 0.00000000, -0.06514686, -0.00000000, -0.00000000, 0.00000000, 0.02857399, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.02281058, -0.00000000, 0.00000000, 0.00000000, 2.73970371, 0.00000000, 0.00000000, -0.00000000, -0.94069544, -0.00000000, 0.00000000, -0.00000000, -0.06514686, -0.00000000, 0.00000000, 0.00000000, 0.02857399, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.02281058, 0.00000000, 0.00000000, 0.00000000, 2.73970371, 0.00000000, -0.00000000, -0.00000000, -0.94069544, 0.00000000, -0.00000000, -0.00000000, -0.06514686, 0.00000000, 0.00000000, 0.00000000, 0.02857399, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.08998765, 0.39293632, 0.00000000, 0.00000000, 0.00000000, -1.04069008, 0.00000000, 0.00000000, 0.00000000, 2.58414890, 0.00000000, 0.00000000, 0.00000000, -0.49564810, 0.00000000, 0.00000000, 0.00000000, -0.27074313, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.27864284, 0.00000000, 0.00000000, 0.00000000, -0.94069544, -0.00000000, -0.00000000, 0.00000000, 2.27486917, 0.00000000, 0.00000000, 0.00000000, 0.12701197, 0.00000000, 0.00000000, 0.00000000, -0.05264574, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.27864284, 0.00000000, 0.00000000, -0.00000000, -0.94069544, -0.00000000, 0.00000000, 0.00000000, 2.27486917, 0.00000000, 0.00000000, 0.00000000, 0.12701197, 0.00000000, 0.00000000, -0.00000000, -0.05264574, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.27864284, 0.00000000, -0.00000000, -0.00000000, -0.94069544, 0.00000000, 0.00000000, 0.00000000, 2.27486917, 0.00000000, 0.00000000, 0.00000000, 0.12701197, 0.00000000, -0.00000000, -0.00000000, -0.05264574, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00622390, -0.05073792, 0.00000000, 0.00000000, 0.00000000, 0.14478323, 0.00000000, 0.00000000, 0.00000000, -0.49564810, 0.00000000, 0.00000000, 0.00000000, 0.94380869, 0.00000000, 0.00000000, 0.00000000, 0.53546690, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02967699, 0.00000000, 0.00000000, 0.00000000, -0.06514686, -0.00000000, -0.00000000, 0.00000000, 0.12701197, 0.00000000, 0.00000000, 0.00000000, 0.00720196, 0.00000000, 0.00000000, 0.00000000, -0.00300036, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02967699, 0.00000000, 0.00000000, -0.00000000, -0.06514686, -0.00000000, 0.00000000, 0.00000000, 0.12701197, 0.00000000, 0.00000000, 0.00000000, 0.00720196, 0.00000000, 0.00000000, -0.00000000, -0.00300036, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02967699, 0.00000000, -0.00000000, -0.00000000, -0.06514686, 0.00000000, 0.00000000, 0.00000000, 0.12701197, 0.00000000, 0.00000000, 0.00000000, 0.00720196, 0.00000000, -0.00000000, -0.00000000, -0.00300036, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.01541466, -0.04695767, 0.00000000, 0.00000000, 0.00000000, 0.09979633, 0.00000000, 0.00000000, 0.00000000, -0.27074313, 0.00000000, 0.00000000, 0.00000000, 0.53546690, 0.00000000, 0.00000000, 0.00000000, 0.30412157, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.01436785, -0.00000000, -0.00000000, 0.00000000, 0.02857399, 0.00000000, 0.00000000, 0.00000000, -0.05264574, -0.00000000, -0.00000000, 0.00000000, -0.00300036, -0.00000000, -0.00000000, 0.00000000, 0.00125204, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.01436785, -0.00000000, 0.00000000, 0.00000000, 0.02857399, 0.00000000, 0.00000000, -0.00000000, -0.05264574, -0.00000000, 0.00000000, -0.00000000, -0.00300036, -0.00000000, 0.00000000, 0.00000000, 0.00125204, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01436785, 0.00000000, 0.00000000, 0.00000000, 0.02857399, 0.00000000, -0.00000000, -0.00000000, -0.05264574, 0.00000000, -0.00000000, -0.00000000, -0.00300036, 0.00000000, 0.00000000, 0.00000000, 0.00125204, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(39): { + tensor_t atom_dm{ + {2.19667100, -0.72278715, 0.00000000, 0.00000000, 0.00000000, 0.27935239, 0.00000000, 0.00000000, 0.00000000, -0.08777422, 0.00000000, 0.00000000, 0.00000000, 0.00417513, 0.00000000, 0.00000000, 0.00000000, 0.01747669, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.72278715, 2.66590364, 0.00000000, 0.00000000, 0.00000000, -1.18285139, 0.00000000, 0.00000000, 0.00000000, 0.38869220, 0.00000000, 0.00000000, 0.00000000, -0.03931027, 0.00000000, 0.00000000, 0.00000000, -0.05438538, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.40093808, 0.00000000, 0.00000000, 0.00000000, -1.06152948, -0.00000000, -0.00000000, 0.00000000, 0.31621337, 0.00000000, 0.00000000, 0.00000000, 0.02663294, 0.00000000, 0.00000000, 0.00000000, -0.01143922, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.40093808, 0.00000000, 0.00000000, -0.00000000, -1.06152948, -0.00000000, 0.00000000, 0.00000000, 0.31621337, 0.00000000, 0.00000000, 0.00000000, 0.02663294, 0.00000000, 0.00000000, -0.00000000, -0.01143922, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40093808, 0.00000000, -0.00000000, -0.00000000, -1.06152948, 0.00000000, 0.00000000, 0.00000000, 0.31621337, 0.00000000, 0.00000000, 0.00000000, 0.02663294, 0.00000000, -0.00000000, -0.00000000, -0.01143922, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.27935239, -1.18285139, 0.00000000, 0.00000000, 0.00000000, 2.82263995, 0.00000000, 0.00000000, 0.00000000, -1.03616957, 0.00000000, 0.00000000, 0.00000000, 0.13285210, 0.00000000, 0.00000000, 0.00000000, 0.12871967, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.06152948, -0.00000000, -0.00000000, 0.00000000, 2.83269853, 0.00000000, 0.00000000, 0.00000000, -1.05394333, -0.00000000, -0.00000000, 0.00000000, -0.05836381, -0.00000000, -0.00000000, 0.00000000, 0.02190633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.06152948, -0.00000000, 0.00000000, 0.00000000, 2.83269853, 0.00000000, 0.00000000, -0.00000000, -1.05394333, -0.00000000, 0.00000000, -0.00000000, -0.05836381, -0.00000000, 0.00000000, 0.00000000, 0.02190633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.06152948, 0.00000000, 0.00000000, 0.00000000, 2.83269853, 0.00000000, -0.00000000, -0.00000000, -1.05394333, 0.00000000, -0.00000000, -0.00000000, -0.05836381, 0.00000000, 0.00000000, 0.00000000, 0.02190633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.08777422, 0.38869220, 0.00000000, 0.00000000, 0.00000000, -1.03616957, 0.00000000, 0.00000000, 0.00000000, 2.53731556, 0.00000000, 0.00000000, 0.00000000, -0.42109468, 0.00000000, 0.00000000, 0.00000000, -0.27327023, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.31621337, 0.00000000, 0.00000000, 0.00000000, -1.05394333, -0.00000000, -0.00000000, 0.00000000, 2.34038256, 0.00000000, 0.00000000, 0.00000000, 0.13068886, 0.00000000, 0.00000000, 0.00000000, -0.05037459, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.31621337, 0.00000000, 0.00000000, -0.00000000, -1.05394333, -0.00000000, 0.00000000, 0.00000000, 2.34038256, 0.00000000, 0.00000000, 0.00000000, 0.13068886, 0.00000000, 0.00000000, -0.00000000, -0.05037459, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31621337, 0.00000000, -0.00000000, -0.00000000, -1.05394333, 0.00000000, 0.00000000, 0.00000000, 2.34038256, 0.00000000, 0.00000000, 0.00000000, 0.13068886, 0.00000000, -0.00000000, -0.00000000, -0.05037459, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00417513, -0.03931027, 0.00000000, 0.00000000, 0.00000000, 0.13285210, 0.00000000, 0.00000000, 0.00000000, -0.42109468, 0.00000000, 0.00000000, 0.00000000, 0.86432908, 0.00000000, 0.00000000, 0.00000000, 0.54782278, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02663294, 0.00000000, 0.00000000, 0.00000000, -0.05836381, -0.00000000, -0.00000000, 0.00000000, 0.13068886, 0.00000000, 0.00000000, 0.00000000, 0.00733988, 0.00000000, 0.00000000, 0.00000000, -0.00283574, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02663294, 0.00000000, 0.00000000, -0.00000000, -0.05836381, -0.00000000, 0.00000000, 0.00000000, 0.13068886, 0.00000000, 0.00000000, 0.00000000, 0.00733988, 0.00000000, 0.00000000, -0.00000000, -0.00283574, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.01143922, -0.00000000, -0.00000000, 0.00000000, 0.02190633, 0.00000000, 0.00000000, 0.00000000, -0.05037459, -0.00000000, -0.00000000, 0.00000000, -0.00283574, -0.00000000, -0.00000000, 0.00000000, 0.00109671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.01143922, -0.00000000, 0.00000000, 0.00000000, 0.02190633, 0.00000000, 0.00000000, -0.00000000, -0.05037459, -0.00000000, 0.00000000, -0.00000000, -0.00283574, -0.00000000, 0.00000000, 0.00000000, 0.00109671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01143922, 0.00000000, 0.00000000, 0.00000000, 0.02190633, 0.00000000, -0.00000000, -0.00000000, -0.05037459, 0.00000000, -0.00000000, -0.00000000, -0.00283574, 0.00000000, 0.00000000, 0.00000000, 0.00109671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.91749693, 0.00000000, 0.00000000, -0.95874847, 0.00000000, -0.95874847, 0.12211606, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.17696128, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.19058980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25441047, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.17696128, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.19058980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25441047, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02949355, -0.00000000, -0.00000000, -0.05898709, -0.00000000, 0.02949355, -0.03176497, 0.00000000, 0.00000000, 0.06352993, 0.00000000, -0.03176497, -0.04240174, 0.00000000, 0.00000000, 0.08480349, 0.00000000, -0.04240174}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.17696128, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.19058980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25441047, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02949355, -0.00000000, -0.00000000, 0.02949355, -0.00000000, -0.05898709, -0.03176497, 0.00000000, 0.00000000, -0.03176497, 0.00000000, 0.06352993, -0.04240174, 0.00000000, 0.00000000, -0.04240174, 0.00000000, 0.08480349}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(40): { + tensor_t atom_dm{ + {2.19767206, -0.72669668, 0.00000000, 0.00000000, 0.00000000, 0.28523523, 0.00000000, 0.00000000, 0.00000000, -0.09189936, 0.00000000, 0.00000000, 0.00000000, 0.00530870, 0.00000000, 0.00000000, 0.00000000, 0.01746303, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.72669668, 2.68166062, 0.00000000, 0.00000000, 0.00000000, -1.20981962, 0.00000000, 0.00000000, 0.00000000, 0.41058050, 0.00000000, 0.00000000, 0.00000000, -0.04453105, 0.00000000, 0.00000000, 0.00000000, -0.05374959, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.41259589, 0.00000000, 0.00000000, 0.00000000, -1.08777848, -0.00000000, -0.00000000, 0.00000000, 0.33762796, 0.00000000, 0.00000000, 0.00000000, 0.02628120, 0.00000000, 0.00000000, 0.00000000, -0.01135033, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.41259589, 0.00000000, 0.00000000, -0.00000000, -1.08777848, -0.00000000, 0.00000000, 0.00000000, 0.33762796, 0.00000000, 0.00000000, 0.00000000, 0.02628120, 0.00000000, 0.00000000, -0.00000000, -0.01135033, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.41259589, 0.00000000, -0.00000000, -0.00000000, -1.08777848, 0.00000000, 0.00000000, 0.00000000, 0.33762796, 0.00000000, 0.00000000, 0.00000000, 0.02628120, 0.00000000, -0.00000000, -0.00000000, -0.01135033, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.28523523, -1.20981962, 0.00000000, 0.00000000, 0.00000000, 2.86313830, 0.00000000, 0.00000000, 0.00000000, -1.07938626, 0.00000000, 0.00000000, 0.00000000, 0.14806779, 0.00000000, 0.00000000, 0.00000000, 0.12758004, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.08777848, -0.00000000, -0.00000000, 0.00000000, 2.89344362, 0.00000000, 0.00000000, 0.00000000, -1.12397283, -0.00000000, -0.00000000, 0.00000000, -0.05810539, -0.00000000, -0.00000000, 0.00000000, 0.02213423, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.08777848, -0.00000000, 0.00000000, 0.00000000, 2.89344362, 0.00000000, 0.00000000, -0.00000000, -1.12397283, -0.00000000, 0.00000000, -0.00000000, -0.05810539, -0.00000000, 0.00000000, 0.00000000, 0.02213423, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.08777848, 0.00000000, 0.00000000, 0.00000000, 2.89344362, 0.00000000, -0.00000000, -0.00000000, -1.12397283, 0.00000000, -0.00000000, -0.00000000, -0.05810539, 0.00000000, 0.00000000, 0.00000000, 0.02213423, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.09189936, 0.41058050, 0.00000000, 0.00000000, 0.00000000, -1.07938626, 0.00000000, 0.00000000, 0.00000000, 2.56011478, 0.00000000, 0.00000000, 0.00000000, -0.43559154, 0.00000000, 0.00000000, 0.00000000, -0.25801497, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.33762796, 0.00000000, 0.00000000, 0.00000000, -1.12397283, -0.00000000, -0.00000000, 0.00000000, 2.38908033, 0.00000000, 0.00000000, 0.00000000, 0.12863787, 0.00000000, 0.00000000, 0.00000000, -0.05082012, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.33762796, 0.00000000, 0.00000000, -0.00000000, -1.12397283, -0.00000000, 0.00000000, 0.00000000, 2.38908033, 0.00000000, 0.00000000, 0.00000000, 0.12863787, 0.00000000, 0.00000000, -0.00000000, -0.05082012, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33762796, 0.00000000, -0.00000000, -0.00000000, -1.12397283, 0.00000000, 0.00000000, 0.00000000, 2.38908033, 0.00000000, 0.00000000, 0.00000000, 0.12863787, 0.00000000, -0.00000000, -0.00000000, -0.05082012, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00530870, -0.04453105, 0.00000000, 0.00000000, 0.00000000, 0.14806779, 0.00000000, 0.00000000, 0.00000000, -0.43559154, 0.00000000, 0.00000000, 0.00000000, 0.94535502, 0.00000000, 0.00000000, 0.00000000, 0.53086794, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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-0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.40483277, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.35725316, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.25380042, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.40483277, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.35725316, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04230007, -0.00000000, -0.00000000, -0.08460014, -0.00000000, 0.04230007, -0.06747213, 0.00000000, 0.00000000, 0.13494426, 0.00000000, -0.06747213, -0.05954219, 0.00000000, 0.00000000, 0.11908439, 0.00000000, -0.05954219}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.25380042, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40483277, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.35725316, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04230007, -0.00000000, -0.00000000, 0.04230007, -0.00000000, -0.08460014, -0.06747213, 0.00000000, 0.00000000, -0.06747213, 0.00000000, 0.13494426, -0.05954219, 0.00000000, 0.00000000, -0.05954219, 0.00000000, 0.11908439}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(41): { + tensor_t atom_dm{ + {2.19981685, -0.73248253, 0.00000000, 0.00000000, 0.00000000, 0.29173683, 0.00000000, 0.00000000, 0.00000000, -0.09598439, 0.00000000, 0.00000000, 0.00000000, 0.00583243, 0.00000000, 0.00000000, 0.00000000, 0.01778849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.73248253, 2.69544915, 0.00000000, 0.00000000, 0.00000000, -1.23321024, 0.00000000, 0.00000000, 0.00000000, 0.42657765, 0.00000000, 0.00000000, 0.00000000, -0.04661374, 0.00000000, 0.00000000, 0.00000000, -0.05506730, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.42452018, 0.00000000, 0.00000000, 0.00000000, -1.11370242, -0.00000000, -0.00000000, 0.00000000, 0.35724878, 0.00000000, 0.00000000, 0.00000000, 0.02555669, 0.00000000, 0.00000000, 0.00000000, -0.01078304, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.42452018, 0.00000000, 0.00000000, -0.00000000, -1.11370242, -0.00000000, 0.00000000, 0.00000000, 0.35724878, 0.00000000, 0.00000000, 0.00000000, 0.02555669, 0.00000000, 0.00000000, -0.00000000, -0.01078304, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.42452018, 0.00000000, -0.00000000, -0.00000000, -1.11370242, 0.00000000, 0.00000000, 0.00000000, 0.35724878, 0.00000000, 0.00000000, 0.00000000, 0.02555669, 0.00000000, -0.00000000, -0.00000000, -0.01078304, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.29173683, -1.23321024, 0.00000000, 0.00000000, 0.00000000, 2.90507120, 0.00000000, 0.00000000, 0.00000000, -1.12636928, 0.00000000, 0.00000000, 0.00000000, 0.15370488, 0.00000000, 0.00000000, 0.00000000, 0.13156703, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.11370242, -0.00000000, -0.00000000, 0.00000000, 2.95067146, 0.00000000, 0.00000000, 0.00000000, -1.18693065, -0.00000000, -0.00000000, 0.00000000, -0.05631135, -0.00000000, -0.00000000, 0.00000000, 0.02090449, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.11370242, -0.00000000, 0.00000000, 0.00000000, 2.95067146, 0.00000000, 0.00000000, -0.00000000, -1.18693065, -0.00000000, 0.00000000, -0.00000000, -0.05631135, -0.00000000, 0.00000000, 0.00000000, 0.02090449, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.11370242, 0.00000000, 0.00000000, 0.00000000, 2.95067146, 0.00000000, -0.00000000, -0.00000000, -1.18693065, 0.00000000, -0.00000000, -0.00000000, -0.05631135, 0.00000000, 0.00000000, 0.00000000, 0.02090449, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.09598439, 0.42657765, 0.00000000, 0.00000000, 0.00000000, -1.12636928, 0.00000000, 0.00000000, 0.00000000, 2.59321580, 0.00000000, 0.00000000, 0.00000000, -0.44150023, 0.00000000, 0.00000000, 0.00000000, -0.26583014, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.35724878, 0.00000000, 0.00000000, 0.00000000, -1.18693065, -0.00000000, -0.00000000, 0.00000000, 2.43362075, 0.00000000, 0.00000000, 0.00000000, 0.12312702, 0.00000000, 0.00000000, 0.00000000, -0.04781224, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.35724878, 0.00000000, 0.00000000, -0.00000000, -1.18693065, -0.00000000, 0.00000000, 0.00000000, 2.43362075, 0.00000000, 0.00000000, 0.00000000, 0.12312702, 0.00000000, 0.00000000, -0.00000000, -0.04781224, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.35724878, 0.00000000, -0.00000000, -0.00000000, -1.18693065, 0.00000000, 0.00000000, 0.00000000, 2.43362075, 0.00000000, 0.00000000, 0.00000000, 0.12312702, 0.00000000, -0.00000000, -0.00000000, -0.04781224, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00583243, -0.04661374, 0.00000000, 0.00000000, 0.00000000, 0.15370488, 0.00000000, 0.00000000, 0.00000000, -0.44150023, 0.00000000, 0.00000000, 0.00000000, 0.95399309, 0.00000000, 0.00000000, 0.00000000, 0.53327070, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02555669, 0.00000000, 0.00000000, 0.00000000, -0.05631135, -0.00000000, -0.00000000, 0.00000000, 0.12312702, 0.00000000, 0.00000000, 0.00000000, 0.00627558, 0.00000000, 0.00000000, 0.00000000, -0.00244399, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02555669, 0.00000000, 0.00000000, -0.00000000, -0.05631135, -0.00000000, 0.00000000, 0.00000000, 0.12312702, 0.00000000, 0.00000000, 0.00000000, 0.00627558, 0.00000000, 0.00000000, -0.00000000, -0.00244399, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02555669, 0.00000000, -0.00000000, 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0.00000000, -0.00000000, -0.00000000, -0.00244399, 0.00000000, 0.00000000, 0.00000000, 0.00095295, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95734075, 0.00000000, 0.00000000, -0.97867038, 0.00000000, -0.97867038, 0.02914163, 0.00000000, 0.00000000, -0.01457081, 0.00000000, -0.01457081, -0.10561377, -0.00000000, -0.00000000, 0.05280688, -0.00000000, 0.05280688}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.30461363, 0.00000000, -0.15230682, -0.09818744, 0.00000000, 0.00000000, 0.19637487, 0.00000000, -0.09818744}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.08742488, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.91384089, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.58912462, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.01457081, 0.00000000, 0.00000000, -0.01457081, 0.00000000, 0.02914163, -0.15230682, 0.00000000, 0.00000000, -0.15230682, 0.00000000, 0.30461363, 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0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.31684131, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.58912462, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40354317, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.05280688, -0.00000000, -0.00000000, -0.10561377, -0.00000000, 0.05280688, -0.09818744, 0.00000000, 0.00000000, 0.19637487, 0.00000000, -0.09818744, -0.06725719, 0.00000000, 0.00000000, 0.13451439, 0.00000000, -0.06725719}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.31684131, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.58912462, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40354317, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.05280688, -0.00000000, -0.00000000, 0.05280688, -0.00000000, -0.10561377, -0.09818744, 0.00000000, 0.00000000, -0.09818744, 0.00000000, 0.19637487, -0.06725719, 0.00000000, 0.00000000, -0.06725719, 0.00000000, 0.13451439}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(42): { + tensor_t atom_dm{ + {2.20117103, -0.73683363, 0.00000000, 0.00000000, 0.00000000, 0.29732245, 0.00000000, 0.00000000, 0.00000000, -0.09937965, 0.00000000, 0.00000000, 0.00000000, 0.00658044, 0.00000000, 0.00000000, 0.00000000, 0.01746339, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.73683363, 2.70964019, 0.00000000, 0.00000000, 0.00000000, -1.25685993, 0.00000000, 0.00000000, 0.00000000, 0.44316014, 0.00000000, 0.00000000, 0.00000000, -0.04938588, 0.00000000, 0.00000000, 0.00000000, -0.05466770, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.43531861, 0.00000000, 0.00000000, 0.00000000, -1.13711643, -0.00000000, -0.00000000, 0.00000000, 0.37495860, 0.00000000, 0.00000000, 0.00000000, 0.02430200, 0.00000000, 0.00000000, 0.00000000, -0.01001096, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.43531861, 0.00000000, 0.00000000, -0.00000000, -1.13711643, -0.00000000, 0.00000000, 0.00000000, 0.37495860, 0.00000000, 0.00000000, 0.00000000, 0.02430200, 0.00000000, 0.00000000, -0.00000000, -0.01001096, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 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0.00000000, 3.00226597, 0.00000000, -0.00000000, -0.00000000, -1.24281870, 0.00000000, -0.00000000, -0.00000000, -0.05355037, 0.00000000, 0.00000000, 0.00000000, 0.01941724, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.09937965, 0.44316014, 0.00000000, 0.00000000, 0.00000000, -1.16248863, 0.00000000, 0.00000000, 0.00000000, 2.61313577, 0.00000000, 0.00000000, 0.00000000, -0.44192274, 0.00000000, 0.00000000, 0.00000000, -0.26442817, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.37495860, 0.00000000, 0.00000000, 0.00000000, -1.24281870, -0.00000000, -0.00000000, 0.00000000, 2.47481717, 0.00000000, 0.00000000, 0.00000000, 0.11686908, 0.00000000, 0.00000000, 0.00000000, -0.04472135, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.37495860, 0.00000000, 0.00000000, -0.00000000, -1.24281870, -0.00000000, 0.00000000, 0.00000000, 2.47481717, 0.00000000, 0.00000000, 0.00000000, 0.11686908, 0.00000000, 0.00000000, -0.00000000, -0.04472135, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.37495860, 0.00000000, -0.00000000, -0.00000000, -1.24281870, 0.00000000, 0.00000000, 0.00000000, 2.47481717, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.39294937, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.77907922, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.49855704, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.06549156, -0.00000000, -0.00000000, -0.13098312, -0.00000000, 0.06549156, -0.12984654, 0.00000000, 0.00000000, 0.25969307, 0.00000000, -0.12984654, -0.08309284, 0.00000000, 0.00000000, 0.16618568, 0.00000000, -0.08309284}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.39294937, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.77907922, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.49855704, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.06549156, -0.00000000, -0.00000000, 0.06549156, -0.00000000, -0.13098312, -0.12984654, 0.00000000, 0.00000000, -0.12984654, 0.00000000, 0.25969307, -0.08309284, 0.00000000, 0.00000000, -0.08309284, 0.00000000, 0.16618568}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(43): { + tensor_t atom_dm{ + {2.20294742, -0.74191970, 0.00000000, 0.00000000, 0.00000000, 0.30455793, 0.00000000, 0.00000000, 0.00000000, -0.10228576, 0.00000000, 0.00000000, 0.00000000, 0.00710024, 0.00000000, 0.00000000, 0.00000000, 0.01698754, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.74191970, 2.72260233, 0.00000000, 0.00000000, 0.00000000, -1.27750670, 0.00000000, 0.00000000, 0.00000000, 0.45043618, 0.00000000, 0.00000000, 0.00000000, -0.05134998, 0.00000000, 0.00000000, 0.00000000, -0.05398529, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.36585453, 0.00000000, 0.00000000, 0.00000000, -1.02787836, -0.00000000, -0.00000000, 0.00000000, 0.32705483, 0.00000000, 0.00000000, 0.00000000, 0.02565853, 0.00000000, 0.00000000, 0.00000000, -0.01105395, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.36585453, 0.00000000, 0.00000000, -0.00000000, -1.02787836, -0.00000000, 0.00000000, 0.00000000, 0.32705483, 0.00000000, 0.00000000, 0.00000000, 0.02565853, 0.00000000, 0.00000000, -0.00000000, -0.01105395, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36585453, 0.00000000, -0.00000000, -0.00000000, -1.02787836, 0.00000000, 0.00000000, 0.00000000, 0.32705483, 0.00000000, 0.00000000, 0.00000000, 0.02565853, 0.00000000, -0.00000000, -0.00000000, -0.01105395, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.30455793, -1.27750670, 0.00000000, 0.00000000, 0.00000000, 2.97226296, 0.00000000, 0.00000000, 0.00000000, -1.19079384, 0.00000000, 0.00000000, 0.00000000, 0.15666365, 0.00000000, 0.00000000, 0.00000000, 0.12664761, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.02787836, -0.00000000, -0.00000000, 0.00000000, 2.93142586, 0.00000000, 0.00000000, 0.00000000, -1.22878878, -0.00000000, -0.00000000, 0.00000000, -0.06316226, -0.00000000, -0.00000000, 0.00000000, 0.02481948, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.02787836, -0.00000000, 0.00000000, 0.00000000, 2.93142586, 0.00000000, 0.00000000, -0.00000000, -1.22878878, -0.00000000, 0.00000000, -0.00000000, -0.06316226, -0.00000000, 0.00000000, 0.00000000, 0.02481948, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.02787836, 0.00000000, 0.00000000, 0.00000000, 2.93142586, 0.00000000, -0.00000000, -0.00000000, -1.22878878, 0.00000000, -0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02565853, 0.00000000, 0.00000000, -0.00000000, -0.06316226, -0.00000000, 0.00000000, 0.00000000, 0.11175683, 0.00000000, 0.00000000, 0.00000000, 0.00509126, 0.00000000, 0.00000000, -0.00000000, -0.00195648, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02565853, 0.00000000, -0.00000000, -0.00000000, -0.06316226, 0.00000000, 0.00000000, 0.00000000, 0.11175683, 0.00000000, 0.00000000, 0.00000000, 0.00509126, 0.00000000, -0.00000000, -0.00000000, -0.00195648, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.01698754, -0.05398529, 0.00000000, 0.00000000, 0.00000000, 0.12664761, 0.00000000, 0.00000000, 0.00000000, -0.26399904, 0.00000000, 0.00000000, 0.00000000, 0.52464458, 0.00000000, 0.00000000, 0.00000000, 0.27055363, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.01105395, -0.00000000, -0.00000000, 0.00000000, 0.02481948, 0.00000000, 0.00000000, 0.00000000, -0.04281271, -0.00000000, -0.00000000, 0.00000000, -0.00195648, -0.00000000, -0.00000000, 0.00000000, 0.00075249, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.01105395, -0.00000000, 0.00000000, 0.00000000, 0.02481948, 0.00000000, 0.00000000, -0.00000000, -0.04281271, -0.00000000, 0.00000000, -0.00000000, -0.00195648, -0.00000000, 0.00000000, 0.00000000, 0.00075249, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01105395, 0.00000000, 0.00000000, 0.00000000, 0.02481948, 0.00000000, -0.00000000, -0.00000000, -0.04281271, 0.00000000, -0.00000000, -0.00000000, -0.00195648, 0.00000000, 0.00000000, 0.00000000, 0.00075249, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.48398725, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.97341823, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61137897, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.08066454, -0.00000000, -0.00000000, 0.08066454, -0.00000000, -0.16132908, -0.16223637, 0.00000000, 0.00000000, -0.16223637, 0.00000000, 0.32447274, -0.10189650, 0.00000000, 0.00000000, -0.10189650, 0.00000000, 0.20379299}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(44): { + tensor_t atom_dm{ + {2.20416250, -0.74580145, 0.00000000, 0.00000000, 0.00000000, 0.30970224, 0.00000000, 0.00000000, 0.00000000, -0.10527547, 0.00000000, 0.00000000, 0.00000000, 0.00716436, 0.00000000, 0.00000000, 0.00000000, 0.01723821, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.74580145, 2.73503838, 0.00000000, 0.00000000, 0.00000000, -1.29846931, 0.00000000, 0.00000000, 0.00000000, 0.46305562, 0.00000000, 0.00000000, 0.00000000, -0.05150971, 0.00000000, 0.00000000, 0.00000000, -0.05499217, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.37489866, 0.00000000, 0.00000000, 0.00000000, -1.04715519, -0.00000000, -0.00000000, 0.00000000, 0.33960015, 0.00000000, 0.00000000, 0.00000000, 0.02528604, 0.00000000, 0.00000000, 0.00000000, -0.01087067, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.37489866, 0.00000000, 0.00000000, -0.00000000, -1.04715519, -0.00000000, 0.00000000, 0.00000000, 0.33960015, 0.00000000, 0.00000000, 0.00000000, 0.02528604, 0.00000000, 0.00000000, -0.00000000, -0.01087067, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.37489866, 0.00000000, -0.00000000, -0.00000000, -1.04715519, 0.00000000, 0.00000000, 0.00000000, 0.33960015, 0.00000000, 0.00000000, 0.00000000, 0.02528604, 0.00000000, -0.00000000, -0.00000000, -0.01087067, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.30970224, -1.29846931, 0.00000000, 0.00000000, 0.00000000, 3.00658637, 0.00000000, 0.00000000, 0.00000000, -1.22405121, 0.00000000, 0.00000000, 0.00000000, 0.15720019, 0.00000000, 0.00000000, 0.00000000, 0.13000238, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.04715519, -0.00000000, -0.00000000, 0.00000000, 2.97155365, 0.00000000, 0.00000000, 0.00000000, -1.27034971, -0.00000000, -0.00000000, 0.00000000, -0.06210920, -0.00000000, -0.00000000, 0.00000000, 0.02443007, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.04715519, -0.00000000, 0.00000000, 0.00000000, 2.97155365, 0.00000000, 0.00000000, -0.00000000, -1.27034971, -0.00000000, 0.00000000, -0.00000000, -0.06210920, -0.00000000, 0.00000000, 0.00000000, 0.02443007, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.04715519, 0.00000000, 0.00000000, 0.00000000, 2.97155365, 0.00000000, -0.00000000, -0.00000000, -1.27034971, 0.00000000, -0.00000000, -0.00000000, -0.06210920, 0.00000000, 0.00000000, 0.00000000, 0.02443007, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.10527547, 0.46305562, 0.00000000, 0.00000000, 0.00000000, -1.22405121, 0.00000000, 0.00000000, 0.00000000, 2.65731758, 0.00000000, 0.00000000, 0.00000000, -0.45265210, 0.00000000, 0.00000000, 0.00000000, -0.26807666, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.33960015, 0.00000000, 0.00000000, 0.00000000, -1.27034971, -0.00000000, -0.00000000, 0.00000000, 2.51228075, 0.00000000, 0.00000000, 0.00000000, 0.10907649, 0.00000000, 0.00000000, 0.00000000, -0.04202063, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.33960015, 0.00000000, 0.00000000, -0.00000000, -1.27034971, -0.00000000, 0.00000000, 0.00000000, 2.51228075, 0.00000000, 0.00000000, 0.00000000, 0.10907649, 0.00000000, 0.00000000, -0.00000000, -0.04202063, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33960015, 0.00000000, -0.00000000, -0.00000000, -1.27034971, 0.00000000, 0.00000000, 0.00000000, 2.51228075, 0.00000000, 0.00000000, 0.00000000, 0.10907649, 0.00000000, -0.00000000, -0.00000000, -0.04202063, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00716436, -0.05150971, 0.00000000, 0.00000000, 0.00000000, 0.15720019, 0.00000000, 0.00000000, 0.00000000, -0.45265210, 0.00000000, 0.00000000, 0.00000000, 1.00699858, 0.00000000, 0.00000000, 0.00000000, 0.52836265, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02528604, 0.00000000, 0.00000000, 0.00000000, -0.06210920, -0.00000000, -0.00000000, 0.00000000, 0.10907649, 0.00000000, 0.00000000, 0.00000000, 0.00478800, 0.00000000, 0.00000000, 0.00000000, -0.00184976, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02528604, 0.00000000, 0.00000000, -0.00000000, -0.06210920, -0.00000000, 0.00000000, 0.00000000, 0.10907649, 0.00000000, 0.00000000, 0.00000000, 0.00478800, 0.00000000, 0.00000000, -0.00000000, -0.00184976, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02528604, 0.00000000, -0.00000000, -0.00000000, -0.06210920, 0.00000000, 0.00000000, 0.00000000, 0.10907649, 0.00000000, 0.00000000, 0.00000000, 0.00478800, 0.00000000, -0.00000000, -0.00000000, -0.00184976, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.01723821, -0.05499217, 0.00000000, 0.00000000, 0.00000000, 0.13000238, 0.00000000, 0.00000000, 0.00000000, -0.26807666, 0.00000000, 0.00000000, 0.00000000, 0.52836265, 0.00000000, 0.00000000, 0.00000000, 0.27810698, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.01087067, -0.00000000, -0.00000000, 0.00000000, 0.02443007, 0.00000000, 0.00000000, 0.00000000, -0.04202063, -0.00000000, -0.00000000, 0.00000000, -0.00184976, -0.00000000, -0.00000000, 0.00000000, 0.00071517, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + 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-0.00000000, -0.56527085, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.16331459, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.69392224, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09421181, -0.00000000, -0.00000000, 0.09421181, -0.00000000, -0.18842362, -0.19388577, 0.00000000, 0.00000000, -0.19388577, 0.00000000, 0.38777153, -0.11565371, 0.00000000, 0.00000000, -0.11565371, 0.00000000, 0.23130741}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(45): { + tensor_t atom_dm{ + {2.20563868, -0.75003823, 0.00000000, 0.00000000, 0.00000000, 0.31489120, 0.00000000, 0.00000000, 0.00000000, -0.10826086, 0.00000000, 0.00000000, 0.00000000, 0.00710844, 0.00000000, 0.00000000, 0.00000000, 0.01745936, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.75003823, 2.74650865, 0.00000000, 0.00000000, 0.00000000, -1.31790387, 0.00000000, 0.00000000, 0.00000000, 0.47446728, 0.00000000, 0.00000000, 0.00000000, -0.05126029, 0.00000000, 0.00000000, 0.00000000, -0.05623422, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.38128372, 0.00000000, 0.00000000, 0.00000000, -1.06152719, -0.00000000, -0.00000000, 0.00000000, 0.34967306, 0.00000000, 0.00000000, 0.00000000, 0.02489650, 0.00000000, 0.00000000, 0.00000000, -0.01063849, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.38128372, 0.00000000, 0.00000000, -0.00000000, -1.06152719, -0.00000000, 0.00000000, 0.00000000, 0.34967306, 0.00000000, 0.00000000, 0.00000000, 0.02489650, 0.00000000, 0.00000000, -0.00000000, -0.01063849, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.38128372, 0.00000000, -0.00000000, -0.00000000, -1.06152719, 0.00000000, 0.00000000, 0.00000000, 0.34967306, 0.00000000, 0.00000000, 0.00000000, 0.02489650, 0.00000000, -0.00000000, -0.00000000, -0.01063849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.31489120, -1.31790387, 0.00000000, 0.00000000, 0.00000000, 3.04081577, 0.00000000, 0.00000000, 0.00000000, -1.25801971, 0.00000000, 0.00000000, 0.00000000, 0.15499991, 0.00000000, 0.00000000, 0.00000000, 0.13333240, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.06152719, -0.00000000, -0.00000000, 0.00000000, 3.00482455, 0.00000000, 0.00000000, 0.00000000, -1.30562032, -0.00000000, -0.00000000, 0.00000000, -0.06130374, -0.00000000, -0.00000000, 0.00000000, 0.02404841, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.06152719, -0.00000000, 0.00000000, 0.00000000, 3.00482455, 0.00000000, 0.00000000, -0.00000000, -1.30562032, -0.00000000, 0.00000000, -0.00000000, -0.06130374, -0.00000000, 0.00000000, 0.00000000, 0.02404841, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.06152719, 0.00000000, 0.00000000, 0.00000000, 3.00482455, 0.00000000, -0.00000000, -0.00000000, -1.30562032, 0.00000000, -0.00000000, -0.00000000, -0.06130374, 0.00000000, 0.00000000, 0.00000000, 0.02404841, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.10826086, 0.47446728, 0.00000000, 0.00000000, 0.00000000, -1.25801971, 0.00000000, 0.00000000, 0.00000000, 2.67814817, 0.00000000, 0.00000000, 0.00000000, -0.44444462, 0.00000000, 0.00000000, 0.00000000, -0.27681848, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.34967306, 0.00000000, 0.00000000, 0.00000000, -1.30562032, -0.00000000, -0.00000000, 0.00000000, 2.53838902, 0.00000000, 0.00000000, 0.00000000, 0.10743860, 0.00000000, 0.00000000, 0.00000000, -0.04147470, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.34967306, 0.00000000, 0.00000000, -0.00000000, -1.30562032, -0.00000000, 0.00000000, 0.00000000, 2.53838902, 0.00000000, 0.00000000, 0.00000000, 0.10743860, 0.00000000, 0.00000000, -0.00000000, -0.04147470, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34967306, 0.00000000, -0.00000000, -0.00000000, -1.30562032, 0.00000000, 0.00000000, 0.00000000, 2.53838902, 0.00000000, 0.00000000, 0.00000000, 0.10743860, 0.00000000, -0.00000000, -0.00000000, -0.04147470, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00710844, -0.05126029, 0.00000000, 0.00000000, 0.00000000, 0.15499991, 0.00000000, 0.00000000, 0.00000000, -0.44444462, 0.00000000, 0.00000000, 0.00000000, 0.98317375, 0.00000000, 0.00000000, 0.00000000, 0.53591204, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02489650, 0.00000000, 0.00000000, 0.00000000, -0.06130374, -0.00000000, -0.00000000, 0.00000000, 0.10743860, 0.00000000, 0.00000000, 0.00000000, 0.00459356, 0.00000000, 0.00000000, 0.00000000, -0.00177770, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02489650, 0.00000000, 0.00000000, -0.00000000, -0.06130374, -0.00000000, 0.00000000, 0.00000000, 0.10743860, 0.00000000, 0.00000000, 0.00000000, 0.00459356, 0.00000000, 0.00000000, -0.00000000, -0.00177770, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02489650, 0.00000000, -0.00000000, -0.00000000, -0.06130374, 0.00000000, 0.00000000, 0.00000000, 0.10743860, 0.00000000, 0.00000000, 0.00000000, 0.00459356, 0.00000000, -0.00000000, -0.00000000, -0.00177770, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.01745936, -0.05623422, 0.00000000, 0.00000000, 0.00000000, 0.13333240, 0.00000000, 0.00000000, 0.00000000, -0.27681848, 0.00000000, 0.00000000, 0.00000000, 0.53591204, 0.00000000, 0.00000000, 0.00000000, 0.29307232, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.01063849, -0.00000000, -0.00000000, 0.00000000, 0.02404841, 0.00000000, 0.00000000, 0.00000000, -0.04147470, -0.00000000, -0.00000000, 0.00000000, -0.00177770, -0.00000000, -0.00000000, 0.00000000, 0.00068842, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.01063849, -0.00000000, 0.00000000, 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0.10858654, -0.00000000, 0.10858654, 0.45122749, 0.00000000, 0.00000000, -0.22561375, 0.00000000, -0.22561375, 0.26068967, 0.00000000, 0.00000000, -0.13034484, 0.00000000, -0.13034484}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.65151924, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 1.35368247, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.78206901, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.65151924, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.35368247, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.78206901, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.10858654, -0.00000000, -0.00000000, -0.21717308, -0.00000000, 0.10858654, -0.22561375, 0.00000000, 0.00000000, 0.45122749, 0.00000000, -0.22561375, -0.13034484, 0.00000000, 0.00000000, 0.26068967, 0.00000000, -0.13034484}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.65151924, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.35368247, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.78206901, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.10858654, -0.00000000, -0.00000000, 0.10858654, -0.00000000, -0.21717308, -0.22561375, 0.00000000, 0.00000000, -0.22561375, 0.00000000, 0.45122749, -0.13034484, 0.00000000, 0.00000000, -0.13034484, 0.00000000, 0.26068967}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(46): { + tensor_t atom_dm{ + {2.20646534, -0.75311731, 0.00000000, 0.00000000, 0.00000000, 0.31946854, 0.00000000, 0.00000000, 0.00000000, -0.11091057, 0.00000000, 0.00000000, 0.00000000, 0.00667817, 0.00000000, 0.00000000, 0.00000000, 0.01838276, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.75311731, 2.75816996, 0.00000000, 0.00000000, 0.00000000, -1.33767913, 0.00000000, 0.00000000, 0.00000000, 0.48584975, 0.00000000, 0.00000000, 0.00000000, -0.04847686, 0.00000000, 0.00000000, 0.00000000, -0.05827756, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.39056850, 0.00000000, 0.00000000, 0.00000000, -1.08099652, -0.00000000, -0.00000000, 0.00000000, 0.36159087, 0.00000000, 0.00000000, 0.00000000, 0.02450796, 0.00000000, 0.00000000, 0.00000000, -0.01060255, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.39056850, 0.00000000, 0.00000000, -0.00000000, -1.08099652, -0.00000000, 0.00000000, 0.00000000, 0.36159087, 0.00000000, 0.00000000, 0.00000000, 0.02450796, 0.00000000, 0.00000000, -0.00000000, -0.01060255, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.39056850, 0.00000000, -0.00000000, -0.00000000, -1.08099652, 0.00000000, 0.00000000, 0.00000000, 0.36159087, 0.00000000, 0.00000000, 0.00000000, 0.02450796, 0.00000000, -0.00000000, -0.00000000, -0.01060255, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.31946854, -1.33767913, 0.00000000, 0.00000000, 0.00000000, 3.07263403, 0.00000000, 0.00000000, 0.00000000, -1.28571859, 0.00000000, 0.00000000, 0.00000000, 0.15576596, 0.00000000, 0.00000000, 0.00000000, 0.14354408, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.08099652, -0.00000000, -0.00000000, 0.00000000, 3.04495052, 0.00000000, 0.00000000, 0.00000000, -1.34589971, -0.00000000, -0.00000000, 0.00000000, -0.05970749, -0.00000000, -0.00000000, 0.00000000, 0.02369382, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.08099652, -0.00000000, 0.00000000, 0.00000000, 3.04495052, 0.00000000, 0.00000000, -0.00000000, -1.34589971, -0.00000000, 0.00000000, -0.00000000, -0.05970749, -0.00000000, 0.00000000, 0.00000000, 0.02369382, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.08099652, 0.00000000, 0.00000000, 0.00000000, 3.04495052, 0.00000000, -0.00000000, -0.00000000, -1.34589971, 0.00000000, -0.00000000, -0.00000000, -0.05970749, 0.00000000, 0.00000000, 0.00000000, 0.02369382, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.11091057, 0.48584975, 0.00000000, 0.00000000, 0.00000000, -1.28571859, 0.00000000, 0.00000000, 0.00000000, 2.67726375, 0.00000000, 0.00000000, 0.00000000, -0.40855720, 0.00000000, 0.00000000, 0.00000000, -0.27868576, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.36159087, 0.00000000, 0.00000000, 0.00000000, -1.34589971, -0.00000000, -0.00000000, 0.00000000, 2.56891554, 0.00000000, 0.00000000, 0.00000000, 0.10346456, 0.00000000, 0.00000000, 0.00000000, -0.04048038, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.36159087, 0.00000000, 0.00000000, -0.00000000, -1.34589971, -0.00000000, 0.00000000, 0.00000000, 2.56891554, 0.00000000, 0.00000000, 0.00000000, 0.10346456, 0.00000000, 0.00000000, -0.00000000, -0.04048038, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36159087, 0.00000000, -0.00000000, -0.00000000, -1.34589971, 0.00000000, 0.00000000, 0.00000000, 2.56891554, 0.00000000, 0.00000000, 0.00000000, 0.10346456, 0.00000000, -0.00000000, -0.00000000, -0.04048038, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00667817, -0.04847686, 0.00000000, 0.00000000, 0.00000000, 0.15576596, 0.00000000, 0.00000000, 0.00000000, -0.40855720, 0.00000000, 0.00000000, 0.00000000, 0.91189110, 0.00000000, 0.00000000, 0.00000000, 0.54628994, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02450796, 0.00000000, 0.00000000, 0.00000000, -0.05970749, -0.00000000, -0.00000000, 0.00000000, 0.10346456, 0.00000000, 0.00000000, 0.00000000, 0.00421083, 0.00000000, 0.00000000, 0.00000000, -0.00165175, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02450796, 0.00000000, 0.00000000, 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-0.25590178, 0.00000000, -0.25590178, 0.28397568, 0.00000000, 0.00000000, -0.14198784, 0.00000000, -0.14198784}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.73312697, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 1.53541069, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85192705, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.73312697, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.53541069, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85192705, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.12218783, -0.00000000, -0.00000000, -0.24437566, -0.00000000, 0.12218783, -0.25590178, 0.00000000, 0.00000000, 0.51180356, 0.00000000, -0.25590178, -0.14198784, 0.00000000, 0.00000000, 0.28397568, 0.00000000, -0.14198784}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.73312697, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.53541069, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85192705, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.12218783, -0.00000000, -0.00000000, 0.12218783, -0.00000000, -0.24437566, -0.25590178, 0.00000000, 0.00000000, -0.25590178, 0.00000000, 0.51180356, -0.14198784, 0.00000000, 0.00000000, -0.14198784, 0.00000000, 0.28397568}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(47): { + tensor_t atom_dm{ + {2.20775090, -0.75684562, 0.00000000, 0.00000000, 0.00000000, 0.32417801, 0.00000000, 0.00000000, 0.00000000, -0.11366672, 0.00000000, 0.00000000, 0.00000000, 0.00673819, 0.00000000, 0.00000000, 0.00000000, 0.01810940, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.75684562, 2.76854745, 0.00000000, 0.00000000, 0.00000000, -1.35562236, 0.00000000, 0.00000000, 0.00000000, 0.49587257, 0.00000000, 0.00000000, 0.00000000, -0.04973411, 0.00000000, 0.00000000, 0.00000000, -0.05851536, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.39973686, 0.00000000, 0.00000000, 0.00000000, -1.10008515, -0.00000000, -0.00000000, 0.00000000, 0.37334201, 0.00000000, 0.00000000, 0.00000000, 0.02394327, 0.00000000, 0.00000000, 0.00000000, -0.01034704, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.39973686, 0.00000000, 0.00000000, -0.00000000, -1.10008515, -0.00000000, 0.00000000, 0.00000000, 0.37334201, 0.00000000, 0.00000000, 0.00000000, 0.02394327, 0.00000000, 0.00000000, -0.00000000, -0.01034704, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.39973686, 0.00000000, -0.00000000, -0.00000000, -1.10008515, 0.00000000, 0.00000000, 0.00000000, 0.37334201, 0.00000000, 0.00000000, 0.00000000, 0.02394327, 0.00000000, -0.00000000, -0.00000000, -0.01034704, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.32417801, -1.35562236, 0.00000000, 0.00000000, 0.00000000, 3.10563202, 0.00000000, 0.00000000, 0.00000000, -1.31918414, 0.00000000, 0.00000000, 0.00000000, 0.15156087, 0.00000000, 0.00000000, 0.00000000, 0.14091112, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.10008515, -0.00000000, -0.00000000, 0.00000000, 3.08381204, 0.00000000, 0.00000000, 0.00000000, -1.38435775, -0.00000000, -0.00000000, 0.00000000, -0.05811450, -0.00000000, -0.00000000, 0.00000000, 0.02309754, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.10008515, -0.00000000, 0.00000000, 0.00000000, 3.08381204, 0.00000000, 0.00000000, -0.00000000, -1.38435775, -0.00000000, 0.00000000, -0.00000000, -0.05811450, -0.00000000, 0.00000000, 0.00000000, 0.02309754, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.10008515, 0.00000000, 0.00000000, 0.00000000, 3.08381204, 0.00000000, -0.00000000, -0.00000000, -1.38435775, 0.00000000, -0.00000000, -0.00000000, -0.05811450, 0.00000000, 0.00000000, 0.00000000, 0.02309754, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.11366672, 0.49587257, 0.00000000, 0.00000000, 0.00000000, -1.31918414, 0.00000000, 0.00000000, 0.00000000, 2.70877266, 0.00000000, 0.00000000, 0.00000000, -0.41815978, 0.00000000, 0.00000000, 0.00000000, -0.28810707, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.37334201, 0.00000000, 0.00000000, 0.00000000, -1.38435775, -0.00000000, -0.00000000, 0.00000000, 2.59816903, 0.00000000, 0.00000000, 0.00000000, 0.10002145, 0.00000000, 0.00000000, 0.00000000, -0.03930372, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.37334201, 0.00000000, 0.00000000, -0.00000000, -1.38435775, -0.00000000, 0.00000000, 0.00000000, 2.59816903, 0.00000000, 0.00000000, 0.00000000, 0.10002145, 0.00000000, 0.00000000, -0.00000000, -0.03930372, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.37334201, 0.00000000, -0.00000000, -0.00000000, -1.38435775, 0.00000000, 0.00000000, 0.00000000, 2.59816903, 0.00000000, 0.00000000, 0.00000000, 0.10002145, 0.00000000, -0.00000000, -0.00000000, -0.03930372, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00673819, -0.04973411, 0.00000000, 0.00000000, 0.00000000, 0.15156087, 0.00000000, 0.00000000, 0.00000000, -0.41815978, 0.00000000, 0.00000000, 0.00000000, 0.91143698, 0.00000000, 0.00000000, 0.00000000, 0.54993280, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02394327, 0.00000000, 0.00000000, 0.00000000, -0.05811450, -0.00000000, -0.00000000, 0.00000000, 0.10002145, 0.00000000, 0.00000000, 0.00000000, 0.00389021, 0.00000000, 0.00000000, 0.00000000, -0.00153244, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02394327, 0.00000000, 0.00000000, -0.00000000, -0.05811450, -0.00000000, 0.00000000, 0.00000000, 0.10002145, 0.00000000, 0.00000000, 0.00000000, 0.00389021, 0.00000000, 0.00000000, -0.00000000, -0.00153244, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02394327, 0.00000000, -0.00000000, -0.00000000, -0.05811450, 0.00000000, 0.00000000, 0.00000000, 0.10002145, 0.00000000, 0.00000000, 0.00000000, 0.00389021, 0.00000000, -0.00000000, -0.00000000, -0.00153244, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.01810940, -0.05851536, 0.00000000, 0.00000000, 0.00000000, 0.14091112, 0.00000000, 0.00000000, 0.00000000, -0.28810707, 0.00000000, 0.00000000, 0.00000000, 0.54993280, 0.00000000, 0.00000000, 0.00000000, 0.33277926, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.01034704, -0.00000000, -0.00000000, 0.00000000, 0.02309754, 0.00000000, 0.00000000, 0.00000000, -0.03930372, -0.00000000, -0.00000000, 0.00000000, -0.00153244, -0.00000000, -0.00000000, 0.00000000, 0.00060404, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.01034704, -0.00000000, 0.00000000, 0.00000000, 0.02309754, 0.00000000, 0.00000000, -0.00000000, -0.03930372, -0.00000000, 0.00000000, -0.00000000, -0.00153244, -0.00000000, 0.00000000, 0.00000000, 0.00060404, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01034704, 0.00000000, 0.00000000, 0.00000000, 0.02309754, 0.00000000, -0.00000000, -0.00000000, -0.03930372, 0.00000000, -0.00000000, -0.00000000, -0.00153244, 0.00000000, 0.00000000, 0.00000000, 0.00060404, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.09176456, 0.00000000, 0.00000000, -1.04588228, 0.00000000, -1.04588228, -0.31514628, -0.00000000, -0.00000000, 0.15757314, -0.00000000, 0.15757314, -0.27477947, -0.00000000, -0.00000000, 0.13738974, -0.00000000, 0.13738974}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.27529369, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.94543885, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.82433841, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.27529369, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.94543885, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.82433841, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.04588228, 0.00000000, 0.00000000, 2.09176456, 0.00000000, -1.04588228, 0.15757314, -0.00000000, -0.00000000, -0.31514628, -0.00000000, 0.15757314, 0.13738974, -0.00000000, -0.00000000, -0.27477947, -0.00000000, 0.13738974}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.27529369, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.94543885, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.82433841, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.04588228, 0.00000000, 0.00000000, -1.04588228, 0.00000000, 2.09176456, 0.15757314, -0.00000000, -0.00000000, 0.15757314, -0.00000000, -0.31514628, 0.13738974, -0.00000000, -0.00000000, 0.13738974, -0.00000000, -0.27477947}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.31514628, -0.00000000, -0.00000000, 0.15757314, -0.00000000, 0.15757314, 1.07625318, 0.00000000, 0.00000000, -0.53812659, 0.00000000, -0.53812659, 0.57478187, 0.00000000, 0.00000000, -0.28739094, 0.00000000, -0.28739094}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.94543885, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 3.22875954, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.72434562, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.94543885, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 3.22875954, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.72434562, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.15757314, -0.00000000, -0.00000000, -0.31514628, -0.00000000, 0.15757314, -0.53812659, 0.00000000, 0.00000000, 1.07625318, 0.00000000, -0.53812659, -0.28739094, 0.00000000, 0.00000000, 0.57478187, 0.00000000, -0.28739094}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.94543885, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.22875954, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.72434562, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.15757314, -0.00000000, -0.00000000, 0.15757314, -0.00000000, -0.31514628, -0.53812659, 0.00000000, 0.00000000, -0.53812659, 0.00000000, 1.07625318, -0.28739094, 0.00000000, 0.00000000, -0.28739094, 0.00000000, 0.57478187}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.27477947, -0.00000000, -0.00000000, 0.13738974, -0.00000000, 0.13738974, 0.57478187, 0.00000000, 0.00000000, -0.28739094, 0.00000000, -0.28739094, 0.31263671, 0.00000000, 0.00000000, -0.15631835, 0.00000000, -0.15631835}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.82433841, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 1.72434562, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.93791012, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.82433841, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.72434562, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.93791012, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13738974, -0.00000000, -0.00000000, -0.27477947, -0.00000000, 0.13738974, -0.28739094, 0.00000000, 0.00000000, 0.57478187, 0.00000000, -0.28739094, -0.15631835, 0.00000000, 0.00000000, 0.31263671, 0.00000000, -0.15631835}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.82433841, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.72434562, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.93791012, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13738974, -0.00000000, -0.00000000, 0.13738974, -0.00000000, -0.27477947, -0.28739094, 0.00000000, 0.00000000, -0.28739094, 0.00000000, 0.57478187, -0.15631835, 0.00000000, 0.00000000, -0.15631835, 0.00000000, 0.31263671}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(48): { + tensor_t atom_dm{ + {2.20890397, -0.76028250, 0.00000000, 0.00000000, 0.00000000, 0.32830888, 0.00000000, 0.00000000, 0.00000000, -0.11587583, 0.00000000, 0.00000000, 0.00000000, 0.00676230, 0.00000000, 0.00000000, 0.00000000, 0.01774100, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.76028250, 2.77864396, 0.00000000, 0.00000000, 0.00000000, -1.37179872, 0.00000000, 0.00000000, 0.00000000, 0.50566229, 0.00000000, 0.00000000, 0.00000000, -0.05160950, 0.00000000, 0.00000000, 0.00000000, -0.05884795, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.40956626, 0.00000000, 0.00000000, 0.00000000, -1.11886367, -0.00000000, -0.00000000, 0.00000000, 0.38372671, 0.00000000, 0.00000000, 0.00000000, 0.02308702, 0.00000000, 0.00000000, 0.00000000, -0.00995500, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.40956626, 0.00000000, 0.00000000, -0.00000000, -1.11886367, -0.00000000, 0.00000000, 0.00000000, 0.38372671, 0.00000000, 0.00000000, 0.00000000, 0.02308702, 0.00000000, 0.00000000, -0.00000000, -0.00995500, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40956626, 0.00000000, -0.00000000, -0.00000000, -1.11886367, 0.00000000, 0.00000000, 0.00000000, 0.38372671, 0.00000000, 0.00000000, 0.00000000, 0.02308702, 0.00000000, -0.00000000, -0.00000000, -0.00995500, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.32830888, -1.37179872, 0.00000000, 0.00000000, 0.00000000, 3.13067832, 0.00000000, 0.00000000, 0.00000000, -1.34322207, 0.00000000, 0.00000000, 0.00000000, 0.14593183, 0.00000000, 0.00000000, 0.00000000, 0.13626966, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.11886367, -0.00000000, -0.00000000, 0.00000000, 3.11498672, 0.00000000, 0.00000000, 0.00000000, -1.41260280, -0.00000000, -0.00000000, 0.00000000, -0.05529320, -0.00000000, -0.00000000, 0.00000000, 0.02193615, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.11886367, -0.00000000, 0.00000000, 0.00000000, 3.11498672, 0.00000000, 0.00000000, -0.00000000, -1.41260280, -0.00000000, 0.00000000, -0.00000000, -0.05529320, -0.00000000, 0.00000000, 0.00000000, 0.02193615, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.11886367, 0.00000000, 0.00000000, 0.00000000, 3.11498672, 0.00000000, -0.00000000, -0.00000000, -1.41260280, 0.00000000, -0.00000000, -0.00000000, -0.05529320, 0.00000000, 0.00000000, 0.00000000, 0.02193615, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.11587583, 0.50566229, 0.00000000, 0.00000000, 0.00000000, -1.34322207, 0.00000000, 0.00000000, 0.00000000, 2.73784817, 0.00000000, 0.00000000, 0.00000000, -0.43424393, 0.00000000, 0.00000000, 0.00000000, -0.29706872, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.38372671, 0.00000000, 0.00000000, 0.00000000, -1.41260280, -0.00000000, -0.00000000, 0.00000000, 2.62033223, 0.00000000, 0.00000000, 0.00000000, 0.09439782, 0.00000000, 0.00000000, 0.00000000, -0.03706244, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.38372671, 0.00000000, 0.00000000, -0.00000000, -1.41260280, -0.00000000, 0.00000000, 0.00000000, 2.62033223, 0.00000000, 0.00000000, 0.00000000, 0.09439782, 0.00000000, 0.00000000, -0.00000000, -0.03706244, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.38372671, 0.00000000, -0.00000000, -0.00000000, -1.41260280, 0.00000000, 0.00000000, 0.00000000, 2.62033223, 0.00000000, 0.00000000, 0.00000000, 0.09439782, 0.00000000, -0.00000000, -0.00000000, -0.03706244, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00676230, -0.05160950, 0.00000000, 0.00000000, 0.00000000, 0.14593183, 0.00000000, 0.00000000, 0.00000000, -0.43424393, 0.00000000, 0.00000000, 0.00000000, 0.91825803, 0.00000000, 0.00000000, 0.00000000, 0.55340380, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02308702, 0.00000000, 0.00000000, 0.00000000, -0.05529320, -0.00000000, -0.00000000, 0.00000000, 0.09439782, 0.00000000, 0.00000000, 0.00000000, 0.00343749, 0.00000000, 0.00000000, 0.00000000, -0.00135308, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02308702, 0.00000000, 0.00000000, -0.00000000, -0.05529320, -0.00000000, 0.00000000, 0.00000000, 0.09439782, 0.00000000, 0.00000000, 0.00000000, 0.00343749, 0.00000000, 0.00000000, -0.00000000, -0.00135308, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02308702, 0.00000000, -0.00000000, -0.00000000, -0.05529320, 0.00000000, 0.00000000, 0.00000000, 0.09439782, 0.00000000, 0.00000000, 0.00000000, 0.00343749, 0.00000000, -0.00000000, -0.00000000, -0.00135308, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.01774100, -0.05884795, 0.00000000, 0.00000000, 0.00000000, 0.13626966, 0.00000000, 0.00000000, 0.00000000, -0.29706872, 0.00000000, 0.00000000, 0.00000000, 0.55340380, 0.00000000, 0.00000000, 0.00000000, 0.33443596, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00995500, -0.00000000, -0.00000000, 0.00000000, 0.02193615, 0.00000000, 0.00000000, 0.00000000, -0.03706244, -0.00000000, -0.00000000, 0.00000000, -0.00135308, -0.00000000, -0.00000000, 0.00000000, 0.00053295, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00995500, -0.00000000, 0.00000000, 0.00000000, 0.02193615, 0.00000000, 0.00000000, -0.00000000, -0.03706244, -0.00000000, 0.00000000, -0.00000000, -0.00135308, -0.00000000, 0.00000000, 0.00000000, 0.00053295, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00995500, 0.00000000, 0.00000000, 0.00000000, 0.02193615, 0.00000000, -0.00000000, -0.00000000, -0.03706244, 0.00000000, -0.00000000, -0.00000000, -0.00135308, 0.00000000, 0.00000000, 0.00000000, 0.00053295, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.12157950, 0.00000000, 0.00000000, -1.06078975, 0.00000000, -1.06078975, -0.38234784, -0.00000000, -0.00000000, 0.19117392, -0.00000000, 0.19117392, -0.30297571, -0.00000000, -0.00000000, 0.15148785, -0.00000000, 0.15148785}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.36473851, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.14704352, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.90892712, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.36473851, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.14704352, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.90892712, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.06078975, 0.00000000, 0.00000000, 2.12157950, 0.00000000, -1.06078975, 0.19117392, -0.00000000, -0.00000000, -0.38234784, -0.00000000, 0.19117392, 0.15148785, -0.00000000, -0.00000000, -0.30297571, -0.00000000, 0.15148785}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.36473851, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.14704352, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.90892712, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.06078975, 0.00000000, 0.00000000, -1.06078975, 0.00000000, 2.12157950, 0.19117392, -0.00000000, -0.00000000, 0.19117392, -0.00000000, -0.38234784, 0.15148785, -0.00000000, -0.00000000, 0.15148785, -0.00000000, -0.30297571}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.38234784, -0.00000000, -0.00000000, 0.19117392, -0.00000000, 0.19117392, 1.21899645, 0.00000000, 0.00000000, -0.60949823, 0.00000000, -0.60949823, 0.63441353, 0.00000000, 0.00000000, -0.31720677, 0.00000000, -0.31720677}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.14704352, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 3.65698936, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.90324060, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.14704352, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 3.65698936, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.90324060, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.19117392, -0.00000000, -0.00000000, -0.38234784, -0.00000000, 0.19117392, -0.60949823, 0.00000000, 0.00000000, 1.21899645, 0.00000000, -0.60949823, -0.31720677, 0.00000000, 0.00000000, 0.63441353, 0.00000000, -0.31720677}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.14704352, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.65698936, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.90324060, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.19117392, -0.00000000, -0.00000000, 0.19117392, -0.00000000, -0.38234784, -0.60949823, 0.00000000, 0.00000000, -0.60949823, 0.00000000, 1.21899645, -0.31720677, 0.00000000, 0.00000000, -0.31720677, 0.00000000, 0.63441353}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.30297571, -0.00000000, -0.00000000, 0.15148785, -0.00000000, 0.15148785, 0.63441353, 0.00000000, 0.00000000, -0.31720677, 0.00000000, -0.31720677, 0.33557584, 0.00000000, 0.00000000, -0.16778792, 0.00000000, -0.16778792}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.90892712, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 1.90324060, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00672752, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.90892712, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.90324060, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00672752, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.15148785, -0.00000000, -0.00000000, -0.30297571, -0.00000000, 0.15148785, -0.31720677, 0.00000000, 0.00000000, 0.63441353, 0.00000000, -0.31720677, -0.16778792, 0.00000000, 0.00000000, 0.33557584, 0.00000000, -0.16778792}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.90892712, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.90324060, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00672752, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.15148785, -0.00000000, -0.00000000, 0.15148785, -0.00000000, -0.30297571, -0.31720677, 0.00000000, 0.00000000, -0.31720677, 0.00000000, 0.63441353, -0.16778792, 0.00000000, 0.00000000, -0.16778792, 0.00000000, 0.33557584}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(49): { + tensor_t atom_dm{ + {2.21124255, -0.76661427, 0.00000000, 0.00000000, 0.00000000, 0.33822481, 0.00000000, 0.00000000, 0.00000000, -0.12400639, 0.00000000, 0.00000000, 0.00000000, 0.00446274, 0.00000000, 0.00000000, 0.00000000, 0.02551038, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.76661427, 2.79209091, 0.00000000, 0.00000000, 0.00000000, -1.39646340, 0.00000000, 0.00000000, 0.00000000, 0.53178661, 0.00000000, 0.00000000, 0.00000000, -0.04304776, 0.00000000, 0.00000000, 0.00000000, -0.08549533, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.40814281, 0.00000000, 0.00000000, 0.00000000, -1.11374670, -0.00000000, -0.00000000, 0.00000000, 0.37141409, 0.00000000, 0.00000000, 0.00000000, 0.02439224, 0.00000000, 0.00000000, 0.00000000, -0.01884819, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.40814281, 0.00000000, 0.00000000, -0.00000000, -1.11374670, -0.00000000, 0.00000000, 0.00000000, 0.37141409, 0.00000000, 0.00000000, 0.00000000, 0.02439224, 0.00000000, 0.00000000, -0.00000000, -0.01884819, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40814281, 0.00000000, -0.00000000, -0.00000000, -1.11374670, 0.00000000, 0.00000000, 0.00000000, 0.37141409, 0.00000000, 0.00000000, 0.00000000, 0.02439224, 0.00000000, -0.00000000, -0.00000000, -0.01884819, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.33822481, -1.39646340, 0.00000000, 0.00000000, 0.00000000, 3.17998615, 0.00000000, 0.00000000, 0.00000000, -1.41042956, 0.00000000, 0.00000000, 0.00000000, 0.13790184, 0.00000000, 0.00000000, 0.00000000, 0.21339509, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.11374670, -0.00000000, -0.00000000, 0.00000000, 3.10316759, 0.00000000, 0.00000000, 0.00000000, -1.39731586, -0.00000000, -0.00000000, 0.00000000, -0.04418788, -0.00000000, -0.00000000, 0.00000000, 0.04830011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.11374670, -0.00000000, 0.00000000, 0.00000000, 3.10316759, 0.00000000, 0.00000000, -0.00000000, -1.39731586, -0.00000000, 0.00000000, -0.00000000, -0.04418788, -0.00000000, 0.00000000, 0.00000000, 0.04830011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.11374670, 0.00000000, 0.00000000, 0.00000000, 3.10316759, 0.00000000, -0.00000000, -0.00000000, -1.39731586, 0.00000000, -0.00000000, -0.00000000, -0.04418788, 0.00000000, 0.00000000, 0.00000000, 0.04830011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.12400639, 0.53178661, 0.00000000, 0.00000000, 0.00000000, -1.41042956, 0.00000000, 0.00000000, 0.00000000, 2.81070439, 0.00000000, 0.00000000, 0.00000000, -0.37312886, 0.00000000, 0.00000000, 0.00000000, -0.44140767, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.37141409, 0.00000000, 0.00000000, 0.00000000, -1.39731586, -0.00000000, -0.00000000, 0.00000000, 2.61547518, 0.00000000, 0.00000000, 0.00000000, 0.04560638, 0.00000000, 0.00000000, 0.00000000, -0.09024062, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.37141409, 0.00000000, 0.00000000, -0.00000000, -1.39731586, -0.00000000, 0.00000000, 0.00000000, 2.61547518, 0.00000000, 0.00000000, 0.00000000, 0.04560638, 0.00000000, 0.00000000, -0.00000000, -0.09024062, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.37141409, 0.00000000, -0.00000000, -0.00000000, -1.39731586, 0.00000000, 0.00000000, 0.00000000, 2.61547518, 0.00000000, 0.00000000, 0.00000000, 0.04560638, 0.00000000, -0.00000000, -0.00000000, -0.09024062, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00446274, -0.04304776, 0.00000000, 0.00000000, 0.00000000, 0.13790184, 0.00000000, 0.00000000, 0.00000000, -0.37312886, 0.00000000, 0.00000000, 0.00000000, 0.58119844, 0.00000000, 0.00000000, 0.00000000, 0.60674047, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02439224, 0.00000000, 0.00000000, 0.00000000, -0.04418788, -0.00000000, -0.00000000, 0.00000000, 0.04560638, 0.00000000, 0.00000000, 0.00000000, 0.07345404, 0.00000000, 0.00000000, 0.00000000, 0.09966415, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02439224, 0.00000000, 0.00000000, -0.00000000, -0.04418788, -0.00000000, 0.00000000, 0.00000000, 0.04560638, 0.00000000, 0.00000000, 0.00000000, 0.07345404, 0.00000000, 0.00000000, 0.00000000, 0.09966415, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02439224, 0.00000000, -0.00000000, -0.00000000, -0.04418788, 0.00000000, 0.00000000, 0.00000000, 0.04560638, 0.00000000, 0.00000000, 0.00000000, 0.07345404, 0.00000000, 0.00000000, 0.00000000, 0.09966415, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02551038, -0.08549533, 0.00000000, 0.00000000, 0.00000000, 0.21339509, 0.00000000, 0.00000000, 0.00000000, -0.44140767, 0.00000000, 0.00000000, 0.00000000, 0.60674047, 0.00000000, 0.00000000, 0.00000000, 0.63530277, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.01884819, -0.00000000, -0.00000000, 0.00000000, 0.04830011, 0.00000000, 0.00000000, 0.00000000, -0.09024062, -0.00000000, -0.00000000, 0.00000000, 0.09966415, 0.00000000, 0.00000000, 0.00000000, 0.14470313, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.01884819, -0.00000000, 0.00000000, 0.00000000, 0.04830011, 0.00000000, 0.00000000, -0.00000000, -0.09024062, -0.00000000, 0.00000000, 0.00000000, 0.09966415, 0.00000000, 0.00000000, 0.00000000, 0.14470313, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01884819, 0.00000000, 0.00000000, 0.00000000, 0.04830011, 0.00000000, -0.00000000, -0.00000000, -0.09024062, 0.00000000, 0.00000000, 0.00000000, 0.09966415, 0.00000000, 0.00000000, 0.00000000, 0.14470313, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.17850219, 0.00000000, 0.00000000, -1.08925109, 0.00000000, -1.08925109, -0.62359234, -0.00000000, -0.00000000, 0.31179617, -0.00000000, 0.31179617}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.53550656, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.87077701, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.53550656, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.87077701, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.08925109, 0.00000000, 0.00000000, 2.17850219, 0.00000000, -1.08925109, 0.31179617, -0.00000000, -0.00000000, -0.62359234, -0.00000000, 0.31179617}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.53550656, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.87077701, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.08925109, 0.00000000, 0.00000000, -1.08925109, 0.00000000, 2.17850219, 0.31179617, -0.00000000, -0.00000000, 0.31179617, -0.00000000, -0.62359234}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.62359234, -0.00000000, -0.00000000, 0.31179617, -0.00000000, 0.31179617, 2.17850219, 0.00000000, 0.00000000, -1.08925109, 0.00000000, -1.08925109}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.87077701, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.53550656, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.87077701, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.53550656, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31179617, -0.00000000, -0.00000000, -0.62359234, -0.00000000, 0.31179617, -1.08925109, 0.00000000, 0.00000000, 2.17850219, 0.00000000, -1.08925109}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.87077701, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.53550656, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31179617, -0.00000000, -0.00000000, 0.31179617, -0.00000000, -0.62359234, -1.08925109, 0.00000000, 0.00000000, -1.08925109, 0.00000000, 2.17850219}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(50): { + tensor_t atom_dm{ + {2.21222019, -0.77011603, 0.00000000, 0.00000000, 0.00000000, 0.34399150, 0.00000000, 0.00000000, 0.00000000, -0.12999385, 0.00000000, 0.00000000, 0.00000000, 0.00537322, 0.00000000, 0.00000000, 0.00000000, 0.02888760, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.77011603, 2.80447329, 0.00000000, 0.00000000, 0.00000000, -1.42113817, 0.00000000, 0.00000000, 0.00000000, 0.55403454, 0.00000000, 0.00000000, 0.00000000, -0.04856209, 0.00000000, 0.00000000, 0.00000000, -0.09344003, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.41438297, 0.00000000, 0.00000000, 0.00000000, -1.13166678, -0.00000000, -0.00000000, 0.00000000, 0.38928139, 0.00000000, 0.00000000, 0.00000000, 0.01682835, 0.00000000, 0.00000000, 0.00000000, -0.02927189, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.41438297, 0.00000000, 0.00000000, -0.00000000, -1.13166678, -0.00000000, 0.00000000, 0.00000000, 0.38928139, 0.00000000, 0.00000000, 0.00000000, 0.01682835, 0.00000000, 0.00000000, -0.00000000, -0.02927189, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.41438297, 0.00000000, -0.00000000, -0.00000000, -1.13166678, 0.00000000, 0.00000000, 0.00000000, 0.38928139, 0.00000000, 0.00000000, 0.00000000, 0.01682835, 0.00000000, -0.00000000, -0.00000000, -0.02927189, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.34399150, -1.42113817, 0.00000000, 0.00000000, 0.00000000, 3.23433732, 0.00000000, 0.00000000, 0.00000000, -1.47862497, 0.00000000, 0.00000000, 0.00000000, 0.16472571, 0.00000000, 0.00000000, 0.00000000, 0.24381194, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.13166678, -0.00000000, -0.00000000, 0.00000000, 3.16128553, 0.00000000, 0.00000000, 0.00000000, -1.47265872, -0.00000000, -0.00000000, 0.00000000, -0.00919903, -0.00000000, -0.00000000, 0.00000000, 0.08264367, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.13166678, -0.00000000, 0.00000000, 0.00000000, 3.16128553, 0.00000000, 0.00000000, -0.00000000, -1.47265872, -0.00000000, 0.00000000, -0.00000000, -0.00919903, -0.00000000, 0.00000000, 0.00000000, 0.08264367, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.13166678, 0.00000000, 0.00000000, 0.00000000, 3.16128553, 0.00000000, -0.00000000, -0.00000000, -1.47265872, 0.00000000, -0.00000000, -0.00000000, -0.00919903, 0.00000000, 0.00000000, 0.00000000, 0.08264367, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.12999385, 0.55403454, 0.00000000, 0.00000000, 0.00000000, -1.47862497, 0.00000000, 0.00000000, 0.00000000, 2.87842460, 0.00000000, 0.00000000, 0.00000000, -0.40334743, 0.00000000, 0.00000000, 0.00000000, -0.47179005, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.38928139, 0.00000000, 0.00000000, 0.00000000, -1.47265872, -0.00000000, -0.00000000, 0.00000000, 2.70811463, 0.00000000, 0.00000000, 0.00000000, -0.03615548, -0.00000000, -0.00000000, 0.00000000, -0.16656538, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.38928139, 0.00000000, 0.00000000, -0.00000000, -1.47265872, -0.00000000, 0.00000000, 0.00000000, 2.70811463, 0.00000000, 0.00000000, -0.00000000, -0.03615548, -0.00000000, 0.00000000, -0.00000000, -0.16656538, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.38928139, 0.00000000, -0.00000000, -0.00000000, -1.47265872, 0.00000000, 0.00000000, 0.00000000, 2.70811463, 0.00000000, -0.00000000, -0.00000000, -0.03615548, 0.00000000, -0.00000000, -0.00000000, -0.16656538, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00537322, -0.04856209, 0.00000000, 0.00000000, 0.00000000, 0.16472571, 0.00000000, 0.00000000, 0.00000000, -0.40334743, 0.00000000, 0.00000000, 0.00000000, 0.57484991, 0.00000000, 0.00000000, 0.00000000, 0.61032366, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.01682835, 0.00000000, 0.00000000, 0.00000000, -0.00919903, -0.00000000, -0.00000000, 0.00000000, -0.03615548, -0.00000000, -0.00000000, 0.00000000, 0.17499582, 0.00000000, 0.00000000, 0.00000000, 0.20789871, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.01682835, 0.00000000, 0.00000000, -0.00000000, -0.00919903, -0.00000000, 0.00000000, -0.00000000, -0.03615548, -0.00000000, 0.00000000, 0.00000000, 0.17499582, 0.00000000, 0.00000000, 0.00000000, 0.20789871, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01682835, 0.00000000, -0.00000000, -0.00000000, -0.00919903, 0.00000000, -0.00000000, -0.00000000, -0.03615548, 0.00000000, 0.00000000, 0.00000000, 0.17499582, 0.00000000, 0.00000000, 0.00000000, 0.20789871, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02888760, -0.09344003, 0.00000000, 0.00000000, 0.00000000, 0.24381194, 0.00000000, 0.00000000, 0.00000000, -0.47179005, 0.00000000, 0.00000000, 0.00000000, 0.61032366, 0.00000000, 0.00000000, 0.00000000, 0.64972000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.02927189, -0.00000000, -0.00000000, 0.00000000, 0.08264367, 0.00000000, 0.00000000, 0.00000000, -0.16656538, -0.00000000, -0.00000000, 0.00000000, 0.20789871, 0.00000000, 0.00000000, 0.00000000, 0.25315823, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.02927189, -0.00000000, 0.00000000, 0.00000000, 0.08264367, 0.00000000, 0.00000000, -0.00000000, -0.16656538, -0.00000000, 0.00000000, 0.00000000, 0.20789871, 0.00000000, 0.00000000, 0.00000000, 0.25315823, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.02927189, 0.00000000, 0.00000000, 0.00000000, 0.08264367, 0.00000000, -0.00000000, -0.00000000, -0.16656538, 0.00000000, 0.00000000, 0.00000000, 0.20789871, 0.00000000, 0.00000000, 0.00000000, 0.25315823, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19660161, 0.00000000, 0.00000000, -1.09830081, 0.00000000, -1.09830081, -0.65715707, -0.00000000, -0.00000000, 0.32857854, -0.00000000, 0.32857854}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.58980484, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.97147122, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.58980484, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.97147122, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.09830081, 0.00000000, 0.00000000, 2.19660161, 0.00000000, -1.09830081, 0.32857854, -0.00000000, -0.00000000, -0.65715707, -0.00000000, 0.32857854}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.58980484, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.97147122, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.09830081, 0.00000000, 0.00000000, -1.09830081, 0.00000000, 2.19660161, 0.32857854, -0.00000000, -0.00000000, 0.32857854, -0.00000000, -0.65715707}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.65715707, -0.00000000, -0.00000000, 0.32857854, -0.00000000, 0.32857854, 2.19660161, 0.00000000, 0.00000000, -1.09830081, 0.00000000, -1.09830081}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.97147122, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.58980484, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.97147122, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.58980484, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.32857854, -0.00000000, -0.00000000, -0.65715707, -0.00000000, 0.32857854, -1.09830081, 0.00000000, 0.00000000, 2.19660161, 0.00000000, -1.09830081}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.97147122, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.58980484, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.32857854, -0.00000000, -0.00000000, 0.32857854, -0.00000000, -0.65715707, -1.09830081, 0.00000000, 0.00000000, -1.09830081, 0.00000000, 2.19660161}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(51): { + tensor_t atom_dm{ + {2.21319271, -0.77354804, 0.00000000, 0.00000000, 0.00000000, 0.35007791, 0.00000000, 0.00000000, 0.00000000, -0.13584170, 0.00000000, 0.00000000, 0.00000000, 0.00623710, 0.00000000, 0.00000000, 0.00000000, 0.03211084, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.77354804, 2.81611465, 0.00000000, 0.00000000, 0.00000000, -1.44512769, 0.00000000, 0.00000000, 0.00000000, 0.57231255, 0.00000000, 0.00000000, 0.00000000, -0.05316552, 0.00000000, 0.00000000, 0.00000000, -0.09999524, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.42518080, 0.00000000, 0.00000000, 0.00000000, -1.15560330, -0.00000000, -0.00000000, 0.00000000, 0.40923697, 0.00000000, 0.00000000, 0.00000000, 0.00625728, 0.00000000, 0.00000000, 0.00000000, -0.04104936, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.42518080, 0.00000000, 0.00000000, -0.00000000, -1.15560330, -0.00000000, 0.00000000, 0.00000000, 0.40923697, 0.00000000, 0.00000000, 0.00000000, 0.00625728, 0.00000000, 0.00000000, -0.00000000, -0.04104936, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.42518080, 0.00000000, -0.00000000, -0.00000000, -1.15560330, 0.00000000, 0.00000000, 0.00000000, 0.40923697, 0.00000000, 0.00000000, 0.00000000, 0.00625728, 0.00000000, -0.00000000, -0.00000000, -0.04104936, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.35007791, -1.44512769, 0.00000000, 0.00000000, 0.00000000, 3.29129899, 0.00000000, 0.00000000, 0.00000000, -1.54632170, 0.00000000, 0.00000000, 0.00000000, 0.19057898, 0.00000000, 0.00000000, 0.00000000, 0.27402817, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.15560330, -0.00000000, -0.00000000, 0.00000000, 3.21750701, 0.00000000, 0.00000000, 0.00000000, -1.54608457, -0.00000000, -0.00000000, 0.00000000, 0.03746876, 0.00000000, 0.00000000, 0.00000000, 0.12144211, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.15560330, -0.00000000, 0.00000000, 0.00000000, 3.21750701, 0.00000000, 0.00000000, -0.00000000, -1.54608457, -0.00000000, 0.00000000, 0.00000000, 0.03746876, 0.00000000, 0.00000000, 0.00000000, 0.12144211, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.15560330, 0.00000000, 0.00000000, 0.00000000, 3.21750701, 0.00000000, -0.00000000, -0.00000000, -1.54608457, 0.00000000, 0.00000000, 0.00000000, 0.03746876, 0.00000000, 0.00000000, 0.00000000, 0.12144211, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.13584170, 0.57231255, 0.00000000, 0.00000000, 0.00000000, -1.54632170, 0.00000000, 0.00000000, 0.00000000, 2.94079680, 0.00000000, 0.00000000, 0.00000000, -0.42795549, 0.00000000, 0.00000000, 0.00000000, -0.50033555, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.40923697, 0.00000000, 0.00000000, 0.00000000, -1.54608457, -0.00000000, -0.00000000, 0.00000000, 2.81750177, 0.00000000, 0.00000000, 0.00000000, -0.14587410, -0.00000000, -0.00000000, 0.00000000, -0.25195165, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.40923697, 0.00000000, 0.00000000, -0.00000000, -1.54608457, -0.00000000, 0.00000000, 0.00000000, 2.81750177, 0.00000000, 0.00000000, -0.00000000, -0.14587410, -0.00000000, 0.00000000, -0.00000000, -0.25195165, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40923697, 0.00000000, -0.00000000, -0.00000000, -1.54608457, 0.00000000, 0.00000000, 0.00000000, 2.81750177, 0.00000000, -0.00000000, -0.00000000, -0.14587410, 0.00000000, -0.00000000, -0.00000000, -0.25195165, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00623710, -0.05316552, 0.00000000, 0.00000000, 0.00000000, 0.19057898, 0.00000000, 0.00000000, 0.00000000, -0.42795549, 0.00000000, 0.00000000, 0.00000000, 0.56632988, 0.00000000, 0.00000000, 0.00000000, 0.61600995, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00625728, 0.00000000, 0.00000000, 0.00000000, 0.03746876, 0.00000000, 0.00000000, 0.00000000, -0.14587410, -0.00000000, -0.00000000, 0.00000000, 0.30119721, 0.00000000, 0.00000000, 0.00000000, 0.31999240, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00625728, 0.00000000, 0.00000000, 0.00000000, 0.03746876, 0.00000000, 0.00000000, -0.00000000, -0.14587410, -0.00000000, 0.00000000, 0.00000000, 0.30119721, 0.00000000, 0.00000000, 0.00000000, 0.31999240, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00625728, 0.00000000, 0.00000000, 0.00000000, 0.03746876, 0.00000000, -0.00000000, -0.00000000, -0.14587410, 0.00000000, 0.00000000, 0.00000000, 0.30119721, 0.00000000, 0.00000000, 0.00000000, 0.31999240, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.03211084, -0.09999524, 0.00000000, 0.00000000, 0.00000000, 0.27402817, 0.00000000, 0.00000000, 0.00000000, -0.50033555, 0.00000000, 0.00000000, 0.00000000, 0.61600995, 0.00000000, 0.00000000, 0.00000000, 0.67162700, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.63833422, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.05851303, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.10638904, 0.00000000, 0.00000000, -1.10638904, 0.00000000, 2.21277807, 0.34308550, -0.00000000, -0.00000000, 0.34308550, -0.00000000, -0.68617101}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.68617101, -0.00000000, -0.00000000, 0.34308550, -0.00000000, 0.34308550, 2.21277807, 0.00000000, 0.00000000, -1.10638904, 0.00000000, -1.10638904}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.05851303, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.63833422, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.05851303, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.63833422, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34308550, -0.00000000, -0.00000000, -0.68617101, -0.00000000, 0.34308550, -1.10638904, 0.00000000, 0.00000000, 2.21277807, 0.00000000, -1.10638904}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.05851303, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.63833422, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34308550, -0.00000000, -0.00000000, 0.34308550, -0.00000000, -0.68617101, -1.10638904, 0.00000000, 0.00000000, -1.10638904, 0.00000000, 2.21277807}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(52): { + tensor_t atom_dm{ + {2.21478492, -0.77829699, 0.00000000, 0.00000000, 0.00000000, 0.35583557, 0.00000000, 0.00000000, 0.00000000, -0.14081376, 0.00000000, 0.00000000, 0.00000000, 0.00928629, 0.00000000, 0.00000000, 0.00000000, 0.03197589, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.77829699, 2.83037431, 0.00000000, 0.00000000, 0.00000000, -1.46983781, 0.00000000, 0.00000000, 0.00000000, 0.59757825, 0.00000000, 0.00000000, 0.00000000, -0.06769100, 0.00000000, 0.00000000, 0.00000000, -0.10143657, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.42899544, 0.00000000, 0.00000000, 0.00000000, -1.17032970, -0.00000000, -0.00000000, 0.00000000, 0.43060865, 0.00000000, 0.00000000, 0.00000000, -0.01030236, -0.00000000, -0.00000000, 0.00000000, -0.05127471, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.42899544, 0.00000000, 0.00000000, -0.00000000, -1.17032970, -0.00000000, 0.00000000, 0.00000000, 0.43060865, 0.00000000, 0.00000000, -0.00000000, -0.01030236, -0.00000000, 0.00000000, -0.00000000, -0.05127471, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.42899544, 0.00000000, -0.00000000, -0.00000000, -1.17032970, 0.00000000, 0.00000000, 0.00000000, 0.43060865, 0.00000000, -0.00000000, -0.00000000, -0.01030236, 0.00000000, -0.00000000, -0.00000000, -0.05127471, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.35583557, -1.46983781, 0.00000000, 0.00000000, 0.00000000, 3.33381447, 0.00000000, 0.00000000, 0.00000000, -1.60158123, 0.00000000, 0.00000000, 0.00000000, 0.22399319, 0.00000000, 0.00000000, 0.00000000, 0.26908705, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.17032970, -0.00000000, -0.00000000, 0.00000000, 3.27562881, 0.00000000, 0.00000000, 0.00000000, -1.63458085, -0.00000000, -0.00000000, 0.00000000, 0.10196969, 0.00000000, 0.00000000, 0.00000000, 0.15919136, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.17032970, -0.00000000, 0.00000000, 0.00000000, 3.27562881, 0.00000000, 0.00000000, -0.00000000, -1.63458085, -0.00000000, 0.00000000, 0.00000000, 0.10196969, 0.00000000, 0.00000000, 0.00000000, 0.15919136, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.17032970, 0.00000000, 0.00000000, 0.00000000, 3.27562881, 0.00000000, -0.00000000, -0.00000000, -1.63458085, 0.00000000, 0.00000000, 0.00000000, 0.10196969, 0.00000000, 0.00000000, 0.00000000, 0.15919136, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.14081376, 0.59757825, 0.00000000, 0.00000000, 0.00000000, -1.60158123, 0.00000000, 0.00000000, 0.00000000, 3.02820290, 0.00000000, 0.00000000, 0.00000000, -0.51334682, 0.00000000, 0.00000000, 0.00000000, -0.51318129, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.43060865, 0.00000000, 0.00000000, 0.00000000, -1.63458085, -0.00000000, -0.00000000, 0.00000000, 2.95417361, 0.00000000, 0.00000000, 0.00000000, -0.28966072, -0.00000000, -0.00000000, 0.00000000, -0.33902663, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.43060865, 0.00000000, 0.00000000, -0.00000000, -1.63458085, -0.00000000, 0.00000000, 0.00000000, 2.95417361, 0.00000000, 0.00000000, -0.00000000, -0.28966072, -0.00000000, 0.00000000, -0.00000000, -0.33902663, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.43060865, 0.00000000, -0.00000000, -0.00000000, -1.63458085, 0.00000000, 0.00000000, 0.00000000, 2.95417361, 0.00000000, -0.00000000, -0.00000000, -0.28966072, 0.00000000, -0.00000000, -0.00000000, -0.33902663, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00928629, -0.06769100, 0.00000000, 0.00000000, 0.00000000, 0.22399319, 0.00000000, 0.00000000, 0.00000000, -0.51334682, 0.00000000, 0.00000000, 0.00000000, 0.66659174, 0.00000000, 0.00000000, 0.00000000, 0.62986812, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.01030236, -0.00000000, -0.00000000, 0.00000000, 0.10196969, 0.00000000, 0.00000000, 0.00000000, -0.28966072, -0.00000000, -0.00000000, 0.00000000, 0.48648342, 0.00000000, 0.00000000, 0.00000000, 0.43984996, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.01030236, -0.00000000, 0.00000000, 0.00000000, 0.10196969, 0.00000000, 0.00000000, -0.00000000, -0.28966072, -0.00000000, 0.00000000, 0.00000000, 0.48648342, 0.00000000, 0.00000000, 0.00000000, 0.43984996, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01030236, 0.00000000, 0.00000000, 0.00000000, 0.10196969, 0.00000000, -0.00000000, -0.00000000, -0.28966072, 0.00000000, 0.00000000, 0.00000000, 0.48648342, 0.00000000, 0.00000000, 0.00000000, 0.43984996, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.03197589, -0.10143657, 0.00000000, 0.00000000, 0.00000000, 0.26908705, 0.00000000, 0.00000000, 0.00000000, -0.51318129, 0.00000000, 0.00000000, 0.00000000, 0.62986812, 0.00000000, 0.00000000, 0.00000000, 0.59634358, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.05127471, -0.00000000, -0.00000000, 0.00000000, 0.15919136, 0.00000000, 0.00000000, 0.00000000, -0.33902663, -0.00000000, -0.00000000, 0.00000000, 0.43984996, 0.00000000, 0.00000000, 0.00000000, 0.40027720, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.05127471, -0.00000000, 0.00000000, 0.00000000, 0.15919136, 0.00000000, 0.00000000, -0.00000000, -0.33902663, -0.00000000, 0.00000000, 0.00000000, 0.43984996, 0.00000000, 0.00000000, 0.00000000, 0.40027720, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05127471, 0.00000000, 0.00000000, 0.00000000, 0.15919136, 0.00000000, -0.00000000, -0.00000000, -0.33902663, 0.00000000, 0.00000000, 0.00000000, 0.43984996, 0.00000000, 0.00000000, 0.00000000, 0.40027720, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22817484, 0.00000000, 0.00000000, -1.11408742, 0.00000000, -1.11408742, -0.71303117, -0.00000000, -0.00000000, 0.35651558, -0.00000000, 0.35651558}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.68452453, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.13909351, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.68452453, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.13909351, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.11408742, 0.00000000, 0.00000000, 2.22817484, 0.00000000, -1.11408742, 0.35651558, -0.00000000, -0.00000000, -0.71303117, -0.00000000, 0.35651558}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.68452453, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.13909351, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.11408742, 0.00000000, 0.00000000, -1.11408742, 0.00000000, 2.22817484, 0.35651558, -0.00000000, -0.00000000, 0.35651558, -0.00000000, -0.71303117}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.71303117, -0.00000000, -0.00000000, 0.35651558, -0.00000000, 0.35651558, 2.22817484, 0.00000000, 0.00000000, -1.11408742, 0.00000000, -1.11408742}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.13909351, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.68452453, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.13909351, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.68452453, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.35651558, -0.00000000, -0.00000000, -0.71303117, -0.00000000, 0.35651558, -1.11408742, 0.00000000, 0.00000000, 2.22817484, 0.00000000, -1.11408742}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.13909351, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.68452453, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.35651558, -0.00000000, -0.00000000, 0.35651558, -0.00000000, -0.71303117, -1.11408742, 0.00000000, 0.00000000, -1.11408742, 0.00000000, 2.22817484}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(53): { + tensor_t atom_dm{ + {2.21550422, -0.78142878, 0.00000000, 0.00000000, 0.00000000, 0.36170902, 0.00000000, 0.00000000, 0.00000000, -0.14630777, 0.00000000, 0.00000000, 0.00000000, 0.00903420, 0.00000000, 0.00000000, 0.00000000, 0.03521849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.78142878, 2.84338060, 0.00000000, 0.00000000, 0.00000000, -1.49486456, 0.00000000, 0.00000000, 0.00000000, 0.61898610, 0.00000000, 0.00000000, 0.00000000, -0.06923803, 0.00000000, 0.00000000, 0.00000000, -0.11151985, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.43381454, 0.00000000, 0.00000000, 0.00000000, -1.18788264, -0.00000000, -0.00000000, 0.00000000, 0.45499996, 0.00000000, 0.00000000, 0.00000000, -0.02387778, -0.00000000, -0.00000000, 0.00000000, -0.06693451, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.43381454, 0.00000000, 0.00000000, -0.00000000, -1.18788264, -0.00000000, 0.00000000, 0.00000000, 0.45499996, 0.00000000, 0.00000000, -0.00000000, -0.02387778, -0.00000000, 0.00000000, -0.00000000, -0.06693451, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.43381454, 0.00000000, -0.00000000, -0.00000000, -1.18788264, 0.00000000, 0.00000000, 0.00000000, 0.45499996, 0.00000000, -0.00000000, -0.00000000, -0.02387778, 0.00000000, -0.00000000, -0.00000000, -0.06693451, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.36170902, -1.49486456, 0.00000000, 0.00000000, 0.00000000, 3.38412886, 0.00000000, 0.00000000, 0.00000000, -1.66269476, 0.00000000, 0.00000000, 0.00000000, 0.22976594, 0.00000000, 0.00000000, 0.00000000, 0.30052614, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.18788264, -0.00000000, -0.00000000, 0.00000000, 3.34302384, 0.00000000, 0.00000000, 0.00000000, -1.73689318, -0.00000000, -0.00000000, 0.00000000, 0.16121273, 0.00000000, 0.00000000, 0.00000000, 0.21441391, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.18788264, -0.00000000, 0.00000000, 0.00000000, 3.34302384, 0.00000000, 0.00000000, -0.00000000, -1.73689318, -0.00000000, 0.00000000, 0.00000000, 0.16121273, 0.00000000, 0.00000000, 0.00000000, 0.21441391, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.18788264, 0.00000000, 0.00000000, 0.00000000, 3.34302384, 0.00000000, -0.00000000, -0.00000000, -1.73689318, 0.00000000, 0.00000000, 0.00000000, 0.16121273, 0.00000000, 0.00000000, 0.00000000, 0.21441391, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.14630777, 0.61898610, 0.00000000, 0.00000000, 0.00000000, -1.66269476, 0.00000000, 0.00000000, 0.00000000, 3.10097057, 0.00000000, 0.00000000, 0.00000000, -0.51979615, 0.00000000, 0.00000000, 0.00000000, -0.57283017, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.45499996, 0.00000000, 0.00000000, 0.00000000, -1.73689318, -0.00000000, -0.00000000, 0.00000000, 3.11498295, 0.00000000, 0.00000000, 0.00000000, -0.42257805, -0.00000000, -0.00000000, 0.00000000, -0.46311260, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.45499996, 0.00000000, 0.00000000, -0.00000000, -1.73689318, -0.00000000, 0.00000000, 0.00000000, 3.11498295, 0.00000000, 0.00000000, -0.00000000, -0.42257805, -0.00000000, 0.00000000, -0.00000000, -0.46311260, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.45499996, 0.00000000, -0.00000000, -0.00000000, -1.73689318, 0.00000000, 0.00000000, 0.00000000, 3.11498295, 0.00000000, -0.00000000, -0.00000000, -0.42257805, 0.00000000, -0.00000000, -0.00000000, -0.46311260, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00903420, -0.06923803, 0.00000000, 0.00000000, 0.00000000, 0.22976594, 0.00000000, 0.00000000, 0.00000000, -0.51979615, 0.00000000, 0.00000000, 0.00000000, 0.60961541, 0.00000000, 0.00000000, 0.00000000, 0.63935064, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.02387778, -0.00000000, -0.00000000, 0.00000000, 0.16121273, 0.00000000, 0.00000000, 0.00000000, -0.42257805, -0.00000000, -0.00000000, 0.00000000, 0.61296816, 0.00000000, 0.00000000, 0.00000000, 0.56123189, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.02387778, -0.00000000, 0.00000000, 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{0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.72519890, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.20841727, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.12086648, 0.00000000, 0.00000000, -1.12086648, 0.00000000, 2.24173297, 0.36806955, -0.00000000, -0.00000000, 0.36806955, -0.00000000, -0.73613909}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.73613909, -0.00000000, -0.00000000, 0.36806955, -0.00000000, 0.36806955, 2.24173297, 0.00000000, 0.00000000, -1.12086648, 0.00000000, -1.12086648}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.20841727, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.72519890, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.20841727, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.72519890, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36806955, -0.00000000, -0.00000000, -0.73613909, -0.00000000, 0.36806955, -1.12086648, 0.00000000, 0.00000000, 2.24173297, 0.00000000, -1.12086648}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.20841727, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.72519890, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36806955, -0.00000000, -0.00000000, 0.36806955, -0.00000000, -0.73613909, -1.12086648, 0.00000000, 0.00000000, -1.12086648, 0.00000000, 2.24173297}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(54): { + tensor_t atom_dm{ + {2.21665183, -0.78509501, 0.00000000, 0.00000000, 0.00000000, 0.36750757, 0.00000000, 0.00000000, 0.00000000, -0.15202891, 0.00000000, 0.00000000, 0.00000000, 0.00948581, 0.00000000, 0.00000000, 0.00000000, 0.03784334, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.78509501, 2.85463073, 0.00000000, 0.00000000, 0.00000000, -1.51813840, 0.00000000, 0.00000000, 0.00000000, 0.63996055, 0.00000000, 0.00000000, 0.00000000, -0.07260442, 0.00000000, 0.00000000, 0.00000000, -0.11847973, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.44235790, 0.00000000, 0.00000000, 0.00000000, -1.21082411, -0.00000000, -0.00000000, 0.00000000, 0.48288717, 0.00000000, 0.00000000, 0.00000000, -0.04187427, -0.00000000, -0.00000000, 0.00000000, -0.08207633, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.44235790, 0.00000000, 0.00000000, -0.00000000, -1.21082411, -0.00000000, 0.00000000, 0.00000000, 0.48288717, 0.00000000, 0.00000000, -0.00000000, -0.04187427, -0.00000000, 0.00000000, -0.00000000, -0.08207633, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.44235790, 0.00000000, -0.00000000, -0.00000000, -1.21082411, 0.00000000, 0.00000000, 0.00000000, 0.48288717, 0.00000000, -0.00000000, -0.00000000, -0.04187427, 0.00000000, -0.00000000, -0.00000000, -0.08207633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.36750757, -1.51813840, 0.00000000, 0.00000000, 0.00000000, 3.43898669, 0.00000000, 0.00000000, 0.00000000, -1.72821985, 0.00000000, 0.00000000, 0.00000000, 0.24428139, 0.00000000, 0.00000000, 0.00000000, 0.32612766, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.21082411, -0.00000000, -0.00000000, 0.00000000, 3.41114952, 0.00000000, 0.00000000, 0.00000000, -1.84233356, -0.00000000, -0.00000000, 0.00000000, 0.23377589, 0.00000000, 0.00000000, 0.00000000, 0.26828432, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.21082411, -0.00000000, 0.00000000, 0.00000000, 3.41114952, 0.00000000, 0.00000000, -0.00000000, -1.84233356, -0.00000000, 0.00000000, 0.00000000, 0.23377589, 0.00000000, 0.00000000, 0.00000000, 0.26828432, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.21082411, 0.00000000, 0.00000000, 0.00000000, 3.41114952, 0.00000000, -0.00000000, -0.00000000, -1.84233356, 0.00000000, 0.00000000, 0.00000000, 0.23377589, 0.00000000, 0.00000000, 0.00000000, 0.26828432, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.15202891, 0.63996055, 0.00000000, 0.00000000, 0.00000000, -1.72821985, 0.00000000, 0.00000000, 0.00000000, 3.16846239, 0.00000000, 0.00000000, 0.00000000, -0.53346449, 0.00000000, 0.00000000, 0.00000000, -0.61192237, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.48288717, 0.00000000, 0.00000000, 0.00000000, -1.84233356, -0.00000000, -0.00000000, 0.00000000, 3.29619370, 0.00000000, 0.00000000, 0.00000000, -0.58401292, -0.00000000, -0.00000000, 0.00000000, -0.58449578, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.48288717, 0.00000000, 0.00000000, -0.00000000, -1.84233356, -0.00000000, 0.00000000, 0.00000000, 3.29619370, 0.00000000, 0.00000000, -0.00000000, -0.58401292, -0.00000000, 0.00000000, -0.00000000, -0.58449578, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.48288717, 0.00000000, -0.00000000, -0.00000000, -1.84233356, 0.00000000, 0.00000000, 0.00000000, 3.29619370, 0.00000000, -0.00000000, -0.00000000, -0.58401292, 0.00000000, -0.00000000, -0.00000000, -0.58449578, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00948581, -0.07260442, 0.00000000, 0.00000000, 0.00000000, 0.24428139, 0.00000000, 0.00000000, 0.00000000, -0.53346449, 0.00000000, 0.00000000, 0.00000000, 0.58482095, 0.00000000, 0.00000000, 0.00000000, 0.64573207, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.04187427, -0.00000000, -0.00000000, 0.00000000, 0.23377589, 0.00000000, 0.00000000, 0.00000000, -0.58401292, -0.00000000, -0.00000000, 0.00000000, 0.76680830, 0.00000000, 0.00000000, 0.00000000, 0.68430394, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.04187427, -0.00000000, 0.00000000, 0.00000000, 0.23377589, 0.00000000, 0.00000000, -0.00000000, -0.58401292, -0.00000000, 0.00000000, 0.00000000, 0.76680830, 0.00000000, 0.00000000, 0.00000000, 0.68430394, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04187427, 0.00000000, 0.00000000, 0.00000000, 0.23377589, 0.00000000, -0.00000000, -0.00000000, -0.58401292, 0.00000000, 0.00000000, 0.00000000, 0.76680830, 0.00000000, 0.00000000, 0.00000000, 0.68430394, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.03784334, -0.11847973, 0.00000000, 0.00000000, 0.00000000, 0.32612766, 0.00000000, 0.00000000, 0.00000000, -0.61192237, 0.00000000, 0.00000000, 0.00000000, 0.64573207, 0.00000000, 0.00000000, 0.00000000, 0.71417482, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.08207633, -0.00000000, -0.00000000, 0.00000000, 0.26828432, 0.00000000, 0.00000000, 0.00000000, -0.58449578, -0.00000000, -0.00000000, 0.00000000, 0.68430394, 0.00000000, 0.00000000, 0.00000000, 0.61263142, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.08207633, -0.00000000, 0.00000000, 0.00000000, 0.26828432, 0.00000000, 0.00000000, -0.00000000, -0.58449578, -0.00000000, 0.00000000, 0.00000000, 0.68430394, 0.00000000, 0.00000000, 0.00000000, 0.61263142, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.08207633, 0.00000000, 0.00000000, 0.00000000, 0.26828432, 0.00000000, -0.00000000, -0.00000000, -0.58449578, 0.00000000, 0.00000000, 0.00000000, 0.68430394, 0.00000000, 0.00000000, 0.00000000, 0.61263142, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, -1.12875346}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.28733746, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.77252073, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.38122291, -0.00000000, -0.00000000, 0.38122291, -0.00000000, -0.76244582, -1.12875346, 0.00000000, 0.00000000, -1.12875346, 0.00000000, 2.25750691}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(55): { + tensor_t atom_dm{ + {2.22407046, -0.81887176, 0.43086616, -0.18717842, 0.05651262, -0.00083551, -0.00458178, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.81887176, 3.00530673, -1.76994742, 0.79139323, -0.23550506, 0.00322577, 0.02359656, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.43086616, -1.76994742, 3.82417963, -2.06678283, 0.66901224, -0.00788203, -0.05974794, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.18717842, 0.79139323, -2.06678283, 3.50389850, -1.32469795, 0.02228067, 0.14112979, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.05651262, -0.23550506, 0.66901224, -1.32469795, 2.55144943, -0.04099468, -0.22648695, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00083551, 0.00322577, -0.00788203, 0.02228067, -0.04099468, 0.04856984, 0.20603363, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00458178, 0.02359656, -0.05974794, 0.14112979, -0.22648695, 0.20603363, 0.87522861, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40060456, -0.00000000, -0.00000000, -1.13672271, 0.00000000, 0.00000000, 0.44615062, 0.00000000, 0.00000000, 0.03166618, -0.00000000, -0.00000000, -0.14216828, -0.00000000, -0.00000000, -0.01731101, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.13672271, -0.00000000, -0.00000000, 3.32867390, 0.00000000, 0.00000000, -1.83675886, -0.00000000, -0.00000000, 0.11543046, 0.00000000, 0.00000000, 0.37245395, 0.00000000, 0.00000000, 0.11260143, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.13672271, -0.00000000, 0.00000000, 3.32867390, 0.00000000, -0.00000000, -1.83675886, -0.00000000, 0.00000000, 0.11543046, 0.00000000, 0.00000000, 0.37245395, 0.00000000, 0.00000000, 0.11260143, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.13672271, 0.00000000, 0.00000000, 3.32867390, -0.00000000, -0.00000000, -1.83675886, 0.00000000, 0.00000000, 0.11543046, 0.00000000, 0.00000000, 0.37245395, 0.00000000, 0.00000000, 0.11260143, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.44615062, 0.00000000, 0.00000000, 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0.17557601, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03166618, 0.00000000, 0.00000000, 0.11543046, -0.00000000, -0.00000000, -0.43259442, 0.00000000, 0.00000000, 0.26269003, 0.00000000, 0.00000000, 0.44511834, 0.00000000, 0.00000000, 0.17557601, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.14216828, -0.00000000, -0.00000000, 0.37245395, 0.00000000, 0.00000000, -0.74637083, -0.00000000, -0.00000000, 0.44511834, 0.00000000, 0.00000000, 0.77528693, 0.00000000, 0.00000000, 0.30186322, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 2.27159306, 0.39273047, -0.00000000, -0.00000000, 0.39273047, -0.00000000, -0.78546095}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.78546095, -0.00000000, -0.00000000, 0.39273047, -0.00000000, 0.39273047, 2.27159306, 0.00000000, 0.00000000, -1.13579653, 0.00000000, -1.13579653}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.35638285, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.81477917, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.35638285, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.81477917, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.39273047, -0.00000000, -0.00000000, -0.78546095, -0.00000000, 0.39273047, -1.13579653, 0.00000000, 0.00000000, 2.27159306, 0.00000000, -1.13579653}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.35638285, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.81477917, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.39273047, -0.00000000, -0.00000000, 0.39273047, -0.00000000, -0.78546095, -1.13579653, 0.00000000, 0.00000000, -1.13579653, 0.00000000, 2.27159306}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + default: { + throw std::out_of_range("Atomic Density not available for Z"); + } + } +} + +} // namespace chemcache diff --git a/experimental/src/chemcache/atomic_densities/6-31g.cpp b/experimental/src/chemcache/atomic_densities/6-31g.cpp new file mode 100644 index 00000000..6b731b9e --- /dev/null +++ b/experimental/src/chemcache/atomic_densities/6-31g.cpp @@ -0,0 +1,723 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_densities.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_densities.py is run. + */ + +#include "atomic_densities.hpp" +#include + +namespace chemcache { + +using atomic_basis_pt = simde::AtomicBasisSetFromZ; +using atomic_den_pt = simde::AtomDenFromZ; +using atomic_den_t = simde::type::el_density; +using tensor_t = simde::type::tensor; +using atomic_bs_t = simde::type::atomic_basis_set; +using ao_bs_t = simde::type::ao_basis_set; +using aos_t = simde::type::ao_space; + +static constexpr auto module_desc = R"( +6-31g atomic densities +--------------------------------- + +This module returns precomputed atomic densities in this basis set. +This module was autogenerated. +)"; + +MODULE_CTOR(six_dash_31g_atom_dm) { + description(module_desc); + satisfies_property_type(); + add_submodule("AO Basis"); + +} + +MODULE_RUN(six_dash_31g_atom_dm) { + const auto& [Z] = atomic_den_pt::unwrap_inputs(inputs); + auto& ao_mod = submods.at("AO Basis"); + auto atom_bs = ao_mod.run_as(Z); + // convert atomic_basis_set -> ao_basis_set -> ao_space + ao_bs_t ao_bs; + ao_bs.add_center(atom_bs); + aos_t aos(ao_bs); + auto rv = results(); + + switch(Z) { + case(1): { + tensor_t atom_dm{ + {0.18269721, 0.28443345}, + {0.28443345, 0.44282224}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(2): { + tensor_t atom_dm{ + {0.70112023, 0.60816932}, + {0.60816932, 0.52754136}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(3): { + tensor_t atom_dm{ + {2.03012448, -0.04058372, 0.00000000, 0.00000000, 0.00000000, -0.13414098, 0.00000000, 0.00000000, 0.00000000}, + {-0.04058372, 0.15402939, 0.00000000, 0.00000000, 0.00000000, 0.25328705, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.13414098, 0.25328705, 0.00000000, 0.00000000, 0.00000000, 0.41875690, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(4): { + tensor_t atom_dm{ + {2.09114622, -0.09637307, 0.00000000, 0.00000000, 0.00000000, -0.34982363, 0.00000000, 0.00000000, 0.00000000}, + {-0.09637307, 0.16729431, 0.00000000, 0.00000000, 0.00000000, 0.43931476, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.34982363, 0.43931476, 0.00000000, 0.00000000, 0.00000000, 1.15823849, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(5): { + tensor_t atom_dm{ + {2.09518671, -0.14374228, 0.00000000, 0.00000000, 0.00000000, -0.32329742, 0.00000000, 0.00000000, 0.00000000}, + {-0.14374228, 0.30503210, 0.00000000, 0.00000000, 0.00000000, 0.52416047, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.11715891, 0.00000000, 0.00000000, 0.00000000, 0.10205005, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.11715891, 0.00000000, 0.00000000, 0.00000000, 0.10205005, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.11715891, 0.00000000, 0.00000000, 0.00000000, 0.10205005}, + {-0.32329742, 0.52416047, 0.00000000, 0.00000000, 0.00000000, 0.90357680, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.10205005, 0.00000000, 0.00000000, 0.00000000, 0.08888963, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.10205005, 0.00000000, 0.00000000, 0.00000000, 0.08888963, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.10205005, 0.00000000, 0.00000000, 0.00000000, 0.08888963}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(6): { + tensor_t atom_dm{ + {2.08938365, -0.17444484, 0.00000000, 0.00000000, 0.00000000, -0.28441595, 0.00000000, 0.00000000, 0.00000000}, + {-0.17444484, 0.44221456, 0.00000000, 0.00000000, 0.00000000, 0.56692823, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.27847393, 0.00000000, 0.00000000, 0.00000000, 0.20640694, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.27847393, 0.00000000, 0.00000000, 0.00000000, 0.20640694, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.27847393, 0.00000000, 0.00000000, 0.00000000, 0.20640694}, + {-0.28441595, 0.56692823, 0.00000000, 0.00000000, 0.00000000, 0.72864167, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.20640694, 0.00000000, 0.00000000, 0.00000000, 0.15299035, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.20640694, 0.00000000, 0.00000000, 0.00000000, 0.15299035, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20640694, 0.00000000, 0.00000000, 0.00000000, 0.15299035}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(7): { + tensor_t atom_dm{ + {2.08762791, -0.19651731, 0.00000000, 0.00000000, 0.00000000, -0.26450633, 0.00000000, 0.00000000, 0.00000000}, + {-0.19651731, 0.54346305, 0.00000000, 0.00000000, 0.00000000, 0.58736420, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.45677976, 0.00000000, 0.00000000, 0.00000000, 0.31451874, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.45677976, 0.00000000, 0.00000000, 0.00000000, 0.31451874, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.45677976, 0.00000000, 0.00000000, 0.00000000, 0.31451874}, + {-0.26450633, 0.58736420, 0.00000000, 0.00000000, 0.00000000, 0.63615850, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.31451874, 0.00000000, 0.00000000, 0.00000000, 0.21656397, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.31451874, 0.00000000, 0.00000000, 0.00000000, 0.21656397, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31451874, 0.00000000, 0.00000000, 0.00000000, 0.21656397}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(8): { + tensor_t atom_dm{ + {2.09261376, -0.21864494, 0.00000000, 0.00000000, 0.00000000, -0.25894505, 0.00000000, 0.00000000, 0.00000000}, + {-0.21864494, 0.61469296, 0.00000000, 0.00000000, 0.00000000, 0.59376175, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.64037418, 0.00000000, 0.00000000, 0.00000000, 0.41836429, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.64037418, 0.00000000, 0.00000000, 0.00000000, 0.41836429, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64037418, 0.00000000, 0.00000000, 0.00000000, 0.41836429}, + {-0.25894505, 0.59376175, 0.00000000, 0.00000000, 0.00000000, 0.57467468, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.41836429, 0.00000000, 0.00000000, 0.00000000, 0.27332251, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.41836429, 0.00000000, 0.00000000, 0.00000000, 0.27332251, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.41836429, 0.00000000, 0.00000000, 0.00000000, 0.27332251}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(9): { + tensor_t atom_dm{ + {2.09889066, -0.22052462, 0.00000000, 0.00000000, 0.00000000, -0.27420690, 0.00000000, 0.00000000, 0.00000000}, + {-0.22052462, 0.58645017, 0.00000000, 0.00000000, 0.00000000, 0.59585376, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.78650757, 0.00000000, 0.00000000, 0.00000000, 0.52723574, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.78650757, 0.00000000, 0.00000000, 0.00000000, 0.52723574, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.78650757, 0.00000000, 0.00000000, 0.00000000, 0.52723574}, + {-0.27420690, 0.59585376, 0.00000000, 0.00000000, 0.00000000, 0.60665551, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.52723574, 0.00000000, 0.00000000, 0.00000000, 0.35343274, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.52723574, 0.00000000, 0.00000000, 0.00000000, 0.35343274, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52723574, 0.00000000, 0.00000000, 0.00000000, 0.35343274}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(10): { + tensor_t atom_dm{ + {2.10194953, -0.22714548, 0.00000000, 0.00000000, 0.00000000, -0.27610757, 0.00000000, 0.00000000, 0.00000000}, + {-0.22714548, 0.59606373, 0.00000000, 0.00000000, 0.00000000, 0.59832763, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.95287394, 0.00000000, 0.00000000, 0.00000000, 0.63408182, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.95287394, 0.00000000, 0.00000000, 0.00000000, 0.63408182, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.95287394, 0.00000000, 0.00000000, 0.00000000, 0.63408182}, + {-0.27610757, 0.59832763, 0.00000000, 0.00000000, 0.00000000, 0.60174807, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.63408182, 0.00000000, 0.00000000, 0.00000000, 0.42194433, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.63408182, 0.00000000, 0.00000000, 0.00000000, 0.42194433, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.63408182, 0.00000000, 0.00000000, 0.00000000, 0.42194433}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(11): { + tensor_t atom_dm{ + {2.11370419, -0.49434519, 0.00000000, 0.00000000, 0.00000000, 0.01671903, 0.00000000, 0.00000000, 0.00000000, 0.01861954, 0.00000000, 0.00000000, 0.00000000}, + {-0.49434519, 2.15006827, 0.00000000, 0.00000000, 0.00000000, -0.10603037, 0.00000000, 0.00000000, 0.00000000, -0.09887111, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.99266037, 0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, 0.00000000, -0.00293043, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.99266037, 0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, -0.00000000, -0.00293043, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99266037, 0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, -0.00000000, -0.00000000, -0.00293043}, + {0.01671903, -0.10603037, 0.00000000, 0.00000000, 0.00000000, 0.24134607, 0.00000000, 0.00000000, 0.00000000, 0.27466501, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, 0.00000000, 0.00020259, 0.00000000, 0.00000000, 0.00000000, -0.00002955, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, 0.00000000, 0.00020259, 0.00000000, 0.00000000, -0.00000000, -0.00002955, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, 0.00000000, 0.00020259, 0.00000000, -0.00000000, -0.00000000, -0.00002955}, + {0.01861954, -0.09887111, 0.00000000, 0.00000000, 0.00000000, 0.27466501, 0.00000000, 0.00000000, 0.00000000, 0.31282042, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00293043, -0.00000000, -0.00000000, 0.00000000, -0.00002955, -0.00000000, -0.00000000, 0.00000000, 0.00000431, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00293043, -0.00000000, 0.00000000, -0.00000000, -0.00002955, -0.00000000, 0.00000000, 0.00000000, 0.00000431, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00293043, 0.00000000, -0.00000000, -0.00000000, -0.00002955, 0.00000000, 0.00000000, 0.00000000, 0.00000431}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(12): { + tensor_t atom_dm{ + {2.12462115, -0.52797096, 0.00000000, 0.00000000, 0.00000000, 0.04120792, 0.00000000, 0.00000000, 0.00000000, 0.05355548, 0.00000000, 0.00000000, 0.00000000}, + {-0.52797096, 2.24080563, 0.00000000, 0.00000000, 0.00000000, -0.24760882, 0.00000000, 0.00000000, 0.00000000, -0.27500828, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.98049259, 0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, 0.00000000, -0.01277885, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.98049259, 0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, -0.00000000, -0.01277885, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98049259, 0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, -0.00000000, -0.00000000, -0.01277885}, + {0.04120792, -0.24760882, 0.00000000, 0.00000000, 0.00000000, 0.52905930, 0.00000000, 0.00000000, 0.00000000, 0.56826481, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, 0.00000000, 0.00104428, 0.00000000, 0.00000000, 0.00000000, -0.00029344, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, 0.00000000, 0.00104428, 0.00000000, 0.00000000, -0.00000000, -0.00029344, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, 0.00000000, 0.00104428, 0.00000000, -0.00000000, -0.00000000, -0.00029344}, + {0.05355548, -0.27500828, 0.00000000, 0.00000000, 0.00000000, 0.56826481, 0.00000000, 0.00000000, 0.00000000, 0.61043956, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.01277885, -0.00000000, -0.00000000, 0.00000000, -0.00029344, -0.00000000, -0.00000000, 0.00000000, 0.00008245, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.01277885, -0.00000000, 0.00000000, -0.00000000, -0.00029344, -0.00000000, 0.00000000, 0.00000000, 0.00008245, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01277885, 0.00000000, -0.00000000, -0.00000000, -0.00029344, 0.00000000, 0.00000000, 0.00000000, 0.00008245}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(13): { + tensor_t atom_dm{ + {2.13445866, -0.55387399, 0.00000000, 0.00000000, 0.00000000, 0.06687368, 0.00000000, 0.00000000, 0.00000000, 0.05141716, 0.00000000, 0.00000000, 0.00000000}, + {-0.55387399, 2.28521007, 0.00000000, 0.00000000, 0.00000000, -0.36278384, 0.00000000, 0.00000000, 0.00000000, -0.24191748, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.99217823, 0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, 0.00000000, -0.04552572, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.99217823, 0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, -0.00000000, -0.04552572, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99217823, 0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, -0.00000000, -0.00000000, -0.04552572}, + {0.06687368, -0.36278384, 0.00000000, 0.00000000, 0.00000000, 0.87320626, 0.00000000, 0.00000000, 0.00000000, 0.55229566, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, 0.00000000, 0.10492279, 0.00000000, 0.00000000, 0.00000000, 0.10334563, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, 0.00000000, 0.10492279, 0.00000000, 0.00000000, 0.00000000, 0.10334563, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, 0.00000000, 0.10492279, 0.00000000, 0.00000000, 0.00000000, 0.10334563}, + {0.05141716, -0.24191748, 0.00000000, 0.00000000, 0.00000000, 0.55229566, 0.00000000, 0.00000000, 0.00000000, 0.34941343, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.04552572, -0.00000000, -0.00000000, 0.00000000, 0.10334563, 0.00000000, 0.00000000, 0.00000000, 0.10306869, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.04552572, -0.00000000, 0.00000000, 0.00000000, 0.10334563, 0.00000000, 0.00000000, 0.00000000, 0.10306869, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04552572, 0.00000000, 0.00000000, 0.00000000, 0.10334563, 0.00000000, 0.00000000, 0.00000000, 0.10306869}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(14): { + tensor_t atom_dm{ + {2.14314423, -0.57605207, 0.00000000, 0.00000000, 0.00000000, 0.07706892, 0.00000000, 0.00000000, 0.00000000, 0.05843036, 0.00000000, 0.00000000, 0.00000000}, + {-0.57605207, 2.32088566, 0.00000000, 0.00000000, 0.00000000, -0.40002369, 0.00000000, 0.00000000, 0.00000000, -0.26178464, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.00970621, 0.00000000, 0.00000000, 0.00000000, -0.04906751, -0.00000000, -0.00000000, 0.00000000, -0.08474037, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.00970621, 0.00000000, 0.00000000, -0.00000000, -0.04906751, -0.00000000, 0.00000000, -0.00000000, -0.08474037, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00970621, 0.00000000, -0.00000000, -0.00000000, -0.04906751, 0.00000000, -0.00000000, -0.00000000, -0.08474037}, + {0.07706892, -0.40002369, 0.00000000, 0.00000000, 0.00000000, 0.91846213, 0.00000000, 0.00000000, 0.00000000, 0.55079957, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.04906751, -0.00000000, -0.00000000, 0.00000000, 0.25818158, 0.00000000, 0.00000000, 0.00000000, 0.20623976, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.04906751, -0.00000000, 0.00000000, 0.00000000, 0.25818158, 0.00000000, 0.00000000, 0.00000000, 0.20623976, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04906751, 0.00000000, 0.00000000, 0.00000000, 0.25818158, 0.00000000, 0.00000000, 0.00000000, 0.20623976}, + {0.05843036, -0.26178464, 0.00000000, 0.00000000, 0.00000000, 0.55079957, 0.00000000, 0.00000000, 0.00000000, 0.33055877, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.08474037, -0.00000000, -0.00000000, 0.00000000, 0.20623976, 0.00000000, 0.00000000, 0.00000000, 0.16578471, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.08474037, -0.00000000, 0.00000000, 0.00000000, 0.20623976, 0.00000000, 0.00000000, 0.00000000, 0.16578471, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.08474037, 0.00000000, 0.00000000, 0.00000000, 0.20623976, 0.00000000, 0.00000000, 0.00000000, 0.16578471}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(15): { + tensor_t atom_dm{ + {2.15074644, -0.59576899, 0.00000000, 0.00000000, 0.00000000, 0.08934378, 0.00000000, 0.00000000, 0.00000000, 0.06045363, 0.00000000, 0.00000000, 0.00000000}, + {-0.59576899, 2.35812667, 0.00000000, 0.00000000, 0.00000000, -0.45513277, 0.00000000, 0.00000000, 0.00000000, -0.26442064, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.03890792, 0.00000000, 0.00000000, 0.00000000, -0.12862884, -0.00000000, -0.00000000, 0.00000000, -0.11930226, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.03890792, 0.00000000, 0.00000000, -0.00000000, -0.12862884, -0.00000000, 0.00000000, -0.00000000, -0.11930226, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.03890792, 0.00000000, -0.00000000, -0.00000000, -0.12862884, 0.00000000, -0.00000000, -0.00000000, -0.11930226}, + {0.08934378, -0.45513277, 0.00000000, 0.00000000, 0.00000000, 1.00944435, 0.00000000, 0.00000000, 0.00000000, 0.53932102, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.12862884, -0.00000000, -0.00000000, 0.00000000, 0.45778516, 0.00000000, 0.00000000, 0.00000000, 0.30233073, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.12862884, -0.00000000, 0.00000000, 0.00000000, 0.45778516, 0.00000000, 0.00000000, 0.00000000, 0.30233073, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.12862884, 0.00000000, 0.00000000, 0.00000000, 0.45778516, 0.00000000, 0.00000000, 0.00000000, 0.30233073}, + {0.06045363, -0.26442064, 0.00000000, 0.00000000, 0.00000000, 0.53932102, 0.00000000, 0.00000000, 0.00000000, 0.28838183, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.11930226, -0.00000000, -0.00000000, 0.00000000, 0.30233073, 0.00000000, 0.00000000, 0.00000000, 0.20025469, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.11930226, -0.00000000, 0.00000000, 0.00000000, 0.30233073, 0.00000000, 0.00000000, 0.00000000, 0.20025469, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.11930226, 0.00000000, 0.00000000, 0.00000000, 0.30233073, 0.00000000, 0.00000000, 0.00000000, 0.20025469}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(16): { + tensor_t atom_dm{ + {2.15806283, -0.61358860, 0.00000000, 0.00000000, 0.00000000, 0.10112096, 0.00000000, 0.00000000, 0.00000000, 0.05902638, 0.00000000, 0.00000000, 0.00000000}, + {-0.61358860, 2.38784530, 0.00000000, 0.00000000, 0.00000000, -0.51004517, 0.00000000, 0.00000000, 0.00000000, -0.25393646, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.07051677, 0.00000000, 0.00000000, 0.00000000, -0.21823564, -0.00000000, -0.00000000, 0.00000000, -0.15457729, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.07051677, 0.00000000, 0.00000000, -0.00000000, -0.21823564, -0.00000000, 0.00000000, -0.00000000, -0.15457729, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07051677, 0.00000000, -0.00000000, -0.00000000, -0.21823564, 0.00000000, -0.00000000, -0.00000000, -0.15457729}, + {0.10112096, -0.51004517, 0.00000000, 0.00000000, 0.00000000, 1.15607984, 0.00000000, 0.00000000, 0.00000000, 0.51002739, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.21823564, -0.00000000, -0.00000000, 0.00000000, 0.70781815, 0.00000000, 0.00000000, 0.00000000, 0.39104074, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.21823564, -0.00000000, 0.00000000, 0.00000000, 0.70781815, 0.00000000, 0.00000000, 0.00000000, 0.39104074, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.21823564, 0.00000000, 0.00000000, 0.00000000, 0.70781815, 0.00000000, 0.00000000, 0.00000000, 0.39104074}, + {0.05902638, -0.25393646, 0.00000000, 0.00000000, 0.00000000, 0.51002739, 0.00000000, 0.00000000, 0.00000000, 0.22541850, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.15457729, -0.00000000, -0.00000000, 0.00000000, 0.39104074, 0.00000000, 0.00000000, 0.00000000, 0.21661155, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.15457729, -0.00000000, 0.00000000, 0.00000000, 0.39104074, 0.00000000, 0.00000000, 0.00000000, 0.21661155, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.15457729, 0.00000000, 0.00000000, 0.00000000, 0.39104074, 0.00000000, 0.00000000, 0.00000000, 0.21661155}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(17): { + tensor_t atom_dm{ + {2.16473093, -0.62983925, 0.00000000, 0.00000000, 0.00000000, 0.10826058, 0.00000000, 0.00000000, 0.00000000, 0.06234224, 0.00000000, 0.00000000, 0.00000000}, + {-0.62983925, 2.41487689, 0.00000000, 0.00000000, 0.00000000, -0.53749835, 0.00000000, 0.00000000, 0.00000000, -0.26439108, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.10960023, 0.00000000, 0.00000000, 0.00000000, -0.31406128, -0.00000000, -0.00000000, 0.00000000, -0.19466399, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.10960023, 0.00000000, 0.00000000, -0.00000000, -0.31406128, -0.00000000, 0.00000000, -0.00000000, -0.19466399, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.10960023, 0.00000000, -0.00000000, -0.00000000, -0.31406128, 0.00000000, -0.00000000, -0.00000000, -0.19466399}, + {0.10826058, -0.53749835, 0.00000000, 0.00000000, 0.00000000, 1.17883297, 0.00000000, 0.00000000, 0.00000000, 0.51164821, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.31406128, -0.00000000, -0.00000000, 0.00000000, 0.93057074, 0.00000000, 0.00000000, 0.00000000, 0.48493490, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.31406128, -0.00000000, 0.00000000, 0.00000000, 0.93057074, 0.00000000, 0.00000000, 0.00000000, 0.48493490, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.31406128, 0.00000000, 0.00000000, 0.00000000, 0.93057074, 0.00000000, 0.00000000, 0.00000000, 0.48493490}, + {0.06234224, -0.26439108, 0.00000000, 0.00000000, 0.00000000, 0.51164821, 0.00000000, 0.00000000, 0.00000000, 0.22254091, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.19466399, -0.00000000, -0.00000000, 0.00000000, 0.48493490, 0.00000000, 0.00000000, 0.00000000, 0.25318681, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.19466399, -0.00000000, 0.00000000, 0.00000000, 0.48493490, 0.00000000, 0.00000000, 0.00000000, 0.25318681, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.19466399, 0.00000000, 0.00000000, 0.00000000, 0.48493490, 0.00000000, 0.00000000, 0.00000000, 0.25318681}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(18): { + tensor_t atom_dm{ + {2.17053806, -0.64328526, 0.00000000, 0.00000000, 0.00000000, 0.11132369, 0.00000000, 0.00000000, 0.00000000, 0.06818525, 0.00000000, 0.00000000, 0.00000000}, + {-0.64328526, 2.43234802, 0.00000000, 0.00000000, 0.00000000, -0.54093188, 0.00000000, 0.00000000, 0.00000000, -0.28330644, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.15037811, 0.00000000, 0.00000000, 0.00000000, -0.40731023, -0.00000000, -0.00000000, 0.00000000, -0.24053985, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.15037811, 0.00000000, 0.00000000, -0.00000000, -0.40731023, -0.00000000, 0.00000000, -0.00000000, -0.24053985, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.15037811, 0.00000000, -0.00000000, -0.00000000, -0.40731023, 0.00000000, -0.00000000, -0.00000000, -0.24053985}, + {0.11132369, -0.54093188, 0.00000000, 0.00000000, 0.00000000, 1.14932068, 0.00000000, 0.00000000, 0.00000000, 0.52521571, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.40731023, -0.00000000, -0.00000000, 0.00000000, 1.13413850, 0.00000000, 0.00000000, 0.00000000, 0.58407620, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.40731023, -0.00000000, 0.00000000, 0.00000000, 1.13413850, 0.00000000, 0.00000000, 0.00000000, 0.58407620, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.40731023, 0.00000000, 0.00000000, 0.00000000, 1.13413850, 0.00000000, 0.00000000, 0.00000000, 0.58407620}, + {0.06818525, -0.28330644, 0.00000000, 0.00000000, 0.00000000, 0.52521571, 0.00000000, 0.00000000, 0.00000000, 0.24063973, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.24053985, -0.00000000, -0.00000000, 0.00000000, 0.58407620, 0.00000000, 0.00000000, 0.00000000, 0.30126924, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.24053985, -0.00000000, 0.00000000, 0.00000000, 0.58407620, 0.00000000, 0.00000000, 0.00000000, 0.30126924, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.24053985, 0.00000000, 0.00000000, 0.00000000, 0.58407620, 0.00000000, 0.00000000, 0.00000000, 0.30126924}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(19): { + tensor_t atom_dm{ + {2.17075362, -0.64817589, 0.00000000, 0.00000000, 0.00000000, -0.19576505, 0.00000000, 0.00000000, 0.00000000, -0.00901556, 0.00000000, 0.00000000, 0.00000000, -0.00905588, 0.00000000, 0.00000000, 0.00000000}, + {-0.64817589, 2.46669358, 0.00000000, 0.00000000, 0.00000000, 0.85557088, 0.00000000, 0.00000000, 0.00000000, 0.04598118, 0.00000000, 0.00000000, 0.00000000, 0.03632534, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.19032233, 0.00000000, 0.00000000, 0.00000000, -0.64544192, -0.00000000, -0.00000000, 0.00000000, -0.00354418, -0.00000000, -0.00000000, 0.00000000, 0.00120392, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.19032233, 0.00000000, 0.00000000, -0.00000000, -0.64544192, -0.00000000, 0.00000000, -0.00000000, -0.00354418, -0.00000000, 0.00000000, 0.00000000, 0.00120392, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19032233, 0.00000000, -0.00000000, -0.00000000, -0.64544192, 0.00000000, -0.00000000, -0.00000000, -0.00354418, 0.00000000, 0.00000000, 0.00000000, 0.00120392}, + {-0.19576505, 0.85557088, 0.00000000, 0.00000000, 0.00000000, 2.34220941, 0.00000000, 0.00000000, 0.00000000, 0.14859480, 0.00000000, 0.00000000, 0.00000000, 0.10404991, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.64544192, -0.00000000, -0.00000000, 0.00000000, 2.18998711, 0.00000000, 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00195170, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.64544192, -0.00000000, 0.00000000, 0.00000000, 2.18998711, 0.00000000, 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00195170, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.64544192, 0.00000000, 0.00000000, 0.00000000, 2.18998711, 0.00000000, 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00195170}, + {-0.00901556, 0.04598118, 0.00000000, 0.00000000, 0.00000000, 0.14859480, 0.00000000, 0.00000000, 0.00000000, 0.37127451, 0.00000000, 0.00000000, 0.00000000, 0.26993907, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00354418, -0.00000000, -0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00000586, 0.00000000, 0.00000000, 0.00000000, -0.00000253, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00354418, -0.00000000, 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00000586, 0.00000000, 0.00000000, -0.00000000, -0.00000253, -0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00354418, 0.00000000, 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00000586, 0.00000000, -0.00000000, -0.00000000, -0.00000253}, + {-0.00905588, 0.03632534, 0.00000000, 0.00000000, 0.00000000, 0.10404991, 0.00000000, 0.00000000, 0.00000000, 0.26993907, 0.00000000, 0.00000000, 0.00000000, 0.19627923, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00120392, 0.00000000, 0.00000000, 0.00000000, 0.00195170, 0.00000000, 0.00000000, 0.00000000, -0.00000253, -0.00000000, -0.00000000, 0.00000000, 0.00000332, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00120392, 0.00000000, 0.00000000, 0.00000000, 0.00195170, 0.00000000, 0.00000000, -0.00000000, -0.00000253, -0.00000000, 0.00000000, 0.00000000, 0.00000332, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00120392, 0.00000000, 0.00000000, 0.00000000, 0.00195170, 0.00000000, -0.00000000, -0.00000000, -0.00000253, 0.00000000, 0.00000000, 0.00000000, 0.00000332}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(20): { + tensor_t atom_dm{ + {2.17646461, 0.66513016, 0.00000000, 0.00000000, 0.00000000, -0.21743523, 0.00000000, 0.00000000, 0.00000000, -0.02477063, 0.00000000, 0.00000000, 0.00000000, -0.02503432, 0.00000000, 0.00000000, 0.00000000}, + {0.66513016, 2.51466945, 0.00000000, 0.00000000, 0.00000000, -0.94564182, 0.00000000, 0.00000000, 0.00000000, -0.11685740, 0.00000000, 0.00000000, 0.00000000, -0.10338813, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.21696561, 0.00000000, 0.00000000, 0.00000000, -0.69559339, -0.00000000, -0.00000000, 0.00000000, -0.00447026, -0.00000000, -0.00000000, 0.00000000, 0.00149519, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.21696561, 0.00000000, 0.00000000, -0.00000000, -0.69559339, -0.00000000, 0.00000000, -0.00000000, -0.00447026, -0.00000000, 0.00000000, 0.00000000, 0.00149519, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21696561, 0.00000000, -0.00000000, -0.00000000, -0.69559339, 0.00000000, -0.00000000, -0.00000000, -0.00447026, 0.00000000, 0.00000000, 0.00000000, 0.00149519}, + {-0.21743523, -0.94564182, 0.00000000, 0.00000000, 0.00000000, 2.50334293, 0.00000000, 0.00000000, 0.00000000, 0.36230806, 0.00000000, 0.00000000, 0.00000000, 0.30163017, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.69559339, -0.00000000, -0.00000000, 0.00000000, 2.21686214, 0.00000000, 0.00000000, 0.00000000, -0.00083393, -0.00000000, -0.00000000, 0.00000000, 0.00313466, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.69559339, -0.00000000, 0.00000000, 0.00000000, 2.21686214, 0.00000000, 0.00000000, -0.00000000, -0.00083393, -0.00000000, 0.00000000, 0.00000000, 0.00313466, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.69559339, 0.00000000, 0.00000000, 0.00000000, 2.21686214, 0.00000000, -0.00000000, -0.00000000, -0.00083393, 0.00000000, 0.00000000, 0.00000000, 0.00313466}, + {-0.02477063, -0.11685740, 0.00000000, 0.00000000, 0.00000000, 0.36230806, 0.00000000, 0.00000000, 0.00000000, 0.67439152, 0.00000000, 0.00000000, 0.00000000, 0.57244104, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00447026, -0.00000000, -0.00000000, 0.00000000, -0.00083393, -0.00000000, -0.00000000, 0.00000000, 0.00001152, 0.00000000, 0.00000000, 0.00000000, -0.00000705, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00447026, -0.00000000, 0.00000000, -0.00000000, -0.00083393, -0.00000000, 0.00000000, 0.00000000, 0.00001152, 0.00000000, 0.00000000, -0.00000000, -0.00000705, -0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00447026, 0.00000000, -0.00000000, -0.00000000, -0.00083393, 0.00000000, 0.00000000, 0.00000000, 0.00001152, 0.00000000, -0.00000000, -0.00000000, -0.00000705}, + {-0.02503432, -0.10338813, 0.00000000, 0.00000000, 0.00000000, 0.30163017, 0.00000000, 0.00000000, 0.00000000, 0.57244104, 0.00000000, 0.00000000, 0.00000000, 0.48594113, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00149519, 0.00000000, 0.00000000, 0.00000000, 0.00313466, 0.00000000, 0.00000000, 0.00000000, -0.00000705, -0.00000000, -0.00000000, 0.00000000, 0.00000751, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00149519, 0.00000000, 0.00000000, 0.00000000, 0.00313466, 0.00000000, 0.00000000, -0.00000000, -0.00000705, -0.00000000, 0.00000000, 0.00000000, 0.00000751, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00149519, 0.00000000, 0.00000000, 0.00000000, 0.00313466, 0.00000000, -0.00000000, -0.00000000, -0.00000705, 0.00000000, 0.00000000, 0.00000000, 0.00000751}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(21): { + tensor_t atom_dm{ + {2.18057676, 0.67293203, 0.00000000, 0.00000000, 0.00000000, -0.22499314, 0.00000000, 0.00000000, 0.00000000, 0.02494216, 0.00000000, 0.00000000, 0.00000000, -0.02667499, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.67293203, 2.51282899, 0.00000000, 0.00000000, 0.00000000, -0.93831437, 0.00000000, 0.00000000, 0.00000000, 0.11255612, 0.00000000, 0.00000000, 0.00000000, -0.10598924, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.22330994, 0.00000000, 0.00000000, 0.00000000, -0.70540345, -0.00000000, -0.00000000, 0.00000000, -0.00473912, -0.00000000, -0.00000000, 0.00000000, 0.00076517, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.22330994, 0.00000000, 0.00000000, -0.00000000, -0.70540345, -0.00000000, 0.00000000, -0.00000000, -0.00473912, -0.00000000, 0.00000000, 0.00000000, 0.00076517, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22330994, 0.00000000, -0.00000000, -0.00000000, -0.70540345, 0.00000000, -0.00000000, -0.00000000, -0.00473912, 0.00000000, 0.00000000, 0.00000000, 0.00076517, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.22499314, -0.93831437, 0.00000000, 0.00000000, 0.00000000, 2.49629975, 0.00000000, 0.00000000, 0.00000000, -0.34989439, 0.00000000, 0.00000000, 0.00000000, 0.31221155, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.70540345, -0.00000000, -0.00000000, 0.00000000, 2.22271326, 0.00000000, 0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00414011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.70540345, -0.00000000, 0.00000000, 0.00000000, 2.22271326, 0.00000000, 0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00414011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.70540345, 0.00000000, 0.00000000, 0.00000000, 2.22271326, 0.00000000, 0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00414011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02494216, 0.11255612, 0.00000000, 0.00000000, 0.00000000, -0.34989439, 0.00000000, 0.00000000, 0.00000000, 0.60988188, 0.00000000, 0.00000000, 0.00000000, -0.57806137, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00473912, -0.00000000, -0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00001028, 0.00000000, 0.00000000, 0.00000000, -0.00000031, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00473912, -0.00000000, 0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00001028, 0.00000000, 0.00000000, -0.00000000, -0.00000031, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00473912, 0.00000000, 0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00001028, 0.00000000, -0.00000000, -0.00000000, -0.00000031, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02667499, -0.10598924, 0.00000000, 0.00000000, 0.00000000, 0.31221155, 0.00000000, 0.00000000, 0.00000000, -0.57806137, 0.00000000, 0.00000000, 0.00000000, 0.54809077, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00076517, 0.00000000, 0.00000000, 0.00000000, 0.00414011, 0.00000000, 0.00000000, 0.00000000, -0.00000031, -0.00000000, -0.00000000, 0.00000000, 0.00000987, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00076517, 0.00000000, 0.00000000, 0.00000000, 0.00414011, 0.00000000, 0.00000000, -0.00000000, -0.00000031, -0.00000000, 0.00000000, 0.00000000, 0.00000987, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00076517, 0.00000000, 0.00000000, 0.00000000, 0.00414011, 0.00000000, -0.00000000, -0.00000000, -0.00000031, 0.00000000, 0.00000000, 0.00000000, 0.00000987, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.10331083, 0.00000000, 0.00000000, -0.05165541, 0.00000000, -0.05165541, 0.06711366, 0.00000000, 0.00000000, -0.03355683, 0.00000000, -0.03355683}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30993248, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30993248, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.05165541, 0.00000000, 0.00000000, 0.10331083, 0.00000000, -0.05165541, -0.03355683, 0.00000000, 0.00000000, 0.06711366, 0.00000000, -0.03355683}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30993248, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.05165541, 0.00000000, 0.00000000, -0.05165541, 0.00000000, 0.10331083, -0.03355683, 0.00000000, 0.00000000, -0.03355683, 0.00000000, 0.06711366}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.06711366, 0.00000000, 0.00000000, -0.03355683, 0.00000000, -0.03355683, 0.04359895, 0.00000000, 0.00000000, -0.02179947, 0.00000000, -0.02179947}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13079684, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13079684, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.03355683, 0.00000000, 0.00000000, 0.06711366, 0.00000000, -0.03355683, -0.02179947, 0.00000000, 0.00000000, 0.04359895, 0.00000000, -0.02179947}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13079684, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.03355683, 0.00000000, 0.00000000, -0.03355683, 0.00000000, 0.06711366, -0.02179947, 0.00000000, 0.00000000, -0.02179947, 0.00000000, 0.04359895}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(22): { + tensor_t atom_dm{ + {2.18411283, 0.68125212, 0.00000000, 0.00000000, 0.00000000, -0.22988141, 0.00000000, 0.00000000, 0.00000000, 0.02485657, 0.00000000, 0.00000000, 0.00000000, -0.02671478, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.68125212, 2.52604868, 0.00000000, 0.00000000, 0.00000000, -0.95265293, 0.00000000, 0.00000000, 0.00000000, 0.11152831, 0.00000000, 0.00000000, 0.00000000, -0.10572976, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.23344839, 0.00000000, 0.00000000, 0.00000000, -0.72249845, -0.00000000, -0.00000000, 0.00000000, -0.00387160, -0.00000000, -0.00000000, 0.00000000, 0.00041571, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.23344839, 0.00000000, 0.00000000, -0.00000000, -0.72249845, -0.00000000, 0.00000000, -0.00000000, -0.00387160, -0.00000000, 0.00000000, 0.00000000, 0.00041571, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23344839, 0.00000000, -0.00000000, -0.00000000, -0.72249845, 0.00000000, -0.00000000, -0.00000000, -0.00387160, 0.00000000, 0.00000000, 0.00000000, 0.00041571, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.22988141, -0.95265293, 0.00000000, 0.00000000, 0.00000000, 2.49836878, 0.00000000, 0.00000000, 0.00000000, -0.34164215, 0.00000000, 0.00000000, 0.00000000, 0.30680701, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.72249845, -0.00000000, -0.00000000, 0.00000000, 2.23292471, 0.00000000, 0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, 0.00436314, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.72249845, -0.00000000, 0.00000000, 0.00000000, 2.23292471, 0.00000000, 0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, 0.00436314, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.72249845, 0.00000000, 0.00000000, 0.00000000, 2.23292471, 0.00000000, 0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, 0.00436314, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02485657, 0.11152831, 0.00000000, 0.00000000, 0.00000000, -0.34164215, 0.00000000, 0.00000000, 0.00000000, 0.60320424, 0.00000000, 0.00000000, 0.00000000, -0.57784286, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00387160, -0.00000000, -0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, 0.00000686, 0.00000000, 0.00000000, 0.00000000, -0.00000195, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00387160, -0.00000000, 0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, 0.00000686, 0.00000000, 0.00000000, -0.00000000, -0.00000195, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00387160, 0.00000000, 0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, 0.00000686, 0.00000000, -0.00000000, -0.00000000, -0.00000195, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02671478, -0.10572976, 0.00000000, 0.00000000, 0.00000000, 0.30680701, 0.00000000, 0.00000000, 0.00000000, -0.57784286, 0.00000000, 0.00000000, 0.00000000, 0.55375529, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00041571, 0.00000000, 0.00000000, 0.00000000, 0.00436314, 0.00000000, 0.00000000, 0.00000000, -0.00000195, -0.00000000, -0.00000000, 0.00000000, 0.00001020, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00041571, 0.00000000, 0.00000000, 0.00000000, 0.00436314, 0.00000000, 0.00000000, -0.00000000, -0.00000195, -0.00000000, 0.00000000, 0.00000000, 0.00001020, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00041571, 0.00000000, 0.00000000, 0.00000000, 0.00436314, 0.00000000, -0.00000000, -0.00000000, -0.00000195, 0.00000000, 0.00000000, 0.00000000, 0.00001020, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20551915, 0.00000000, 0.00000000, -0.10275958, 0.00000000, -0.10275958, 0.13342132, 0.00000000, 0.00000000, -0.06671066, 0.00000000, -0.06671066}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61655746, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61655746, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.10275958, 0.00000000, 0.00000000, 0.20551915, 0.00000000, -0.10275958, -0.06671066, 0.00000000, 0.00000000, 0.13342132, 0.00000000, -0.06671066}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61655746, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.10275958, 0.00000000, 0.00000000, -0.10275958, 0.00000000, 0.20551915, -0.06671066, 0.00000000, 0.00000000, -0.06671066, 0.00000000, 0.13342132}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13342132, 0.00000000, 0.00000000, -0.06671066, 0.00000000, -0.06671066, 0.08661601, 0.00000000, 0.00000000, -0.04330800, 0.00000000, -0.04330800}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25984803, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25984803, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.06671066, 0.00000000, 0.00000000, 0.13342132, 0.00000000, -0.06671066, -0.04330800, 0.00000000, 0.00000000, 0.08661601, 0.00000000, -0.04330800}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25984803, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.06671066, 0.00000000, 0.00000000, -0.06671066, 0.00000000, 0.13342132, -0.04330800, 0.00000000, 0.00000000, -0.04330800, 0.00000000, 0.08661601}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(23): { + tensor_t atom_dm{ + {2.18728872, 0.68855596, 0.00000000, 0.00000000, 0.00000000, -0.23382772, 0.00000000, 0.00000000, 0.00000000, 0.02458803, 0.00000000, 0.00000000, 0.00000000, -0.02663872, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.68855596, 2.53687967, 0.00000000, 0.00000000, 0.00000000, -0.96356003, 0.00000000, 0.00000000, 0.00000000, 0.10969846, 0.00000000, 0.00000000, 0.00000000, -0.10501833, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.24174391, 0.00000000, 0.00000000, 0.00000000, -0.73650277, -0.00000000, -0.00000000, 0.00000000, -0.00335282, -0.00000000, -0.00000000, 0.00000000, 0.00023411, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.24174391, 0.00000000, 0.00000000, -0.00000000, -0.73650277, -0.00000000, 0.00000000, -0.00000000, -0.00335282, -0.00000000, 0.00000000, 0.00000000, 0.00023411, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24174391, 0.00000000, -0.00000000, -0.00000000, -0.73650277, 0.00000000, -0.00000000, -0.00000000, -0.00335282, 0.00000000, 0.00000000, 0.00000000, 0.00023411, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.23382772, -0.96356003, 0.00000000, 0.00000000, 0.00000000, 2.49820828, 0.00000000, 0.00000000, 0.00000000, -0.33236583, 0.00000000, 0.00000000, 0.00000000, 0.30118427, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.73650277, -0.00000000, -0.00000000, 0.00000000, 2.24143504, 0.00000000, 0.00000000, 0.00000000, -0.00003145, -0.00000000, -0.00000000, 0.00000000, 0.00437550, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.73650277, -0.00000000, 0.00000000, 0.00000000, 2.24143504, 0.00000000, 0.00000000, -0.00000000, -0.00003145, -0.00000000, 0.00000000, 0.00000000, 0.00437550, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.73650277, 0.00000000, 0.00000000, 0.00000000, 2.24143504, 0.00000000, -0.00000000, -0.00000000, -0.00003145, 0.00000000, 0.00000000, 0.00000000, 0.00437550, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02458803, 0.10969846, 0.00000000, 0.00000000, 0.00000000, -0.33236583, 0.00000000, 0.00000000, 0.00000000, 0.59583087, 0.00000000, 0.00000000, 0.00000000, -0.57738275, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00335282, -0.00000000, -0.00000000, 0.00000000, -0.00003145, -0.00000000, -0.00000000, 0.00000000, 0.00000566, 0.00000000, 0.00000000, 0.00000000, -0.00000287, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00335282, -0.00000000, 0.00000000, -0.00000000, -0.00003145, -0.00000000, 0.00000000, 0.00000000, 0.00000566, 0.00000000, 0.00000000, -0.00000000, -0.00000287, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00335282, 0.00000000, -0.00000000, -0.00000000, -0.00003145, 0.00000000, 0.00000000, 0.00000000, 0.00000566, 0.00000000, -0.00000000, -0.00000000, -0.00000287, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02663872, -0.10501833, 0.00000000, 0.00000000, 0.00000000, 0.30118427, 0.00000000, 0.00000000, 0.00000000, -0.57738275, 0.00000000, 0.00000000, 0.00000000, 0.55972051, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00023411, 0.00000000, 0.00000000, 0.00000000, 0.00437550, 0.00000000, 0.00000000, 0.00000000, -0.00000287, -0.00000000, -0.00000000, 0.00000000, 0.00000994, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00023411, 0.00000000, 0.00000000, 0.00000000, 0.00437550, 0.00000000, 0.00000000, -0.00000000, -0.00000287, -0.00000000, 0.00000000, 0.00000000, 0.00000994, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00023411, 0.00000000, 0.00000000, 0.00000000, 0.00437550, 0.00000000, -0.00000000, -0.00000000, -0.00000287, 0.00000000, 0.00000000, 0.00000000, 0.00000994, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31153897, 0.00000000, 0.00000000, -0.15576948, 0.00000000, -0.15576948, 0.19907557, 0.00000000, 0.00000000, -0.09953779, 0.00000000, -0.09953779}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.93461691, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.59722672, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.93461691, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.59722672, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.15576948, 0.00000000, 0.00000000, 0.31153897, 0.00000000, -0.15576948, -0.09953779, 0.00000000, 0.00000000, 0.19907557, 0.00000000, -0.09953779}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.93461691, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.59722672, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.15576948, 0.00000000, 0.00000000, -0.15576948, 0.00000000, 0.31153897, -0.09953779, 0.00000000, 0.00000000, -0.09953779, 0.00000000, 0.19907557}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.19907557, 0.00000000, 0.00000000, -0.09953779, 0.00000000, -0.09953779, 0.12721068, 0.00000000, 0.00000000, -0.06360534, 0.00000000, -0.06360534}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.59722672, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.38163204, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.59722672, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.38163204, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.09953779, 0.00000000, 0.00000000, 0.19907557, 0.00000000, -0.09953779, -0.06360534, 0.00000000, 0.00000000, 0.12721068, 0.00000000, -0.06360534}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.59722672, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.38163204, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.09953779, 0.00000000, 0.00000000, -0.09953779, 0.00000000, 0.19907557, -0.06360534, 0.00000000, 0.00000000, -0.06360534, 0.00000000, 0.12721068}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(24): { + tensor_t atom_dm{ + {2.19015834, 0.69508781, 0.00000000, 0.00000000, 0.00000000, -0.23717009, 0.00000000, 0.00000000, 0.00000000, 0.02426261, 0.00000000, 0.00000000, 0.00000000, -0.02645896, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.69508781, 2.54636697, 0.00000000, 0.00000000, 0.00000000, -0.97271338, 0.00000000, 0.00000000, 0.00000000, 0.10770838, 0.00000000, 0.00000000, 0.00000000, -0.10395776, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.24889481, 0.00000000, 0.00000000, 0.00000000, -0.74850985, -0.00000000, -0.00000000, 0.00000000, -0.00293125, -0.00000000, -0.00000000, 0.00000000, 0.00010044, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.24889481, 0.00000000, 0.00000000, -0.00000000, -0.74850985, -0.00000000, 0.00000000, -0.00000000, -0.00293125, -0.00000000, 0.00000000, 0.00000000, 0.00010044, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24889481, 0.00000000, -0.00000000, -0.00000000, -0.74850985, 0.00000000, -0.00000000, -0.00000000, -0.00293125, 0.00000000, 0.00000000, 0.00000000, 0.00010044, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.23717009, -0.97271338, 0.00000000, 0.00000000, 0.00000000, 2.49718843, 0.00000000, 0.00000000, 0.00000000, -0.32321425, 0.00000000, 0.00000000, 0.00000000, 0.29523103, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.74850985, -0.00000000, -0.00000000, 0.00000000, 2.24879406, 0.00000000, 0.00000000, 0.00000000, -0.00063428, -0.00000000, -0.00000000, 0.00000000, 0.00437137, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.74850985, -0.00000000, 0.00000000, 0.00000000, 2.24879406, 0.00000000, 0.00000000, -0.00000000, -0.00063428, -0.00000000, 0.00000000, 0.00000000, 0.00437137, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.74850985, 0.00000000, 0.00000000, 0.00000000, 2.24879406, 0.00000000, -0.00000000, -0.00000000, -0.00063428, 0.00000000, 0.00000000, 0.00000000, 0.00437137, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02426261, 0.10770838, 0.00000000, 0.00000000, 0.00000000, -0.32321425, 0.00000000, 0.00000000, 0.00000000, 0.58983486, 0.00000000, 0.00000000, 0.00000000, -0.57680703, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00293125, -0.00000000, -0.00000000, 0.00000000, -0.00063428, -0.00000000, -0.00000000, 0.00000000, 0.00000512, 0.00000000, 0.00000000, 0.00000000, -0.00000368, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00293125, -0.00000000, 0.00000000, -0.00000000, -0.00063428, -0.00000000, 0.00000000, 0.00000000, 0.00000512, 0.00000000, 0.00000000, -0.00000000, -0.00000368, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00293125, 0.00000000, -0.00000000, -0.00000000, -0.00063428, 0.00000000, 0.00000000, 0.00000000, 0.00000512, 0.00000000, -0.00000000, -0.00000000, -0.00000368, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02645896, -0.10395776, 0.00000000, 0.00000000, 0.00000000, 0.29523103, 0.00000000, 0.00000000, 0.00000000, -0.57680703, 0.00000000, 0.00000000, 0.00000000, 0.56427984, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00010044, 0.00000000, 0.00000000, 0.00000000, 0.00437137, 0.00000000, 0.00000000, 0.00000000, -0.00000368, -0.00000000, -0.00000000, 0.00000000, 0.00000971, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00010044, 0.00000000, 0.00000000, 0.00000000, 0.00437137, 0.00000000, 0.00000000, -0.00000000, -0.00000368, -0.00000000, 0.00000000, 0.00000000, 0.00000971, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00010044, 0.00000000, 0.00000000, 0.00000000, 0.00437137, 0.00000000, -0.00000000, -0.00000000, -0.00000368, 0.00000000, 0.00000000, 0.00000000, 0.00000971, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42011963, 0.00000000, 0.00000000, -0.21005982, 0.00000000, -0.21005982, 0.26438110, 0.00000000, 0.00000000, -0.13219055, 0.00000000, -0.13219055}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.26035890, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.79314330, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.26035890, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.79314330, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.21005982, 0.00000000, 0.00000000, 0.42011963, 0.00000000, -0.21005982, -0.13219055, 0.00000000, 0.00000000, 0.26438110, 0.00000000, -0.13219055}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.26035890, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.79314330, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.21005982, 0.00000000, 0.00000000, -0.21005982, 0.00000000, 0.42011963, -0.13219055, 0.00000000, 0.00000000, -0.13219055, 0.00000000, 0.26438110}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.26438110, 0.00000000, 0.00000000, -0.13219055, 0.00000000, -0.13219055, 0.16637491, 0.00000000, 0.00000000, -0.08318745, 0.00000000, -0.08318745}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.79314330, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.49912473, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.79314330, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.49912473, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.13219055, 0.00000000, 0.00000000, 0.26438110, 0.00000000, -0.13219055, -0.08318745, 0.00000000, 0.00000000, 0.16637491, 0.00000000, -0.08318745}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.79314330, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.49912473, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.13219055, 0.00000000, 0.00000000, -0.13219055, 0.00000000, 0.26438110, -0.08318745, 0.00000000, 0.00000000, -0.08318745, 0.00000000, 0.16637491}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(25): { + tensor_t atom_dm{ + {2.19276495, 0.70087164, 0.00000000, 0.00000000, 0.00000000, -0.23984977, 0.00000000, 0.00000000, 0.00000000, 0.02397536, 0.00000000, 0.00000000, 0.00000000, -0.02603868, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.70087164, 2.55401188, 0.00000000, 0.00000000, 0.00000000, -0.97926427, 0.00000000, 0.00000000, 0.00000000, 0.10587984, 0.00000000, 0.00000000, 0.00000000, -0.10200291, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.25469775, 0.00000000, 0.00000000, 0.00000000, -0.75894106, -0.00000000, -0.00000000, 0.00000000, -0.00214005, -0.00000000, -0.00000000, 0.00000000, -0.00030432, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.25469775, 0.00000000, 0.00000000, -0.00000000, -0.75894106, -0.00000000, 0.00000000, -0.00000000, -0.00214005, -0.00000000, 0.00000000, -0.00000000, -0.00030432, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25469775, 0.00000000, -0.00000000, -0.00000000, -0.75894106, 0.00000000, -0.00000000, -0.00000000, -0.00214005, 0.00000000, -0.00000000, -0.00000000, -0.00030432, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.23984977, -0.97926427, 0.00000000, 0.00000000, 0.00000000, 2.49424162, 0.00000000, 0.00000000, 0.00000000, -0.31489061, 0.00000000, 0.00000000, 0.00000000, 0.28716757, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.75894106, -0.00000000, -0.00000000, 0.00000000, 2.25396735, 0.00000000, 0.00000000, 0.00000000, -0.00341220, -0.00000000, -0.00000000, 0.00000000, 0.00570931, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.75894106, -0.00000000, 0.00000000, 0.00000000, 2.25396735, 0.00000000, 0.00000000, -0.00000000, -0.00341220, -0.00000000, 0.00000000, 0.00000000, 0.00570931, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.75894106, 0.00000000, 0.00000000, 0.00000000, 2.25396735, 0.00000000, -0.00000000, -0.00000000, -0.00341220, 0.00000000, 0.00000000, 0.00000000, 0.00570931, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02397536, 0.10587984, 0.00000000, 0.00000000, 0.00000000, -0.31489061, 0.00000000, 0.00000000, 0.00000000, 0.58725897, 0.00000000, 0.00000000, 0.00000000, -0.57596605, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00214005, -0.00000000, -0.00000000, 0.00000000, -0.00341220, -0.00000000, -0.00000000, 0.00000000, 0.00001058, 0.00000000, 0.00000000, 0.00000000, -0.00001131, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00214005, -0.00000000, 0.00000000, -0.00000000, -0.00341220, -0.00000000, 0.00000000, 0.00000000, 0.00001058, 0.00000000, 0.00000000, -0.00000000, -0.00001131, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00214005, 0.00000000, -0.00000000, -0.00000000, -0.00341220, 0.00000000, 0.00000000, 0.00000000, 0.00001058, 0.00000000, -0.00000000, -0.00000000, -0.00001131, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02603868, -0.10200291, 0.00000000, 0.00000000, 0.00000000, 0.28716757, 0.00000000, 0.00000000, 0.00000000, -0.57596605, 0.00000000, 0.00000000, 0.00000000, 0.56511700, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00030432, -0.00000000, -0.00000000, 0.00000000, 0.00570931, 0.00000000, 0.00000000, 0.00000000, -0.00001131, -0.00000000, -0.00000000, 0.00000000, 0.00001577, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00030432, -0.00000000, 0.00000000, 0.00000000, 0.00570931, 0.00000000, 0.00000000, -0.00000000, -0.00001131, -0.00000000, 0.00000000, 0.00000000, 0.00001577, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00030432, 0.00000000, 0.00000000, 0.00000000, 0.00570931, 0.00000000, -0.00000000, -0.00000000, -0.00001131, 0.00000000, 0.00000000, 0.00000000, 0.00001577, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52743772, 0.00000000, 0.00000000, -0.26371886, 0.00000000, -0.26371886, 0.32979936, 0.00000000, 0.00000000, -0.16489968, 0.00000000, -0.16489968}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.58231317, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.98939808, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.58231317, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.98939808, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.26371886, 0.00000000, 0.00000000, 0.52743772, 0.00000000, -0.26371886, -0.16489968, 0.00000000, 0.00000000, 0.32979936, 0.00000000, -0.16489968}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.58231317, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.98939808, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.26371886, 0.00000000, 0.00000000, -0.26371886, 0.00000000, 0.52743772, -0.16489968, 0.00000000, 0.00000000, -0.16489968, 0.00000000, 0.32979936}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.32979936, 0.00000000, 0.00000000, -0.16489968, 0.00000000, -0.16489968, 0.20621888, 0.00000000, 0.00000000, -0.10310944, 0.00000000, -0.10310944}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.98939808, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61865664, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.98939808, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61865664, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.16489968, 0.00000000, 0.00000000, 0.32979936, 0.00000000, -0.16489968, -0.10310944, 0.00000000, 0.00000000, 0.20621888, 0.00000000, -0.10310944}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.98939808, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61865664, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.16489968, 0.00000000, 0.00000000, -0.16489968, 0.00000000, 0.32979936, -0.10310944, 0.00000000, 0.00000000, -0.10310944, 0.00000000, 0.20621888}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(26): { + tensor_t atom_dm{ + {2.19512522, 0.70632948, 0.00000000, 0.00000000, 0.00000000, -0.24286517, 0.00000000, 0.00000000, 0.00000000, 0.02299704, 0.00000000, 0.00000000, 0.00000000, -0.02670220, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.70632948, 2.56275066, 0.00000000, 0.00000000, 0.00000000, -0.98831142, 0.00000000, 0.00000000, 0.00000000, 0.10153969, 0.00000000, 0.00000000, 0.00000000, -0.10455076, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.26081211, 0.00000000, 0.00000000, 0.00000000, -0.76887255, -0.00000000, -0.00000000, 0.00000000, -0.00300773, -0.00000000, -0.00000000, 0.00000000, 0.00012237, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.26081211, 0.00000000, 0.00000000, -0.00000000, -0.76887255, -0.00000000, 0.00000000, -0.00000000, -0.00300773, -0.00000000, 0.00000000, 0.00000000, 0.00012237, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26081211, 0.00000000, -0.00000000, -0.00000000, -0.76887255, 0.00000000, -0.00000000, -0.00000000, -0.00300773, 0.00000000, 0.00000000, 0.00000000, 0.00012237, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.24286517, -0.98831142, 0.00000000, 0.00000000, 0.00000000, 2.49539179, 0.00000000, 0.00000000, 0.00000000, -0.29969789, 0.00000000, 0.00000000, 0.00000000, 0.29189225, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.76887255, -0.00000000, -0.00000000, 0.00000000, 2.26084729, 0.00000000, 0.00000000, 0.00000000, -0.00021390, -0.00000000, -0.00000000, 0.00000000, 0.00402145, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.76887255, -0.00000000, 0.00000000, 0.00000000, 2.26084729, 0.00000000, 0.00000000, -0.00000000, -0.00021390, -0.00000000, 0.00000000, 0.00000000, 0.00402145, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76887255, 0.00000000, 0.00000000, 0.00000000, 2.26084729, 0.00000000, -0.00000000, -0.00000000, -0.00021390, 0.00000000, 0.00000000, 0.00000000, 0.00402145, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02299704, 0.10153969, 0.00000000, 0.00000000, 0.00000000, -0.29969789, 0.00000000, 0.00000000, 0.00000000, 0.55477548, 0.00000000, 0.00000000, 0.00000000, -0.57580946, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00300773, -0.00000000, -0.00000000, 0.00000000, -0.00021390, -0.00000000, -0.00000000, 0.00000000, 0.00000477, 0.00000000, 0.00000000, 0.00000000, -0.00000268, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00300773, -0.00000000, 0.00000000, -0.00000000, -0.00021390, -0.00000000, 0.00000000, 0.00000000, 0.00000477, 0.00000000, 0.00000000, -0.00000000, -0.00000268, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00300773, 0.00000000, -0.00000000, -0.00000000, -0.00021390, 0.00000000, 0.00000000, 0.00000000, 0.00000477, 0.00000000, -0.00000000, -0.00000000, -0.00000268, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02670220, -0.10455076, 0.00000000, 0.00000000, 0.00000000, 0.29189225, 0.00000000, 0.00000000, 0.00000000, -0.57580946, 0.00000000, 0.00000000, 0.00000000, 0.59782382, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00012237, 0.00000000, 0.00000000, 0.00000000, 0.00402145, 0.00000000, 0.00000000, 0.00000000, -0.00000268, -0.00000000, -0.00000000, 0.00000000, 0.00000826, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00012237, 0.00000000, 0.00000000, 0.00000000, 0.00402145, 0.00000000, 0.00000000, -0.00000000, -0.00000268, -0.00000000, 0.00000000, 0.00000000, 0.00000826, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00012237, 0.00000000, 0.00000000, 0.00000000, 0.00402145, 0.00000000, -0.00000000, -0.00000000, -0.00000268, 0.00000000, 0.00000000, 0.00000000, 0.00000826, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64956889, 0.00000000, 0.00000000, -0.32478445, 0.00000000, -0.32478445, 0.39401124, 0.00000000, 0.00000000, -0.19700562, 0.00000000, -0.19700562}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.94870667, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.18203371, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.94870667, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.18203371, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32478445, 0.00000000, 0.00000000, 0.64956889, 0.00000000, -0.32478445, -0.19700562, 0.00000000, 0.00000000, 0.39401124, 0.00000000, -0.19700562}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.94870667, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.18203371, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32478445, 0.00000000, 0.00000000, -0.32478445, 0.00000000, 0.64956889, -0.19700562, 0.00000000, 0.00000000, -0.19700562, 0.00000000, 0.39401124}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.39401124, 0.00000000, 0.00000000, -0.19700562, 0.00000000, -0.19700562, 0.23899675, 0.00000000, 0.00000000, -0.11949837, 0.00000000, -0.11949837}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.18203371, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71699025, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.18203371, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71699025, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.19700562, 0.00000000, 0.00000000, 0.39401124, 0.00000000, -0.19700562, -0.11949837, 0.00000000, 0.00000000, 0.23899675, 0.00000000, -0.11949837}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.18203371, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71699025, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.19700562, 0.00000000, 0.00000000, -0.19700562, 0.00000000, 0.39401124, -0.11949837, 0.00000000, 0.00000000, -0.11949837, 0.00000000, 0.23899675}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(27): { + tensor_t atom_dm{ + {2.19745678, 0.71138571, 0.00000000, 0.00000000, 0.00000000, -0.24520765, 0.00000000, 0.00000000, 0.00000000, 0.02270569, 0.00000000, 0.00000000, 0.00000000, -0.02654266, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.71138571, 2.56893986, 0.00000000, 0.00000000, 0.00000000, -0.99361825, 0.00000000, 0.00000000, 0.00000000, 0.09952405, 0.00000000, 0.00000000, 0.00000000, -0.10317754, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.26595044, 0.00000000, 0.00000000, 0.00000000, -0.77658557, -0.00000000, -0.00000000, 0.00000000, -0.00354336, -0.00000000, -0.00000000, 0.00000000, 0.00058392, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.26595044, 0.00000000, 0.00000000, -0.00000000, -0.77658557, -0.00000000, 0.00000000, -0.00000000, -0.00354336, -0.00000000, 0.00000000, 0.00000000, 0.00058392, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26595044, 0.00000000, -0.00000000, -0.00000000, -0.77658557, 0.00000000, -0.00000000, -0.00000000, -0.00354336, 0.00000000, 0.00000000, 0.00000000, 0.00058392, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.24520765, -0.99361825, 0.00000000, 0.00000000, 0.00000000, 2.49491575, 0.00000000, 0.00000000, 0.00000000, -0.29437650, 0.00000000, 0.00000000, 0.00000000, 0.28744980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.77658557, -0.00000000, -0.00000000, 0.00000000, 2.26549736, 0.00000000, 0.00000000, 0.00000000, 0.00233758, 0.00000000, 0.00000000, 0.00000000, 0.00222703, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.77658557, -0.00000000, 0.00000000, 0.00000000, 2.26549736, 0.00000000, 0.00000000, 0.00000000, 0.00233758, 0.00000000, 0.00000000, 0.00000000, 0.00222703, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.77658557, 0.00000000, 0.00000000, 0.00000000, 2.26549736, 0.00000000, 0.00000000, 0.00000000, 0.00233758, 0.00000000, 0.00000000, 0.00000000, 0.00222703, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02270569, 0.09952405, 0.00000000, 0.00000000, 0.00000000, -0.29437650, 0.00000000, 0.00000000, 0.00000000, 0.55870185, 0.00000000, 0.00000000, 0.00000000, -0.57597562, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00354336, -0.00000000, -0.00000000, 0.00000000, 0.00233758, 0.00000000, 0.00000000, 0.00000000, 0.00000617, 0.00000000, 0.00000000, 0.00000000, 0.00000045, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00354336, -0.00000000, 0.00000000, 0.00000000, 0.00233758, 0.00000000, 0.00000000, 0.00000000, 0.00000617, 0.00000000, 0.00000000, 0.00000000, 0.00000045, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00354336, 0.00000000, 0.00000000, 0.00000000, 0.00233758, 0.00000000, 0.00000000, 0.00000000, 0.00000617, 0.00000000, 0.00000000, 0.00000000, 0.00000045, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02654266, -0.10317754, 0.00000000, 0.00000000, 0.00000000, 0.28744980, 0.00000000, 0.00000000, 0.00000000, -0.57597562, 0.00000000, 0.00000000, 0.00000000, 0.59391973, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00058392, 0.00000000, 0.00000000, 0.00000000, 0.00222703, 0.00000000, 0.00000000, 0.00000000, 0.00000045, 0.00000000, 0.00000000, 0.00000000, 0.00000310, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00058392, 0.00000000, 0.00000000, 0.00000000, 0.00222703, 0.00000000, 0.00000000, 0.00000000, 0.00000045, 0.00000000, 0.00000000, 0.00000000, 0.00000310, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00058392, 0.00000000, 0.00000000, 0.00000000, 0.00222703, 0.00000000, 0.00000000, 0.00000000, 0.00000045, 0.00000000, 0.00000000, 0.00000000, 0.00000310, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.76882225, 0.00000000, 0.00000000, -0.38441112, 0.00000000, -0.38441112, 0.45844320, 0.00000000, 0.00000000, -0.22922160, 0.00000000, -0.22922160}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30646674, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.37532961, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30646674, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.37532961, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.38441112, 0.00000000, 0.00000000, 0.76882225, 0.00000000, -0.38441112, -0.22922160, 0.00000000, 0.00000000, 0.45844320, 0.00000000, -0.22922160}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30646674, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.37532961, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.38441112, 0.00000000, 0.00000000, -0.38441112, 0.00000000, 0.76882225, -0.22922160, 0.00000000, 0.00000000, -0.22922160, 0.00000000, 0.45844320}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.45844320, 0.00000000, 0.00000000, -0.22922160, 0.00000000, -0.22922160, 0.27336640, 0.00000000, 0.00000000, -0.13668320, 0.00000000, -0.13668320}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.37532961, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.82009921, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.37532961, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.82009921, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.22922160, 0.00000000, 0.00000000, 0.45844320, 0.00000000, -0.22922160, -0.13668320, 0.00000000, 0.00000000, 0.27336640, 0.00000000, -0.13668320}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.37532961, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.82009921, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.22922160, 0.00000000, 0.00000000, -0.22922160, 0.00000000, 0.45844320, -0.13668320, 0.00000000, 0.00000000, -0.13668320, 0.00000000, 0.27336640}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(28): { + tensor_t atom_dm{ + {2.19947834, 0.71579154, 0.00000000, 0.00000000, 0.00000000, -0.24725061, 0.00000000, 0.00000000, 0.00000000, 0.02216414, 0.00000000, 0.00000000, 0.00000000, -0.02651760, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.71579154, 2.57457282, 0.00000000, 0.00000000, 0.00000000, -0.99833930, 0.00000000, 0.00000000, 0.00000000, 0.09679752, 0.00000000, 0.00000000, 0.00000000, -0.10273302, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.27040173, 0.00000000, 0.00000000, 0.00000000, -0.78372564, -0.00000000, -0.00000000, 0.00000000, -0.00371118, -0.00000000, -0.00000000, 0.00000000, 0.00072315, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.27040173, 0.00000000, 0.00000000, -0.00000000, -0.78372564, -0.00000000, 0.00000000, -0.00000000, -0.00371118, -0.00000000, 0.00000000, 0.00000000, 0.00072315, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27040173, 0.00000000, -0.00000000, -0.00000000, -0.78372564, 0.00000000, -0.00000000, -0.00000000, -0.00371118, 0.00000000, 0.00000000, 0.00000000, 0.00072315, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.24725061, -0.99833930, 0.00000000, 0.00000000, 0.00000000, 2.49333630, 0.00000000, 0.00000000, 0.00000000, -0.28547721, 0.00000000, 0.00000000, 0.00000000, 0.28496246, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.78372564, -0.00000000, -0.00000000, 0.00000000, 2.26977078, 0.00000000, 0.00000000, 0.00000000, 0.00328631, 0.00000000, 0.00000000, 0.00000000, 0.00155450, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.78372564, -0.00000000, 0.00000000, 0.00000000, 2.26977078, 0.00000000, 0.00000000, 0.00000000, 0.00328631, 0.00000000, 0.00000000, 0.00000000, 0.00155450, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.78372564, 0.00000000, 0.00000000, 0.00000000, 2.26977078, 0.00000000, 0.00000000, 0.00000000, 0.00328631, 0.00000000, 0.00000000, 0.00000000, 0.00155450, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02216414, 0.09679752, 0.00000000, 0.00000000, 0.00000000, -0.28547721, 0.00000000, 0.00000000, 0.00000000, 0.54829902, 0.00000000, 0.00000000, 0.00000000, -0.57553509, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00371118, -0.00000000, -0.00000000, 0.00000000, 0.00328631, 0.00000000, 0.00000000, 0.00000000, 0.00000808, 0.00000000, 0.00000000, 0.00000000, 0.00000063, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00371118, -0.00000000, 0.00000000, 0.00000000, 0.00328631, 0.00000000, 0.00000000, 0.00000000, 0.00000808, 0.00000000, 0.00000000, 0.00000000, 0.00000063, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00371118, 0.00000000, 0.00000000, 0.00000000, 0.00328631, 0.00000000, 0.00000000, 0.00000000, 0.00000808, 0.00000000, 0.00000000, 0.00000000, 0.00000063, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02651760, -0.10273302, 0.00000000, 0.00000000, 0.00000000, 0.28496246, 0.00000000, 0.00000000, 0.00000000, -0.57553509, 0.00000000, 0.00000000, 0.00000000, 0.60424287, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00072315, 0.00000000, 0.00000000, 0.00000000, 0.00155450, 0.00000000, 0.00000000, 0.00000000, 0.00000063, 0.00000000, 0.00000000, 0.00000000, 0.00000186, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00072315, 0.00000000, 0.00000000, 0.00000000, 0.00155450, 0.00000000, 0.00000000, 0.00000000, 0.00000063, 0.00000000, 0.00000000, 0.00000000, 0.00000186, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00072315, 0.00000000, 0.00000000, 0.00000000, 0.00155450, 0.00000000, 0.00000000, 0.00000000, 0.00000063, 0.00000000, 0.00000000, 0.00000000, 0.00000186, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.88718554, 0.00000000, 0.00000000, -0.44359277, 0.00000000, -0.44359277, 0.52298260, 0.00000000, 0.00000000, -0.26149130, 0.00000000, -0.26149130}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.66155663, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.56894779, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.66155663, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.56894779, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.44359277, 0.00000000, 0.00000000, 0.88718554, 0.00000000, -0.44359277, -0.26149130, 0.00000000, 0.00000000, 0.52298260, 0.00000000, -0.26149130}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.66155663, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.56894779, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.44359277, 0.00000000, 0.00000000, -0.44359277, 0.00000000, 0.88718554, -0.26149130, 0.00000000, 0.00000000, -0.26149130, 0.00000000, 0.52298260}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52298260, 0.00000000, 0.00000000, -0.26149130, 0.00000000, -0.26149130, 0.30829041, 0.00000000, 0.00000000, -0.15414521, 0.00000000, -0.15414521}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.56894779, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.92487124, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.56894779, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.92487124, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.26149130, 0.00000000, 0.00000000, 0.52298260, 0.00000000, -0.26149130, -0.15414521, 0.00000000, 0.00000000, 0.30829041, 0.00000000, -0.15414521}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.56894779, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.92487124, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.26149130, 0.00000000, 0.00000000, -0.26149130, 0.00000000, 0.52298260, -0.15414521, 0.00000000, 0.00000000, -0.15414521, 0.00000000, 0.30829041}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(29): { + tensor_t atom_dm{ + {2.20137512, 0.71988625, 0.00000000, 0.00000000, 0.00000000, -0.24913212, 0.00000000, 0.00000000, 0.00000000, 0.02163716, 0.00000000, 0.00000000, 0.00000000, -0.02649975, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.71988625, 2.57963591, 0.00000000, 0.00000000, 0.00000000, -1.00243686, 0.00000000, 0.00000000, 0.00000000, 0.09417156, 0.00000000, 0.00000000, 0.00000000, -0.10233297, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.27446858, 0.00000000, 0.00000000, 0.00000000, -0.79020975, -0.00000000, -0.00000000, 0.00000000, -0.00399794, -0.00000000, -0.00000000, 0.00000000, 0.00090768, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.27446858, 0.00000000, 0.00000000, -0.00000000, -0.79020975, -0.00000000, 0.00000000, -0.00000000, -0.00399794, -0.00000000, 0.00000000, 0.00000000, 0.00090768, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27446858, 0.00000000, -0.00000000, -0.00000000, -0.79020975, 0.00000000, -0.00000000, -0.00000000, -0.00399794, 0.00000000, 0.00000000, 0.00000000, 0.00090768, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.24913212, -1.00243686, 0.00000000, 0.00000000, 0.00000000, 2.49170671, 0.00000000, 0.00000000, 0.00000000, -0.27705082, 0.00000000, 0.00000000, 0.00000000, 0.28266851, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.79020975, -0.00000000, -0.00000000, 0.00000000, 2.27359462, 0.00000000, 0.00000000, 0.00000000, 0.00443857, 0.00000000, 0.00000000, 0.00000000, 0.00082488, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.79020975, -0.00000000, 0.00000000, 0.00000000, 2.27359462, 0.00000000, 0.00000000, 0.00000000, 0.00443857, 0.00000000, 0.00000000, 0.00000000, 0.00082488, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.79020975, 0.00000000, 0.00000000, 0.00000000, 2.27359462, 0.00000000, 0.00000000, 0.00000000, 0.00443857, 0.00000000, 0.00000000, 0.00000000, 0.00082488, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02163716, 0.09417156, 0.00000000, 0.00000000, 0.00000000, -0.27705082, 0.00000000, 0.00000000, 0.00000000, 0.53892886, 0.00000000, 0.00000000, 0.00000000, -0.57514849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00399794, -0.00000000, -0.00000000, 0.00000000, 0.00443857, 0.00000000, 0.00000000, 0.00000000, 0.00001168, 0.00000000, 0.00000000, 0.00000000, 0.00000014, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00399794, -0.00000000, 0.00000000, 0.00000000, 0.00443857, 0.00000000, 0.00000000, 0.00000000, 0.00001168, 0.00000000, 0.00000000, 0.00000000, 0.00000014, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00399794, 0.00000000, 0.00000000, 0.00000000, 0.00443857, 0.00000000, 0.00000000, 0.00000000, 0.00001168, 0.00000000, 0.00000000, 0.00000000, 0.00000014, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02649975, -0.10233297, 0.00000000, 0.00000000, 0.00000000, 0.28266851, 0.00000000, 0.00000000, 0.00000000, -0.57514849, 0.00000000, 0.00000000, 0.00000000, 0.61390116, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00090768, 0.00000000, 0.00000000, 0.00000000, 0.00082488, 0.00000000, 0.00000000, 0.00000000, 0.00000014, 0.00000000, 0.00000000, 0.00000000, 0.00000101, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00090768, 0.00000000, 0.00000000, 0.00000000, 0.00082488, 0.00000000, 0.00000000, 0.00000000, 0.00000014, 0.00000000, 0.00000000, 0.00000000, 0.00000101, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00090768, 0.00000000, 0.00000000, 0.00000000, 0.00082488, 0.00000000, 0.00000000, 0.00000000, 0.00000014, 0.00000000, 0.00000000, 0.00000000, 0.00000101, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00780364, 0.00000000, 0.00000000, -0.50390182, 0.00000000, -0.50390182, 0.58734188, 0.00000000, 0.00000000, -0.29367094, 0.00000000, -0.29367094}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.02341092, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.76202565, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.02341092, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.76202565, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.50390182, 0.00000000, 0.00000000, 1.00780364, 0.00000000, -0.50390182, -0.29367094, 0.00000000, 0.00000000, 0.58734188, 0.00000000, -0.29367094}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.02341092, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.76202565, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.50390182, 0.00000000, 0.00000000, -0.50390182, 0.00000000, 1.00780364, -0.29367094, 0.00000000, 0.00000000, -0.29367094, 0.00000000, 0.58734188}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.58734188, 0.00000000, 0.00000000, -0.29367094, 0.00000000, -0.29367094, 0.34229931, 0.00000000, 0.00000000, -0.17114965, 0.00000000, -0.17114965}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.76202565, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.02689792, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.76202565, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.02689792, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.29367094, 0.00000000, 0.00000000, 0.58734188, 0.00000000, -0.29367094, -0.17114965, 0.00000000, 0.00000000, 0.34229931, 0.00000000, -0.17114965}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.76202565, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.02689792, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.29367094, 0.00000000, 0.00000000, -0.29367094, 0.00000000, 0.58734188, -0.17114965, 0.00000000, 0.00000000, -0.17114965, 0.00000000, 0.34229931}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(30): { + tensor_t atom_dm{ + {2.20310198, 0.72360427, 0.00000000, 0.00000000, 0.00000000, -0.25068208, 0.00000000, 0.00000000, 0.00000000, 0.02122125, 0.00000000, 0.00000000, 0.00000000, -0.02625784, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.72360427, 2.58427879, 0.00000000, 0.00000000, 0.00000000, -1.00601002, 0.00000000, 0.00000000, 0.00000000, 0.09211471, 0.00000000, 0.00000000, 0.00000000, -0.10119958, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.27805052, 0.00000000, 0.00000000, 0.00000000, -0.79594572, -0.00000000, -0.00000000, 0.00000000, -0.00389703, -0.00000000, -0.00000000, 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.27805052, 0.00000000, 0.00000000, -0.00000000, -0.79594572, -0.00000000, 0.00000000, -0.00000000, -0.00389703, -0.00000000, 0.00000000, 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27805052, 0.00000000, -0.00000000, -0.00000000, -0.79594572, 0.00000000, -0.00000000, -0.00000000, -0.00389703, 0.00000000, 0.00000000, 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.25068208, -1.00601002, 0.00000000, 0.00000000, 0.00000000, 2.48946000, 0.00000000, 0.00000000, 0.00000000, -0.26985843, 0.00000000, 0.00000000, 0.00000000, 0.27819409, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.79594572, -0.00000000, -0.00000000, 0.00000000, 2.27718983, 0.00000000, 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.79594572, -0.00000000, 0.00000000, 0.00000000, 2.27718983, 0.00000000, 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.79594572, 0.00000000, 0.00000000, 0.00000000, 2.27718983, 0.00000000, 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02122125, 0.09211471, 0.00000000, 0.00000000, 0.00000000, -0.26985843, 0.00000000, 0.00000000, 0.00000000, 0.53370497, 0.00000000, 0.00000000, 0.00000000, -0.57468104, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00389703, -0.00000000, -0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00001159, 0.00000000, 0.00000000, 0.00000000, -0.00000009, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00389703, -0.00000000, 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00001159, 0.00000000, 0.00000000, -0.00000000, -0.00000009, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00389703, 0.00000000, 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00001159, 0.00000000, -0.00000000, -0.00000000, -0.00000009, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02625784, -0.10119958, 0.00000000, 0.00000000, 0.00000000, 0.27819409, 0.00000000, 0.00000000, 0.00000000, -0.57468104, 0.00000000, 0.00000000, 0.00000000, 0.61889471, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, 0.00000000, 0.00000000, -0.00000009, -0.00000000, -0.00000000, 0.00000000, 0.00000080, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, 0.00000000, -0.00000000, -0.00000009, -0.00000000, 0.00000000, 0.00000000, 0.00000080, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, -0.00000000, -0.00000000, -0.00000009, 0.00000000, 0.00000000, 0.00000000, 0.00000080, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.12559355, 0.00000000, 0.00000000, -0.56279678, 0.00000000, -0.56279678, 0.65203283, 0.00000000, 0.00000000, -0.32601642, 0.00000000, -0.32601642}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.37678066, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.37678066, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.56279678, 0.00000000, 0.00000000, 1.12559355, 0.00000000, -0.56279678, -0.32601642, 0.00000000, 0.00000000, 0.65203283, 0.00000000, -0.32601642}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.37678066, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.56279678, 0.00000000, 0.00000000, -0.56279678, 0.00000000, 1.12559355, -0.32601642, 0.00000000, 0.00000000, -0.32601642, 0.00000000, 0.65203283}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.65203283, 0.00000000, 0.00000000, -0.32601642, 0.00000000, -0.32601642, 0.37770900, 0.00000000, 0.00000000, -0.18885450, 0.00000000, -0.18885450}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.13312699, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.13312699, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32601642, 0.00000000, 0.00000000, 0.65203283, 0.00000000, -0.32601642, -0.18885450, 0.00000000, 0.00000000, 0.37770900, 0.00000000, -0.18885450}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.13312699, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32601642, 0.00000000, 0.00000000, -0.32601642, 0.00000000, 0.65203283, -0.18885450, 0.00000000, 0.00000000, -0.18885450, 0.00000000, 0.37770900}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + default: { + throw std::out_of_range("Atomic Density not available for Z"); + } + } +} + +} // namespace chemcache diff --git a/experimental/src/chemcache/atomic_densities/6-31g_star.cpp b/experimental/src/chemcache/atomic_densities/6-31g_star.cpp new file mode 100644 index 00000000..28358fb5 --- /dev/null +++ b/experimental/src/chemcache/atomic_densities/6-31g_star.cpp @@ -0,0 +1,931 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_densities.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_densities.py is run. + */ + +#include "atomic_densities.hpp" +#include + +namespace chemcache { + +using atomic_basis_pt = simde::AtomicBasisSetFromZ; +using atomic_den_pt = simde::AtomDenFromZ; +using atomic_den_t = simde::type::el_density; +using tensor_t = simde::type::tensor; +using atomic_bs_t = simde::type::atomic_basis_set; +using ao_bs_t = simde::type::ao_basis_set; +using aos_t = simde::type::ao_space; + +static constexpr auto module_desc = R"( +6-31g_star atomic densities +--------------------------------- + +This module returns precomputed atomic densities in this basis set. +This module was autogenerated. +)"; + +MODULE_CTOR(six_dash_31g_star_atom_dm) { + description(module_desc); + satisfies_property_type(); + add_submodule("AO Basis"); + +} + +MODULE_RUN(six_dash_31g_star_atom_dm) { + const auto& [Z] = atomic_den_pt::unwrap_inputs(inputs); + auto& ao_mod = submods.at("AO Basis"); + auto atom_bs = ao_mod.run_as(Z); + // convert atomic_basis_set -> ao_basis_set -> ao_space + ao_bs_t ao_bs; + ao_bs.add_center(atom_bs); + aos_t aos(ao_bs); + auto rv = results(); + + switch(Z) { + case(1): { + tensor_t atom_dm{ + {0.18269721, 0.28443345}, + {0.28443345, 0.44282224}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(2): { + tensor_t atom_dm{ + {0.70112023, 0.60816932}, + {0.60816932, 0.52754136}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(3): { + tensor_t atom_dm{ + {2.03012448, -0.04058372, 0.00000000, 0.00000000, 0.00000000, -0.13414098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04058372, 0.15402939, 0.00000000, 0.00000000, 0.00000000, 0.25328705, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.13414098, 0.25328705, 0.00000000, 0.00000000, 0.00000000, 0.41875690, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(4): { + tensor_t atom_dm{ + {2.09114622, -0.09637307, 0.00000000, 0.00000000, 0.00000000, -0.34982363, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.09637307, 0.16729431, 0.00000000, 0.00000000, 0.00000000, 0.43931476, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.34982363, 0.43931476, 0.00000000, 0.00000000, 0.00000000, 1.15823849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(5): { + tensor_t atom_dm{ + {2.09518671, -0.14374228, 0.00000000, 0.00000000, 0.00000000, -0.32329742, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.14374228, 0.30503210, 0.00000000, 0.00000000, 0.00000000, 0.52416047, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.11715891, 0.00000000, 0.00000000, 0.00000000, 0.10205005, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.11715891, 0.00000000, 0.00000000, 0.00000000, 0.10205005, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.11715891, 0.00000000, 0.00000000, 0.00000000, 0.10205005, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.32329742, 0.52416047, 0.00000000, 0.00000000, 0.00000000, 0.90357680, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.10205005, 0.00000000, 0.00000000, 0.00000000, 0.08888963, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.10205005, 0.00000000, 0.00000000, 0.00000000, 0.08888963, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.10205005, 0.00000000, 0.00000000, 0.00000000, 0.08888963, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(6): { + tensor_t atom_dm{ + {2.08938365, -0.17444484, 0.00000000, 0.00000000, 0.00000000, -0.28441595, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.17444484, 0.44221456, 0.00000000, 0.00000000, 0.00000000, 0.56692823, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.27847393, 0.00000000, 0.00000000, 0.00000000, 0.20640694, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.27847393, 0.00000000, 0.00000000, 0.00000000, 0.20640694, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.27847393, 0.00000000, 0.00000000, 0.00000000, 0.20640694, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.28441595, 0.56692823, 0.00000000, 0.00000000, 0.00000000, 0.72864167, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.20640694, 0.00000000, 0.00000000, 0.00000000, 0.15299035, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.20640694, 0.00000000, 0.00000000, 0.00000000, 0.15299035, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20640694, 0.00000000, 0.00000000, 0.00000000, 0.15299035, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(7): { + tensor_t atom_dm{ + {2.08762791, -0.19651731, 0.00000000, 0.00000000, 0.00000000, -0.26450633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.19651731, 0.54346305, 0.00000000, 0.00000000, 0.00000000, 0.58736420, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.45677976, 0.00000000, 0.00000000, 0.00000000, 0.31451874, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.45677976, 0.00000000, 0.00000000, 0.00000000, 0.31451874, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.45677976, 0.00000000, 0.00000000, 0.00000000, 0.31451874, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.26450633, 0.58736420, 0.00000000, 0.00000000, 0.00000000, 0.63615850, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.31451874, 0.00000000, 0.00000000, 0.00000000, 0.21656397, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.31451874, 0.00000000, 0.00000000, 0.00000000, 0.21656397, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31451874, 0.00000000, 0.00000000, 0.00000000, 0.21656397, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(8): { + tensor_t atom_dm{ + {2.09261376, -0.21864494, 0.00000000, 0.00000000, 0.00000000, -0.25894505, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.21864494, 0.61469296, 0.00000000, 0.00000000, 0.00000000, 0.59376175, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.64037418, 0.00000000, 0.00000000, 0.00000000, 0.41836429, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.64037418, 0.00000000, 0.00000000, 0.00000000, 0.41836429, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.64037418, 0.00000000, 0.00000000, 0.00000000, 0.41836429, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.25894505, 0.59376175, 0.00000000, 0.00000000, 0.00000000, 0.57467468, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.41836429, 0.00000000, 0.00000000, 0.00000000, 0.27332251, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.41836429, 0.00000000, 0.00000000, 0.00000000, 0.27332251, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.41836429, 0.00000000, 0.00000000, 0.00000000, 0.27332251, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(9): { + tensor_t atom_dm{ + {2.09889066, -0.22052462, 0.00000000, 0.00000000, 0.00000000, -0.27420690, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.22052462, 0.58645017, 0.00000000, 0.00000000, 0.00000000, 0.59585376, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.78650757, 0.00000000, 0.00000000, 0.00000000, 0.52723574, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.78650757, 0.00000000, 0.00000000, 0.00000000, 0.52723574, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.78650757, 0.00000000, 0.00000000, 0.00000000, 0.52723574, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.27420690, 0.59585376, 0.00000000, 0.00000000, 0.00000000, 0.60665551, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.52723574, 0.00000000, 0.00000000, 0.00000000, 0.35343274, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.52723574, 0.00000000, 0.00000000, 0.00000000, 0.35343274, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52723574, 0.00000000, 0.00000000, 0.00000000, 0.35343274, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(10): { + tensor_t atom_dm{ + {2.10194953, -0.22714548, 0.00000000, 0.00000000, 0.00000000, -0.27610757, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.22714548, 0.59606373, 0.00000000, 0.00000000, 0.00000000, 0.59832763, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.95287394, 0.00000000, 0.00000000, 0.00000000, 0.63408182, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.95287394, 0.00000000, 0.00000000, 0.00000000, 0.63408182, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.95287394, 0.00000000, 0.00000000, 0.00000000, 0.63408182, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.27610757, 0.59832763, 0.00000000, 0.00000000, 0.00000000, 0.60174807, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.63408182, 0.00000000, 0.00000000, 0.00000000, 0.42194433, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.63408182, 0.00000000, 0.00000000, 0.00000000, 0.42194433, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.63408182, 0.00000000, 0.00000000, 0.00000000, 0.42194433, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(11): { + tensor_t atom_dm{ + {2.11370419, -0.49434519, 0.00000000, 0.00000000, 0.00000000, 0.01671903, 0.00000000, 0.00000000, 0.00000000, 0.01861954, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.49434519, 2.15006827, 0.00000000, 0.00000000, 0.00000000, -0.10603037, 0.00000000, 0.00000000, 0.00000000, -0.09887111, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.99266037, 0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, 0.00000000, -0.00293043, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.99266037, 0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, -0.00000000, -0.00293043, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99266037, 0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, -0.00000000, -0.00000000, -0.00293043, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.01671903, -0.10603037, 0.00000000, 0.00000000, 0.00000000, 0.24134607, 0.00000000, 0.00000000, 0.00000000, 0.27466501, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, 0.00000000, 0.00020259, 0.00000000, 0.00000000, 0.00000000, -0.00002955, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, 0.00000000, 0.00020259, 0.00000000, 0.00000000, -0.00000000, -0.00002955, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.02009211, 0.00000000, 0.00000000, 0.00000000, 0.00020259, 0.00000000, -0.00000000, -0.00000000, -0.00002955, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.01861954, -0.09887111, 0.00000000, 0.00000000, 0.00000000, 0.27466501, 0.00000000, 0.00000000, 0.00000000, 0.31282042, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00293043, -0.00000000, -0.00000000, 0.00000000, -0.00002955, -0.00000000, -0.00000000, 0.00000000, 0.00000431, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00293043, -0.00000000, 0.00000000, -0.00000000, -0.00002955, -0.00000000, 0.00000000, 0.00000000, 0.00000431, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00293043, 0.00000000, -0.00000000, -0.00000000, -0.00002955, 0.00000000, 0.00000000, 0.00000000, 0.00000431, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(12): { + tensor_t atom_dm{ + {2.12462115, -0.52797096, 0.00000000, 0.00000000, 0.00000000, 0.04120792, 0.00000000, 0.00000000, 0.00000000, 0.05355548, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.52797096, 2.24080563, 0.00000000, 0.00000000, 0.00000000, -0.24760882, 0.00000000, 0.00000000, 0.00000000, -0.27500828, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.98049259, 0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, 0.00000000, -0.01277885, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.98049259, 0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, -0.00000000, -0.01277885, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98049259, 0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, -0.00000000, -0.00000000, -0.01277885, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.04120792, -0.24760882, 0.00000000, 0.00000000, 0.00000000, 0.52905930, 0.00000000, 0.00000000, 0.00000000, 0.56826481, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, 0.00000000, 0.00104428, 0.00000000, 0.00000000, 0.00000000, -0.00029344, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, 0.00000000, 0.00104428, 0.00000000, 0.00000000, -0.00000000, -0.00029344, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04547735, 0.00000000, 0.00000000, 0.00000000, 0.00104428, 0.00000000, -0.00000000, -0.00000000, -0.00029344, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.05355548, -0.27500828, 0.00000000, 0.00000000, 0.00000000, 0.56826481, 0.00000000, 0.00000000, 0.00000000, 0.61043956, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.01277885, -0.00000000, -0.00000000, 0.00000000, -0.00029344, -0.00000000, -0.00000000, 0.00000000, 0.00008245, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.01277885, -0.00000000, 0.00000000, -0.00000000, -0.00029344, -0.00000000, 0.00000000, 0.00000000, 0.00008245, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01277885, 0.00000000, -0.00000000, -0.00000000, -0.00029344, 0.00000000, 0.00000000, 0.00000000, 0.00008245, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(13): { + tensor_t atom_dm{ + {2.13445866, -0.55387399, 0.00000000, 0.00000000, 0.00000000, 0.06687368, 0.00000000, 0.00000000, 0.00000000, 0.05141716, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.55387399, 2.28521007, 0.00000000, 0.00000000, 0.00000000, -0.36278384, 0.00000000, 0.00000000, 0.00000000, -0.24191748, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.99217823, 0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, 0.00000000, -0.04552572, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.99217823, 0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, -0.00000000, -0.04552572, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99217823, 0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, -0.00000000, -0.00000000, -0.04552572, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06687368, -0.36278384, 0.00000000, 0.00000000, 0.00000000, 0.87320626, 0.00000000, 0.00000000, 0.00000000, 0.55229566, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, 0.00000000, 0.10492279, 0.00000000, 0.00000000, 0.00000000, 0.10334563, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, 0.00000000, 0.10492279, 0.00000000, 0.00000000, 0.00000000, 0.10334563, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00497469, 0.00000000, 0.00000000, 0.00000000, 0.10492279, 0.00000000, 0.00000000, 0.00000000, 0.10334563, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.05141716, -0.24191748, 0.00000000, 0.00000000, 0.00000000, 0.55229566, 0.00000000, 0.00000000, 0.00000000, 0.34941343, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.04552572, -0.00000000, -0.00000000, 0.00000000, 0.10334563, 0.00000000, 0.00000000, 0.00000000, 0.10306869, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.04552572, -0.00000000, 0.00000000, 0.00000000, 0.10334563, 0.00000000, 0.00000000, 0.00000000, 0.10306869, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04552572, 0.00000000, 0.00000000, 0.00000000, 0.10334563, 0.00000000, 0.00000000, 0.00000000, 0.10306869, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(14): { + tensor_t atom_dm{ + {2.14314423, -0.57605207, 0.00000000, 0.00000000, 0.00000000, 0.07706892, 0.00000000, 0.00000000, 0.00000000, 0.05843036, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.57605207, 2.32088566, 0.00000000, 0.00000000, 0.00000000, -0.40002369, 0.00000000, 0.00000000, 0.00000000, -0.26178464, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.00970621, 0.00000000, 0.00000000, 0.00000000, -0.04906751, -0.00000000, -0.00000000, 0.00000000, -0.08474037, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.00970621, 0.00000000, 0.00000000, -0.00000000, -0.04906751, -0.00000000, 0.00000000, -0.00000000, -0.08474037, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00970621, 0.00000000, -0.00000000, -0.00000000, -0.04906751, 0.00000000, -0.00000000, -0.00000000, -0.08474037, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.07706892, -0.40002369, 0.00000000, 0.00000000, 0.00000000, 0.91846213, 0.00000000, 0.00000000, 0.00000000, 0.55079957, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.04906751, -0.00000000, -0.00000000, 0.00000000, 0.25818158, 0.00000000, 0.00000000, 0.00000000, 0.20623976, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.04906751, -0.00000000, 0.00000000, 0.00000000, 0.25818158, 0.00000000, 0.00000000, 0.00000000, 0.20623976, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.04906751, 0.00000000, 0.00000000, 0.00000000, 0.25818158, 0.00000000, 0.00000000, 0.00000000, 0.20623976, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.05843036, -0.26178464, 0.00000000, 0.00000000, 0.00000000, 0.55079957, 0.00000000, 0.00000000, 0.00000000, 0.33055877, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.08474037, -0.00000000, -0.00000000, 0.00000000, 0.20623976, 0.00000000, 0.00000000, 0.00000000, 0.16578471, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.08474037, -0.00000000, 0.00000000, 0.00000000, 0.20623976, 0.00000000, 0.00000000, 0.00000000, 0.16578471, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.08474037, 0.00000000, 0.00000000, 0.00000000, 0.20623976, 0.00000000, 0.00000000, 0.00000000, 0.16578471, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(15): { + tensor_t atom_dm{ + {2.15074644, -0.59576899, 0.00000000, 0.00000000, 0.00000000, 0.08934378, 0.00000000, 0.00000000, 0.00000000, 0.06045363, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.59576899, 2.35812667, 0.00000000, 0.00000000, 0.00000000, -0.45513277, 0.00000000, 0.00000000, 0.00000000, -0.26442064, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.03890792, 0.00000000, 0.00000000, 0.00000000, -0.12862884, -0.00000000, -0.00000000, 0.00000000, -0.11930226, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.03890792, 0.00000000, 0.00000000, -0.00000000, -0.12862884, -0.00000000, 0.00000000, -0.00000000, -0.11930226, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.03890792, 0.00000000, -0.00000000, -0.00000000, -0.12862884, 0.00000000, -0.00000000, -0.00000000, -0.11930226, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.08934378, -0.45513277, 0.00000000, 0.00000000, 0.00000000, 1.00944435, 0.00000000, 0.00000000, 0.00000000, 0.53932102, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.12862884, -0.00000000, -0.00000000, 0.00000000, 0.45778516, 0.00000000, 0.00000000, 0.00000000, 0.30233073, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.12862884, -0.00000000, 0.00000000, 0.00000000, 0.45778516, 0.00000000, 0.00000000, 0.00000000, 0.30233073, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.12862884, 0.00000000, 0.00000000, 0.00000000, 0.45778516, 0.00000000, 0.00000000, 0.00000000, 0.30233073, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06045363, -0.26442064, 0.00000000, 0.00000000, 0.00000000, 0.53932102, 0.00000000, 0.00000000, 0.00000000, 0.28838183, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.11930226, -0.00000000, -0.00000000, 0.00000000, 0.30233073, 0.00000000, 0.00000000, 0.00000000, 0.20025469, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.11930226, -0.00000000, 0.00000000, 0.00000000, 0.30233073, 0.00000000, 0.00000000, 0.00000000, 0.20025469, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.11930226, 0.00000000, 0.00000000, 0.00000000, 0.30233073, 0.00000000, 0.00000000, 0.00000000, 0.20025469, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(16): { + tensor_t atom_dm{ + {2.15806283, -0.61358860, 0.00000000, 0.00000000, 0.00000000, 0.10112096, 0.00000000, 0.00000000, 0.00000000, 0.05902638, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.61358860, 2.38784530, 0.00000000, 0.00000000, 0.00000000, -0.51004517, 0.00000000, 0.00000000, 0.00000000, -0.25393646, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.07051677, 0.00000000, 0.00000000, 0.00000000, -0.21823564, -0.00000000, -0.00000000, 0.00000000, -0.15457729, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.07051677, 0.00000000, 0.00000000, -0.00000000, -0.21823564, -0.00000000, 0.00000000, -0.00000000, -0.15457729, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07051677, 0.00000000, -0.00000000, -0.00000000, -0.21823564, 0.00000000, -0.00000000, -0.00000000, -0.15457729, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.10112096, -0.51004517, 0.00000000, 0.00000000, 0.00000000, 1.15607984, 0.00000000, 0.00000000, 0.00000000, 0.51002739, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.21823564, -0.00000000, -0.00000000, 0.00000000, 0.70781815, 0.00000000, 0.00000000, 0.00000000, 0.39104074, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.21823564, -0.00000000, 0.00000000, 0.00000000, 0.70781815, 0.00000000, 0.00000000, 0.00000000, 0.39104074, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.21823564, 0.00000000, 0.00000000, 0.00000000, 0.70781815, 0.00000000, 0.00000000, 0.00000000, 0.39104074, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.05902638, -0.25393646, 0.00000000, 0.00000000, 0.00000000, 0.51002739, 0.00000000, 0.00000000, 0.00000000, 0.22541850, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.15457729, -0.00000000, -0.00000000, 0.00000000, 0.39104074, 0.00000000, 0.00000000, 0.00000000, 0.21661155, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.15457729, -0.00000000, 0.00000000, 0.00000000, 0.39104074, 0.00000000, 0.00000000, 0.00000000, 0.21661155, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.15457729, 0.00000000, 0.00000000, 0.00000000, 0.39104074, 0.00000000, 0.00000000, 0.00000000, 0.21661155, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(17): { + tensor_t atom_dm{ + {2.16473093, -0.62983925, 0.00000000, 0.00000000, 0.00000000, 0.10826058, 0.00000000, 0.00000000, 0.00000000, 0.06234224, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.62983925, 2.41487689, 0.00000000, 0.00000000, 0.00000000, -0.53749835, 0.00000000, 0.00000000, 0.00000000, -0.26439108, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.10960023, 0.00000000, 0.00000000, 0.00000000, -0.31406128, -0.00000000, -0.00000000, 0.00000000, -0.19466399, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.10960023, 0.00000000, 0.00000000, -0.00000000, -0.31406128, -0.00000000, 0.00000000, -0.00000000, -0.19466399, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.10960023, 0.00000000, -0.00000000, -0.00000000, -0.31406128, 0.00000000, -0.00000000, -0.00000000, -0.19466399, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.10826058, -0.53749835, 0.00000000, 0.00000000, 0.00000000, 1.17883297, 0.00000000, 0.00000000, 0.00000000, 0.51164821, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.31406128, -0.00000000, -0.00000000, 0.00000000, 0.93057074, 0.00000000, 0.00000000, 0.00000000, 0.48493490, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.31406128, -0.00000000, 0.00000000, 0.00000000, 0.93057074, 0.00000000, 0.00000000, 0.00000000, 0.48493490, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.31406128, 0.00000000, 0.00000000, 0.00000000, 0.93057074, 0.00000000, 0.00000000, 0.00000000, 0.48493490, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06234224, -0.26439108, 0.00000000, 0.00000000, 0.00000000, 0.51164821, 0.00000000, 0.00000000, 0.00000000, 0.22254091, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.19466399, -0.00000000, -0.00000000, 0.00000000, 0.48493490, 0.00000000, 0.00000000, 0.00000000, 0.25318681, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.19466399, -0.00000000, 0.00000000, 0.00000000, 0.48493490, 0.00000000, 0.00000000, 0.00000000, 0.25318681, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.19466399, 0.00000000, 0.00000000, 0.00000000, 0.48493490, 0.00000000, 0.00000000, 0.00000000, 0.25318681, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(18): { + tensor_t atom_dm{ + {2.17053806, -0.64328526, 0.00000000, 0.00000000, 0.00000000, 0.11132369, 0.00000000, 0.00000000, 0.00000000, 0.06818525, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.64328526, 2.43234802, 0.00000000, 0.00000000, 0.00000000, -0.54093188, 0.00000000, 0.00000000, 0.00000000, -0.28330644, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.15037811, 0.00000000, 0.00000000, 0.00000000, -0.40731023, -0.00000000, -0.00000000, 0.00000000, -0.24053985, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.15037811, 0.00000000, 0.00000000, -0.00000000, -0.40731023, -0.00000000, 0.00000000, -0.00000000, -0.24053985, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.15037811, 0.00000000, -0.00000000, -0.00000000, -0.40731023, 0.00000000, -0.00000000, -0.00000000, -0.24053985, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.11132369, -0.54093188, 0.00000000, 0.00000000, 0.00000000, 1.14932068, 0.00000000, 0.00000000, 0.00000000, 0.52521571, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.40731023, -0.00000000, -0.00000000, 0.00000000, 1.13413850, 0.00000000, 0.00000000, 0.00000000, 0.58407620, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.40731023, -0.00000000, 0.00000000, 0.00000000, 1.13413850, 0.00000000, 0.00000000, 0.00000000, 0.58407620, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.40731023, 0.00000000, 0.00000000, 0.00000000, 1.13413850, 0.00000000, 0.00000000, 0.00000000, 0.58407620, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06818525, -0.28330644, 0.00000000, 0.00000000, 0.00000000, 0.52521571, 0.00000000, 0.00000000, 0.00000000, 0.24063973, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.24053985, -0.00000000, -0.00000000, 0.00000000, 0.58407620, 0.00000000, 0.00000000, 0.00000000, 0.30126924, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.24053985, -0.00000000, 0.00000000, 0.00000000, 0.58407620, 0.00000000, 0.00000000, 0.00000000, 0.30126924, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.24053985, 0.00000000, 0.00000000, 0.00000000, 0.58407620, 0.00000000, 0.00000000, 0.00000000, 0.30126924, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(19): { + tensor_t atom_dm{ + {2.17075362, -0.64817589, 0.00000000, 0.00000000, 0.00000000, -0.19576505, 0.00000000, 0.00000000, 0.00000000, -0.00901556, 0.00000000, 0.00000000, 0.00000000, -0.00905588, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.64817589, 2.46669358, 0.00000000, 0.00000000, 0.00000000, 0.85557088, 0.00000000, 0.00000000, 0.00000000, 0.04598118, 0.00000000, 0.00000000, 0.00000000, 0.03632534, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.19032233, 0.00000000, 0.00000000, 0.00000000, -0.64544192, -0.00000000, -0.00000000, 0.00000000, -0.00354418, -0.00000000, -0.00000000, 0.00000000, 0.00120392, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.19032233, 0.00000000, 0.00000000, -0.00000000, -0.64544192, -0.00000000, 0.00000000, -0.00000000, -0.00354418, -0.00000000, 0.00000000, 0.00000000, 0.00120392, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19032233, 0.00000000, -0.00000000, -0.00000000, -0.64544192, 0.00000000, -0.00000000, -0.00000000, -0.00354418, 0.00000000, 0.00000000, 0.00000000, 0.00120392, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.19576505, 0.85557088, 0.00000000, 0.00000000, 0.00000000, 2.34220941, 0.00000000, 0.00000000, 0.00000000, 0.14859480, 0.00000000, 0.00000000, 0.00000000, 0.10404991, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.64544192, -0.00000000, -0.00000000, 0.00000000, 2.18998711, 0.00000000, 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00195170, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.64544192, -0.00000000, 0.00000000, 0.00000000, 2.18998711, 0.00000000, 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00195170, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.64544192, 0.00000000, 0.00000000, 0.00000000, 2.18998711, 0.00000000, 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00195170, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00901556, 0.04598118, 0.00000000, 0.00000000, 0.00000000, 0.14859480, 0.00000000, 0.00000000, 0.00000000, 0.37127451, 0.00000000, 0.00000000, 0.00000000, 0.26993907, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00354418, -0.00000000, -0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00000586, 0.00000000, 0.00000000, 0.00000000, -0.00000253, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00354418, -0.00000000, 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00000586, 0.00000000, 0.00000000, -0.00000000, -0.00000253, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00354418, 0.00000000, 0.00000000, 0.00000000, 0.00053901, 0.00000000, 0.00000000, 0.00000000, 0.00000586, 0.00000000, -0.00000000, -0.00000000, -0.00000253, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00905588, 0.03632534, 0.00000000, 0.00000000, 0.00000000, 0.10404991, 0.00000000, 0.00000000, 0.00000000, 0.26993907, 0.00000000, 0.00000000, 0.00000000, 0.19627923, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00120392, 0.00000000, 0.00000000, 0.00000000, 0.00195170, 0.00000000, 0.00000000, 0.00000000, -0.00000253, -0.00000000, -0.00000000, 0.00000000, 0.00000332, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00120392, 0.00000000, 0.00000000, 0.00000000, 0.00195170, 0.00000000, 0.00000000, -0.00000000, -0.00000253, -0.00000000, 0.00000000, 0.00000000, 0.00000332, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00120392, 0.00000000, 0.00000000, 0.00000000, 0.00195170, 0.00000000, -0.00000000, -0.00000000, -0.00000253, 0.00000000, 0.00000000, 0.00000000, 0.00000332, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(20): { + tensor_t atom_dm{ + {2.17646461, 0.66513016, 0.00000000, 0.00000000, 0.00000000, -0.21743523, 0.00000000, 0.00000000, 0.00000000, -0.02477063, 0.00000000, 0.00000000, 0.00000000, -0.02503432, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.66513016, 2.51466945, 0.00000000, 0.00000000, 0.00000000, -0.94564182, 0.00000000, 0.00000000, 0.00000000, -0.11685740, 0.00000000, 0.00000000, 0.00000000, -0.10338813, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.21696561, 0.00000000, 0.00000000, 0.00000000, -0.69559339, -0.00000000, -0.00000000, 0.00000000, -0.00447026, -0.00000000, -0.00000000, 0.00000000, 0.00149519, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.21696561, 0.00000000, 0.00000000, -0.00000000, -0.69559339, -0.00000000, 0.00000000, -0.00000000, -0.00447026, -0.00000000, 0.00000000, 0.00000000, 0.00149519, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21696561, 0.00000000, -0.00000000, -0.00000000, -0.69559339, 0.00000000, -0.00000000, -0.00000000, -0.00447026, 0.00000000, 0.00000000, 0.00000000, 0.00149519, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.21743523, -0.94564182, 0.00000000, 0.00000000, 0.00000000, 2.50334293, 0.00000000, 0.00000000, 0.00000000, 0.36230806, 0.00000000, 0.00000000, 0.00000000, 0.30163017, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.69559339, -0.00000000, -0.00000000, 0.00000000, 2.21686214, 0.00000000, 0.00000000, 0.00000000, -0.00083393, -0.00000000, -0.00000000, 0.00000000, 0.00313466, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.69559339, -0.00000000, 0.00000000, 0.00000000, 2.21686214, 0.00000000, 0.00000000, -0.00000000, -0.00083393, -0.00000000, 0.00000000, 0.00000000, 0.00313466, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.69559339, 0.00000000, 0.00000000, 0.00000000, 2.21686214, 0.00000000, -0.00000000, -0.00000000, -0.00083393, 0.00000000, 0.00000000, 0.00000000, 0.00313466, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02477063, -0.11685740, 0.00000000, 0.00000000, 0.00000000, 0.36230806, 0.00000000, 0.00000000, 0.00000000, 0.67439152, 0.00000000, 0.00000000, 0.00000000, 0.57244104, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00447026, -0.00000000, -0.00000000, 0.00000000, -0.00083393, -0.00000000, -0.00000000, 0.00000000, 0.00001152, 0.00000000, 0.00000000, 0.00000000, -0.00000705, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00447026, -0.00000000, 0.00000000, -0.00000000, -0.00083393, -0.00000000, 0.00000000, 0.00000000, 0.00001152, 0.00000000, 0.00000000, -0.00000000, -0.00000705, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00447026, 0.00000000, -0.00000000, -0.00000000, -0.00083393, 0.00000000, 0.00000000, 0.00000000, 0.00001152, 0.00000000, -0.00000000, -0.00000000, -0.00000705, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02503432, -0.10338813, 0.00000000, 0.00000000, 0.00000000, 0.30163017, 0.00000000, 0.00000000, 0.00000000, 0.57244104, 0.00000000, 0.00000000, 0.00000000, 0.48594113, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00149519, 0.00000000, 0.00000000, 0.00000000, 0.00313466, 0.00000000, 0.00000000, 0.00000000, -0.00000705, -0.00000000, -0.00000000, 0.00000000, 0.00000751, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00149519, 0.00000000, 0.00000000, 0.00000000, 0.00313466, 0.00000000, 0.00000000, -0.00000000, -0.00000705, -0.00000000, 0.00000000, 0.00000000, 0.00000751, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00149519, 0.00000000, 0.00000000, 0.00000000, 0.00313466, 0.00000000, -0.00000000, -0.00000000, -0.00000705, 0.00000000, 0.00000000, 0.00000000, 0.00000751, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(21): { + tensor_t atom_dm{ + {2.18057676, 0.67293203, 0.00000000, 0.00000000, 0.00000000, -0.22499314, 0.00000000, 0.00000000, 0.00000000, 0.02494216, 0.00000000, 0.00000000, 0.00000000, -0.02667499, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.67293203, 2.51282899, 0.00000000, 0.00000000, 0.00000000, -0.93831437, 0.00000000, 0.00000000, 0.00000000, 0.11255612, 0.00000000, 0.00000000, 0.00000000, -0.10598924, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.22330994, 0.00000000, 0.00000000, 0.00000000, -0.70540345, -0.00000000, -0.00000000, 0.00000000, -0.00473912, -0.00000000, -0.00000000, 0.00000000, 0.00076517, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.22330994, 0.00000000, 0.00000000, -0.00000000, -0.70540345, -0.00000000, 0.00000000, -0.00000000, -0.00473912, -0.00000000, 0.00000000, 0.00000000, 0.00076517, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22330994, 0.00000000, -0.00000000, -0.00000000, -0.70540345, 0.00000000, -0.00000000, -0.00000000, -0.00473912, 0.00000000, 0.00000000, 0.00000000, 0.00076517, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.22499314, -0.93831437, 0.00000000, 0.00000000, 0.00000000, 2.49629975, 0.00000000, 0.00000000, 0.00000000, -0.34989439, 0.00000000, 0.00000000, 0.00000000, 0.31221155, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.70540345, -0.00000000, -0.00000000, 0.00000000, 2.22271326, 0.00000000, 0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00414011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.70540345, -0.00000000, 0.00000000, 0.00000000, 2.22271326, 0.00000000, 0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00414011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.70540345, 0.00000000, 0.00000000, 0.00000000, 2.22271326, 0.00000000, 0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00414011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02494216, 0.11255612, 0.00000000, 0.00000000, 0.00000000, -0.34989439, 0.00000000, 0.00000000, 0.00000000, 0.60988188, 0.00000000, 0.00000000, 0.00000000, -0.57806137, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00473912, -0.00000000, -0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00001028, 0.00000000, 0.00000000, 0.00000000, -0.00000031, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00473912, -0.00000000, 0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00001028, 0.00000000, 0.00000000, -0.00000000, -0.00000031, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00473912, 0.00000000, 0.00000000, 0.00000000, 0.00210615, 0.00000000, 0.00000000, 0.00000000, 0.00001028, 0.00000000, -0.00000000, -0.00000000, -0.00000031, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02667499, -0.10598924, 0.00000000, 0.00000000, 0.00000000, 0.31221155, 0.00000000, 0.00000000, 0.00000000, -0.57806137, 0.00000000, 0.00000000, 0.00000000, 0.54809077, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00076517, 0.00000000, 0.00000000, 0.00000000, 0.00414011, 0.00000000, 0.00000000, 0.00000000, -0.00000031, -0.00000000, -0.00000000, 0.00000000, 0.00000987, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00076517, 0.00000000, 0.00000000, 0.00000000, 0.00414011, 0.00000000, 0.00000000, -0.00000000, -0.00000031, 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0.00000000, 0.10331083, 0.00000000, 0.00000000, -0.05165541, 0.00000000, -0.05165541, 0.06711366, 0.00000000, 0.00000000, -0.03355683, 0.00000000, -0.03355683, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30993248, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30993248, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.05165541, 0.00000000, 0.00000000, 0.10331083, 0.00000000, -0.05165541, -0.03355683, 0.00000000, 0.00000000, 0.06711366, 0.00000000, -0.03355683, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30993248, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.05165541, 0.00000000, 0.00000000, -0.05165541, 0.00000000, 0.10331083, -0.03355683, 0.00000000, 0.00000000, -0.03355683, 0.00000000, 0.06711366, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.06711366, 0.00000000, 0.00000000, -0.03355683, 0.00000000, -0.03355683, 0.04359895, 0.00000000, 0.00000000, -0.02179947, 0.00000000, -0.02179947, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13079684, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13079684, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.03355683, 0.00000000, 0.00000000, 0.06711366, 0.00000000, -0.03355683, -0.02179947, 0.00000000, 0.00000000, 0.04359895, 0.00000000, -0.02179947, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20134098, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13079684, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.03355683, 0.00000000, 0.00000000, -0.03355683, 0.00000000, 0.06711366, -0.02179947, 0.00000000, 0.00000000, -0.02179947, 0.00000000, 0.04359895, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(22): { + tensor_t atom_dm{ + {2.18411283, 0.68125212, 0.00000000, 0.00000000, 0.00000000, -0.22988141, 0.00000000, 0.00000000, 0.00000000, 0.02485657, 0.00000000, 0.00000000, 0.00000000, -0.02671478, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.68125212, 2.52604868, 0.00000000, 0.00000000, 0.00000000, -0.95265293, 0.00000000, 0.00000000, 0.00000000, 0.11152831, 0.00000000, 0.00000000, 0.00000000, -0.10572976, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.23344839, 0.00000000, 0.00000000, 0.00000000, -0.72249845, -0.00000000, -0.00000000, 0.00000000, -0.00387160, -0.00000000, -0.00000000, 0.00000000, 0.00041571, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.23344839, 0.00000000, 0.00000000, -0.00000000, -0.72249845, -0.00000000, 0.00000000, -0.00000000, -0.00387160, -0.00000000, 0.00000000, 0.00000000, 0.00041571, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23344839, 0.00000000, -0.00000000, -0.00000000, -0.72249845, 0.00000000, -0.00000000, -0.00000000, -0.00387160, 0.00000000, 0.00000000, 0.00000000, 0.00041571, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.22988141, -0.95265293, 0.00000000, 0.00000000, 0.00000000, 2.49836878, 0.00000000, 0.00000000, 0.00000000, -0.34164215, 0.00000000, 0.00000000, 0.00000000, 0.30680701, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.72249845, -0.00000000, -0.00000000, 0.00000000, 2.23292471, 0.00000000, 0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, 0.00436314, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.72249845, -0.00000000, 0.00000000, 0.00000000, 2.23292471, 0.00000000, 0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, 0.00436314, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.72249845, 0.00000000, 0.00000000, 0.00000000, 2.23292471, 0.00000000, 0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, 0.00436314, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02485657, 0.11152831, 0.00000000, 0.00000000, 0.00000000, -0.34164215, 0.00000000, 0.00000000, 0.00000000, 0.60320424, 0.00000000, 0.00000000, 0.00000000, -0.57784286, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00387160, -0.00000000, -0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, 0.00000686, 0.00000000, 0.00000000, 0.00000000, -0.00000195, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00387160, -0.00000000, 0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, 0.00000686, 0.00000000, 0.00000000, -0.00000000, -0.00000195, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00387160, 0.00000000, 0.00000000, 0.00000000, 0.00070545, 0.00000000, 0.00000000, 0.00000000, 0.00000686, 0.00000000, -0.00000000, -0.00000000, -0.00000195, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02671478, -0.10572976, 0.00000000, 0.00000000, 0.00000000, 0.30680701, 0.00000000, 0.00000000, 0.00000000, -0.57784286, 0.00000000, 0.00000000, 0.00000000, 0.55375529, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00041571, 0.00000000, 0.00000000, 0.00000000, 0.00436314, 0.00000000, 0.00000000, 0.00000000, -0.00000195, -0.00000000, -0.00000000, 0.00000000, 0.00001020, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00041571, 0.00000000, 0.00000000, 0.00000000, 0.00436314, 0.00000000, 0.00000000, -0.00000000, -0.00000195, -0.00000000, 0.00000000, 0.00000000, 0.00001020, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00041571, 0.00000000, 0.00000000, 0.00000000, 0.00436314, 0.00000000, -0.00000000, -0.00000000, -0.00000195, 0.00000000, 0.00000000, 0.00000000, 0.00001020, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20551915, 0.00000000, 0.00000000, -0.10275958, 0.00000000, -0.10275958, 0.13342132, 0.00000000, 0.00000000, -0.06671066, 0.00000000, -0.06671066, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61655746, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61655746, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.10275958, 0.00000000, 0.00000000, 0.20551915, 0.00000000, -0.10275958, -0.06671066, 0.00000000, 0.00000000, 0.13342132, 0.00000000, -0.06671066, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.61655746, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.10275958, 0.00000000, 0.00000000, -0.10275958, 0.00000000, 0.20551915, -0.06671066, 0.00000000, 0.00000000, -0.06671066, 0.00000000, 0.13342132, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13342132, 0.00000000, 0.00000000, -0.06671066, 0.00000000, -0.06671066, 0.08661601, 0.00000000, 0.00000000, -0.04330800, 0.00000000, -0.04330800, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25984803, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25984803, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.06671066, 0.00000000, 0.00000000, 0.13342132, 0.00000000, -0.06671066, -0.04330800, 0.00000000, 0.00000000, 0.08661601, 0.00000000, -0.04330800, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40026396, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25984803, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.06671066, 0.00000000, 0.00000000, -0.06671066, 0.00000000, 0.13342132, -0.04330800, 0.00000000, 0.00000000, -0.04330800, 0.00000000, 0.08661601, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(23): { + tensor_t atom_dm{ + {2.18728872, 0.68855596, 0.00000000, 0.00000000, 0.00000000, -0.23382772, 0.00000000, 0.00000000, 0.00000000, 0.02458803, 0.00000000, 0.00000000, 0.00000000, -0.02663872, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.68855596, 2.53687967, 0.00000000, 0.00000000, 0.00000000, -0.96356003, 0.00000000, 0.00000000, 0.00000000, 0.10969846, 0.00000000, 0.00000000, 0.00000000, -0.10501833, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.24174391, 0.00000000, 0.00000000, 0.00000000, -0.73650277, -0.00000000, -0.00000000, 0.00000000, -0.00335282, -0.00000000, -0.00000000, 0.00000000, 0.00023411, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.24174391, 0.00000000, 0.00000000, -0.00000000, -0.73650277, -0.00000000, 0.00000000, -0.00000000, -0.00335282, -0.00000000, 0.00000000, 0.00000000, 0.00023411, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000}, + {0.70087164, 2.55401188, 0.00000000, 0.00000000, 0.00000000, -0.97926427, 0.00000000, 0.00000000, 0.00000000, 0.10587984, 0.00000000, 0.00000000, 0.00000000, -0.10200291, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.25469775, 0.00000000, 0.00000000, 0.00000000, -0.75894106, -0.00000000, -0.00000000, 0.00000000, -0.00214005, -0.00000000, -0.00000000, 0.00000000, -0.00030432, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.25469775, 0.00000000, 0.00000000, -0.00000000, -0.75894106, -0.00000000, 0.00000000, -0.00000000, -0.00214005, -0.00000000, 0.00000000, -0.00000000, -0.00030432, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25469775, 0.00000000, -0.00000000, -0.00000000, -0.75894106, 0.00000000, -0.00000000, -0.00000000, -0.00214005, 0.00000000, -0.00000000, -0.00000000, -0.00030432, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.23984977, -0.97926427, 0.00000000, 0.00000000, 0.00000000, 2.49424162, 0.00000000, 0.00000000, 0.00000000, -0.31489061, 0.00000000, 0.00000000, 0.00000000, 0.28716757, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.75894106, -0.00000000, -0.00000000, 0.00000000, 2.25396735, 0.00000000, 0.00000000, 0.00000000, -0.00341220, -0.00000000, -0.00000000, 0.00000000, 0.00570931, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.75894106, -0.00000000, 0.00000000, 0.00000000, 2.25396735, 0.00000000, 0.00000000, -0.00000000, -0.00341220, -0.00000000, 0.00000000, 0.00000000, 0.00570931, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.75894106, 0.00000000, 0.00000000, 0.00000000, 2.25396735, 0.00000000, -0.00000000, -0.00000000, -0.00341220, 0.00000000, 0.00000000, 0.00000000, 0.00570931, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02397536, 0.10587984, 0.00000000, 0.00000000, 0.00000000, -0.31489061, 0.00000000, 0.00000000, 0.00000000, 0.58725897, 0.00000000, 0.00000000, 0.00000000, -0.57596605, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00214005, -0.00000000, -0.00000000, 0.00000000, -0.00341220, -0.00000000, -0.00000000, 0.00000000, 0.00001058, 0.00000000, 0.00000000, 0.00000000, -0.00001131, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00214005, -0.00000000, 0.00000000, -0.00000000, -0.00341220, -0.00000000, 0.00000000, 0.00000000, 0.00001058, 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0.00000000, -0.19700562, -0.11949837, 0.00000000, 0.00000000, 0.23899675, 0.00000000, -0.11949837, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.18203371, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71699025, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.19700562, 0.00000000, 0.00000000, -0.19700562, 0.00000000, 0.39401124, -0.11949837, 0.00000000, 0.00000000, -0.11949837, 0.00000000, 0.23899675, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(27): { + tensor_t atom_dm{ + {2.19745678, 0.71138571, 0.00000000, 0.00000000, 0.00000000, -0.24520765, 0.00000000, 0.00000000, 0.00000000, 0.02270569, 0.00000000, 0.00000000, 0.00000000, -0.02654266, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.71138571, 2.56893986, 0.00000000, 0.00000000, 0.00000000, -0.99361825, 0.00000000, 0.00000000, 0.00000000, 0.09952405, 0.00000000, 0.00000000, 0.00000000, -0.10317754, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.26595044, 0.00000000, 0.00000000, 0.00000000, -0.77658557, -0.00000000, -0.00000000, 0.00000000, -0.00354336, -0.00000000, -0.00000000, 0.00000000, 0.00058392, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.26595044, 0.00000000, 0.00000000, -0.00000000, -0.77658557, -0.00000000, 0.00000000, -0.00000000, -0.00354336, -0.00000000, 0.00000000, 0.00000000, 0.00058392, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26595044, 0.00000000, -0.00000000, -0.00000000, -0.77658557, 0.00000000, -0.00000000, -0.00000000, -0.00354336, 0.00000000, 0.00000000, 0.00000000, 0.00058392, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.24520765, -0.99361825, 0.00000000, 0.00000000, 0.00000000, 2.49491575, 0.00000000, 0.00000000, 0.00000000, -0.29437650, 0.00000000, 0.00000000, 0.00000000, 0.28744980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.77658557, -0.00000000, -0.00000000, 0.00000000, 2.26549736, 0.00000000, 0.00000000, 0.00000000, 0.00233758, 0.00000000, 0.00000000, 0.00000000, 0.00222703, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.77658557, -0.00000000, 0.00000000, 0.00000000, 2.26549736, 0.00000000, 0.00000000, 0.00000000, 0.00233758, 0.00000000, 0.00000000, 0.00000000, 0.00222703, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.77658557, 0.00000000, 0.00000000, 0.00000000, 2.26549736, 0.00000000, 0.00000000, 0.00000000, 0.00233758, 0.00000000, 0.00000000, 0.00000000, 0.00222703, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02270569, 0.09952405, 0.00000000, 0.00000000, 0.00000000, -0.29437650, 0.00000000, 0.00000000, 0.00000000, 0.55870185, 0.00000000, 0.00000000, 0.00000000, -0.57597562, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00354336, -0.00000000, -0.00000000, 0.00000000, 0.00233758, 0.00000000, 0.00000000, 0.00000000, 0.00000617, 0.00000000, 0.00000000, 0.00000000, 0.00000045, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(28): { + tensor_t atom_dm{ + {2.19947834, 0.71579154, 0.00000000, 0.00000000, 0.00000000, -0.24725061, 0.00000000, 0.00000000, 0.00000000, 0.02216414, 0.00000000, 0.00000000, 0.00000000, -0.02651760, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(30): { + tensor_t atom_dm{ + {2.20310198, 0.72360427, 0.00000000, 0.00000000, 0.00000000, -0.25068208, 0.00000000, 0.00000000, 0.00000000, 0.02122125, 0.00000000, 0.00000000, 0.00000000, -0.02625784, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.72360427, 2.58427879, 0.00000000, 0.00000000, 0.00000000, -1.00601002, 0.00000000, 0.00000000, 0.00000000, 0.09211471, 0.00000000, 0.00000000, 0.00000000, -0.10119958, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.27805052, 0.00000000, 0.00000000, 0.00000000, -0.79594572, -0.00000000, -0.00000000, 0.00000000, -0.00389703, -0.00000000, -0.00000000, 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.27805052, 0.00000000, 0.00000000, -0.00000000, -0.79594572, -0.00000000, 0.00000000, -0.00000000, -0.00389703, -0.00000000, 0.00000000, 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27805052, 0.00000000, -0.00000000, -0.00000000, -0.79594572, 0.00000000, -0.00000000, -0.00000000, -0.00389703, 0.00000000, 0.00000000, 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.25068208, -1.00601002, 0.00000000, 0.00000000, 0.00000000, 2.48946000, 0.00000000, 0.00000000, 0.00000000, -0.26985843, 0.00000000, 0.00000000, 0.00000000, 0.27819409, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.79594572, -0.00000000, -0.00000000, 0.00000000, 2.27718983, 0.00000000, 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.79594572, -0.00000000, 0.00000000, 0.00000000, 2.27718983, 0.00000000, 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.79594572, 0.00000000, 0.00000000, 0.00000000, 2.27718983, 0.00000000, 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02122125, 0.09211471, 0.00000000, 0.00000000, 0.00000000, -0.26985843, 0.00000000, 0.00000000, 0.00000000, 0.53370497, 0.00000000, 0.00000000, 0.00000000, -0.57468104, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00389703, -0.00000000, -0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00001159, 0.00000000, 0.00000000, 0.00000000, -0.00000009, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00389703, -0.00000000, 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00001159, 0.00000000, 0.00000000, -0.00000000, -0.00000009, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00389703, 0.00000000, 0.00000000, 0.00000000, 0.00449817, 0.00000000, 0.00000000, 0.00000000, 0.00001159, 0.00000000, -0.00000000, -0.00000000, -0.00000009, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02625784, -0.10119958, 0.00000000, 0.00000000, 0.00000000, 0.27819409, 0.00000000, 0.00000000, 0.00000000, -0.57468104, 0.00000000, 0.00000000, 0.00000000, 0.61889471, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, 0.00000000, 0.00000000, -0.00000009, -0.00000000, -0.00000000, 0.00000000, 0.00000080, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, 0.00000000, -0.00000000, -0.00000009, -0.00000000, 0.00000000, 0.00000000, 0.00000080, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00091201, 0.00000000, 0.00000000, 0.00000000, 0.00061607, 0.00000000, -0.00000000, -0.00000000, -0.00000009, 0.00000000, 0.00000000, 0.00000000, 0.00000080, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.12559355, 0.00000000, 0.00000000, -0.56279678, 0.00000000, -0.56279678, 0.65203283, 0.00000000, 0.00000000, -0.32601642, 0.00000000, -0.32601642, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.37678066, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.37678066, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.56279678, 0.00000000, 0.00000000, 1.12559355, 0.00000000, -0.56279678, -0.32601642, 0.00000000, 0.00000000, 0.65203283, 0.00000000, -0.32601642, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.37678066, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.56279678, 0.00000000, 0.00000000, -0.56279678, 0.00000000, 1.12559355, -0.32601642, 0.00000000, 0.00000000, -0.32601642, 0.00000000, 0.65203283, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.65203283, 0.00000000, 0.00000000, -0.32601642, 0.00000000, -0.32601642, 0.37770900, 0.00000000, 0.00000000, -0.18885450, 0.00000000, -0.18885450, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.13312699, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.13312699, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32601642, 0.00000000, 0.00000000, 0.65203283, 0.00000000, -0.32601642, -0.18885450, 0.00000000, 0.00000000, 0.37770900, 0.00000000, -0.18885450, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.95609849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.13312699, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32601642, 0.00000000, 0.00000000, -0.32601642, 0.00000000, 0.65203283, -0.18885450, 0.00000000, 0.00000000, -0.18885450, 0.00000000, 0.37770900, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + default: { + throw std::out_of_range("Atomic Density not available for Z"); + } + } +} + +} // namespace chemcache diff --git a/experimental/src/chemcache/atomic_densities/atomic_densities.hpp b/experimental/src/chemcache/atomic_densities/atomic_densities.hpp index af94a741..a16b4e8a 100644 --- a/experimental/src/chemcache/atomic_densities/atomic_densities.hpp +++ b/experimental/src/chemcache/atomic_densities/atomic_densities.hpp @@ -15,9 +15,9 @@ */ /* - * This file is autogenerated by: generate_densities.py - * - * NOTE: Any modifications made in this file will be lost next time + * This file is autogenerated by: generate_densities.py + * + * NOTE: Any modifications made in this file will be lost next time * generate_densities.py is run. */ @@ -27,17 +27,32 @@ namespace chemcache { // Module declarations will go here +DECLARE_MODULE(three_dash_21g_atom_dm); +DECLARE_MODULE(six_dash_31g_atom_dm); +DECLARE_MODULE(six_dash_31g_star_atom_dm); +DECLARE_MODULE(aug_dash_cc_dash_pvtz_atom_dm); +DECLARE_MODULE(mini_atom_dm); DECLARE_MODULE(sto_dash_3g_atom_dm); namespace atom_dm_mods { inline void set_defaults(pluginplay::ModuleManager& mm) { // Default submodules within this subcollection will be set here + mm.change_submod("3-21g atomic dm", "AO Basis", "3-21g atomic basis"); + mm.change_submod("6-31g atomic dm", "AO Basis", "6-31g atomic basis"); + mm.change_submod("6-31g* atomic dm", "AO Basis", "6-31g* atomic basis"); + mm.change_submod("aug-cc-pvtz atomic dm", "AO Basis", "aug-cc-pvtz atomic basis"); + mm.change_submod("mini atomic dm", "AO Basis", "mini atomic basis"); mm.change_submod("sto-3g atomic dm", "AO Basis", "sto-3g atomic basis"); } inline void load_modules(pluginplay::ModuleManager& mm) { // Modules will be added to the ModuleManager here + mm.add_module("3-21g atomic dm"); + mm.add_module("6-31g atomic dm"); + mm.add_module("6-31g* atomic dm"); + mm.add_module("aug-cc-pvtz atomic dm"); + mm.add_module("mini atomic dm"); mm.add_module("sto-3g atomic dm"); set_defaults(mm); diff --git a/experimental/src/chemcache/atomic_densities/aug-cc-pvtz.cpp b/experimental/src/chemcache/atomic_densities/aug-cc-pvtz.cpp new file mode 100644 index 00000000..6ab655c4 --- /dev/null +++ b/experimental/src/chemcache/atomic_densities/aug-cc-pvtz.cpp @@ -0,0 +1,2337 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_densities.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_densities.py is run. + */ + +#include "atomic_densities.hpp" +#include + +namespace chemcache { + +using atomic_basis_pt = simde::AtomicBasisSetFromZ; +using atomic_den_pt = simde::AtomDenFromZ; +using atomic_den_t = simde::type::el_density; +using tensor_t = simde::type::tensor; +using atomic_bs_t = simde::type::atomic_basis_set; +using ao_bs_t = simde::type::ao_basis_set; +using aos_t = simde::type::ao_space; + +static constexpr auto module_desc = R"( +aug-cc-pvtz atomic densities +--------------------------------- + +This module returns precomputed atomic densities in this basis set. +This module was autogenerated. +)"; + +MODULE_CTOR(aug_dash_cc_dash_pvtz_atom_dm) { + description(module_desc); + satisfies_property_type(); + add_submodule("AO Basis"); + +} + +MODULE_RUN(aug_dash_cc_dash_pvtz_atom_dm) { + const auto& [Z] = atomic_den_pt::unwrap_inputs(inputs); + auto& ao_mod = submods.at("AO Basis"); + auto atom_bs = ao_mod.run_as(Z); + // convert atomic_basis_set -> ao_basis_set -> ao_space + ao_bs_t ao_bs; + ao_bs.add_center(atom_bs); + aos_t aos(ao_bs); + auto rv = results(); + + switch(Z) { + case(1): { + tensor_t atom_dm{ + {0.05644974, 0.12029394, 0.08947532, 0.00187378, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.12029394, 0.25634542, 0.19067119, 0.00399300, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.08947532, 0.19067119, 0.14182232, 0.00297002, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00187378, 0.00399300, 0.00297002, 0.00006220, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(2): { + tensor_t atom_dm{ + {0.25132326, 0.34033022, 0.21426944, 0.00450479, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.34033022, 0.46085927, 0.29015367, 0.00610017, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.21426944, 0.29015367, 0.18267865, 0.00384062, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00450479, 0.00610017, 0.00384062, 0.00008075, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(3): { + tensor_t atom_dm{ + {1.99465418, 0.00045127, 0.01181888, -0.00393316, 0.00111629, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00045127, 0.07341507, 0.15470203, 0.14162787, 0.00199595, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.01181888, 0.15470203, 0.32605113, 0.29841554, 0.00421192, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00393316, 0.14162787, 0.29841554, 0.27323141, 0.00384780, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00111629, 0.00199595, 0.00421192, 0.00384780, 0.00005488, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 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} + case(4): { + tensor_t atom_dm{ + {1.96623218, -0.00077566, 0.03659440, 0.00613910, -0.00135889, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00077566, 0.63548664, 0.25710519, 0.35504862, 0.00300427, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000}, + {0.00036343, 0.68761397, 0.18928008, 0.43494620, 0.00725822, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.08415979, 0.18928008, 0.05581087, 0.12006498, 0.00192813, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(10): { + tensor_t atom_dm{ + {1.90248400, 0.00044741, 0.08647656, 0.00765915, -0.00148621, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00044741, 0.69816645, 0.20965452, 0.42316663, 0.00726138, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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atomic_den_pt::wrap_results(rv, rho); + } + case(11): { + tensor_t atom_dm{ + {1.99986763, 0.00003714, 0.00003268, 0.00041280, 0.00003343, -0.00000191, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00003714, 1.26976504, 0.00098487, 0.39054274, -0.00284755, 0.00078149, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(13): { + tensor_t atom_dm{ + {2.00046660, -0.00001777, 0.00047137, -0.00222348, -0.00048643, 0.00018131, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00001777, 1.90998203, 0.00010027, 0.07080687, 0.00815661, -0.00165507, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00081157, 0.77121279, 0.11867004, 0.48098222, 0.00586867, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00211120, 0.09273519, 0.11867004, 0.02284509, 0.07440925, 0.00081657, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(15): { + tensor_t atom_dm{ + {2.00047024, -0.00002899, 0.00047243, -0.00167512, -0.00019057, 0.00011677, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00002899, 1.82892161, 0.00175800, 0.11631290, 0.00806690, -0.00137453, 0.00000000, 0.00000000, 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0.00000000, 0.00000000}, + {0.00050813, 0.00140880, 0.82154216, 0.10590767, 0.49594289, 0.00591712, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00123753, 0.13144702, 0.10590767, 0.02321944, 0.06446612, 0.00066158, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00055584, 0.00194723, 0.84979510, 0.09108136, 0.50814995, 0.00614805, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00026017, 0.16465420, 0.09108136, 0.02532479, 0.05511314, 0.00054833, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000}, + {0.00041766, 0.00125236, -0.01250959, 1.13830499, 0.03266080, -0.00716063, 0.40309744, 0.00130262, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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{-0.00013913, -0.00116699, 1.99357117, 0.00835785, 0.00802244, -0.01366548, 0.01457894, 0.00092058, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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2.00006868, -0.00079307, 0.00167883, -0.00004675, 0.00014961, -0.00013488, 0.00017740, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00026346, -0.00079307, 1.98752329, -0.00801720, -0.00182646, -0.01664383, 0.01298814, -0.00181485, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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-0.00021210, 0.00054359, 0.00000519, 0.00001560, 0.00013506, 0.00001397, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000956, 2.00005601, -0.00057342, 0.00177666, -0.00002836, 0.00006606, -0.00000837, 0.00016346, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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return atomic_den_pt::wrap_results(rv, rho); + } + case(27): { + tensor_t atom_dm{ + {2.00000193, 0.00000789, -0.00016089, 0.00056621, 0.00001057, 0.00000718, 0.00014727, 0.00001397, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(28): { + tensor_t atom_dm{ + {2.00000018, 0.00000008, -0.00005886, 0.00049004, 0.00002435, -0.00000599, 0.00016717, 0.00000297, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(29): { + tensor_t atom_dm{ + {2.00000189, 0.00000554, -0.00010435, 0.00063247, 0.00002493, -0.00000479, 0.00016910, 0.00001627, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000043, 0.00000025, -0.00015980, -0.00000192, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000959, -0.00049867, 0.00516147, -0.20373271, 0.32406266, 0.15161236, 0.00118016, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00000629, 0.00005736, -0.00093650, -0.00158909, 0.00253810, 0.00118016, 0.00000966, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(32): { + tensor_t atom_dm{ + {1.99999532, 0.00000183, -0.00007672, 0.00004167, 0.00010088, 0.00004874, -0.00000604, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000183, 2.00039962, -0.00037278, 0.00046606, -0.00083379, -0.00016478, 0.00008150, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00004167, 0.00046606, -0.00063943, 0.73327664, 0.35525847, 0.34030065, 0.00321830, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00010088, -0.00083379, 0.05597661, 0.35525847, 0.17375949, 0.16510428, 0.00151499, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000198, 2.00033145, -0.00042778, 0.00022410, -0.00070520, -0.00015493, 0.00005304, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00007477, -0.00042778, 1.90652672, -0.00101036, 0.06911503, 0.00765853, -0.00145270, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.15790853, 0.16738714, 0.00188303, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00000184, 0.00005304, -0.00145270, 0.00407487, 0.00172642, 0.00188303, 0.00002243, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.37301857, 0.00314485, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000288, -0.00025007, 0.08108811, 0.33713387, 0.14228706, 0.15391853, 0.00123529, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(35): { + tensor_t atom_dm{ + {2.00000601, 0.00000289, -0.00007159, 0.00011030, -0.00004025, 0.00002607, 0.00000513, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000289, 2.00005150, -0.00050853, 0.00069048, 0.00014373, 0.00026932, 0.00000772, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + default: { + throw std::out_of_range("Atomic Density not available for Z"); + } + } +} + +} // namespace chemcache diff --git a/experimental/src/chemcache/atomic_densities/mini.cpp b/experimental/src/chemcache/atomic_densities/mini.cpp new file mode 100644 index 00000000..0a891502 --- /dev/null +++ b/experimental/src/chemcache/atomic_densities/mini.cpp @@ -0,0 +1,2521 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_densities.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_densities.py is run. + */ + +#include "atomic_densities.hpp" +#include + +namespace chemcache { + +using atomic_basis_pt = simde::AtomicBasisSetFromZ; +using atomic_den_pt = simde::AtomDenFromZ; +using atomic_den_t = simde::type::el_density; +using tensor_t = simde::type::tensor; +using atomic_bs_t = simde::type::atomic_basis_set; +using ao_bs_t = simde::type::ao_basis_set; +using aos_t = simde::type::ao_space; + +static constexpr auto module_desc = R"( +mini atomic densities +--------------------------------- + +This module returns precomputed atomic densities in this basis set. +This module was autogenerated. +)"; + +MODULE_CTOR(mini_atom_dm) { + description(module_desc); + satisfies_property_type(); + add_submodule("AO Basis"); + +} + +MODULE_RUN(mini_atom_dm) { + const auto& [Z] = atomic_den_pt::unwrap_inputs(inputs); + auto& ao_mod = submods.at("AO Basis"); + auto atom_bs = ao_mod.run_as(Z); + // convert atomic_basis_set -> ao_basis_set -> ao_space + ao_bs_t ao_bs; + ao_bs.add_center(atom_bs); + aos_t aos(ao_bs); + auto rv = results(); + + switch(Z) { + case(1): { + tensor_t atom_dm{1.00000000}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(2): { + tensor_t atom_dm{2.00000000}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(3): { + tensor_t atom_dm{ + {2.01173079, -0.11671252}, + {-0.11671252, 1.02147917}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(4): { + tensor_t atom_dm{ + {2.05654383, -0.34100565}, + {-0.34100565, 2.05654383}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(5): { + tensor_t atom_dm{ + {2.06904316, -0.37795936, 0.00000000, 0.00000000, 0.00000000}, + {-0.37795936, 2.06904316, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.33333333, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.33333333, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33333333}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(6): { + tensor_t atom_dm{ + {2.07700227, -0.39991735, 0.00000000, 0.00000000, 0.00000000}, + {-0.39991735, 2.07700227, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.66666667, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.66666667, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.66666667}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(7): { + tensor_t atom_dm{ + {2.08119301, -0.41106974, 0.00000000, 0.00000000, 0.00000000}, + {-0.41106974, 2.08119301, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(8): { + tensor_t atom_dm{ + {2.08600150, -0.42355549, 0.00000000, 0.00000000, 0.00000000}, + {-0.42355549, 2.08600150, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.33333333, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.33333333, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.33333333}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(9): { + tensor_t atom_dm{ + {2.08820832, -0.42918219, 0.00000000, 0.00000000, 0.00000000}, + {-0.42918219, 2.08820832, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.66666667, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.66666667, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.66666667}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(10): { + tensor_t atom_dm{ + {2.09028104, -0.43441081, 0.00000000, 0.00000000, 0.00000000}, + {-0.43441081, 2.09028104, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(11): { + tensor_t atom_dm{ + {2.10003448, -0.46109936, 0.02435210, 0.00000000, 0.00000000, 0.00000000}, + {-0.46109936, 2.12790882, -0.17112602, 0.00000000, 0.00000000, 0.00000000}, + {0.02435210, -0.17112602, 1.02918324, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(12): { + tensor_t atom_dm{ + {2.11037495, -0.49320833, 0.08503903, 0.00000000, 0.00000000, 0.00000000}, + {-0.49320833, 2.20685630, -0.45756060, 0.00000000, 0.00000000, 0.00000000}, + {0.08503903, -0.45756060, 2.09501702, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(13): { + tensor_t atom_dm{ + {2.11832569, -0.51631860, 0.10905416, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.51631860, 2.25589081, -0.55288775, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.10905416, -0.55288775, 2.13565808, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.98625257, 0.00000000, 0.00000000, 0.01240598, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98625257, 0.00000000, 0.00000000, 0.01240598, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98625257, 0.00000000, 0.00000000, 0.01240598}, + {0.00000000, 0.00000000, 0.00000000, 0.01240598, 0.00000000, 0.00000000, 0.34337513, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01240598, 0.00000000, 0.00000000, 0.34337513, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01240598, 0.00000000, 0.00000000, 0.34337513}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(14): { + tensor_t atom_dm{ + {2.12576989, -0.53637470, 0.12756259, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.53637470, 2.28954190, -0.60854261, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.12756259, -0.60854261, 2.16185846, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.00021001, 0.00000000, 0.00000000, -0.06935997, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00021001, 0.00000000, -0.00000000, -0.06935997, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00021001, -0.00000000, -0.00000000, -0.06935997}, + {0.00000000, 0.00000000, 0.00000000, -0.06935997, -0.00000000, -0.00000000, 0.69154761, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.06935997, -0.00000000, 0.00000000, 0.69154761, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06935997, 0.00000000, 0.00000000, 0.69154761}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(15): { + tensor_t atom_dm{ + {2.13214588, -0.55333201, 0.14226126, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.55333201, 2.31862602, -0.65391702, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.14226126, -0.65391702, 2.18451791, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.02378890, 0.00000000, 0.00000000, -0.16973676, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.02378890, 0.00000000, -0.00000000, -0.16973676, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.02378890, -0.00000000, -0.00000000, -0.16973676}, + {0.00000000, 0.00000000, 0.00000000, -0.16973676, -0.00000000, -0.00000000, 1.04569941, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.16973676, -0.00000000, 0.00000000, 1.04569941, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.16973676, 0.00000000, 0.00000000, 1.04569941}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(16): { + tensor_t atom_dm{ + {2.13830266, -0.56941459, -0.15521842, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.56941459, 2.34586816, 0.69417533, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.15521842, 0.69417533, 2.20550439, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.05477058, 0.00000000, 0.00000000, -0.28210464, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.05477058, 0.00000000, -0.00000000, -0.28210464, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.05477058, -0.00000000, -0.00000000, -0.28210464}, + {0.00000000, 0.00000000, 0.00000000, -0.28210464, -0.00000000, -0.00000000, 1.40395040, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.28210464, -0.00000000, 0.00000000, 1.40395040, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.28210464, 0.00000000, 0.00000000, 1.40395040}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(17): { + tensor_t atom_dm{ + {2.14370218, -0.58337921, -0.16580920, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.58337921, 2.36980365, 0.72822587, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.16580920, 0.72822587, 2.22386984, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.09082225, 0.00000000, 0.00000000, -0.40224190, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.09082225, 0.00000000, -0.00000000, -0.40224190, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.09082225, -0.00000000, -0.00000000, -0.40224190}, + {0.00000000, 0.00000000, 0.00000000, -0.40224190, -0.00000000, -0.00000000, 1.76603697, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.40224190, -0.00000000, 0.00000000, 1.76603697, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.40224190, 0.00000000, 0.00000000, 1.76603697}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(18): { + tensor_t atom_dm{ + {2.14828966, -0.59531943, -0.17491812, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.59531943, 2.39152024, 0.75869980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.17491812, 0.75869980, 2.24079156, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.13154003, 0.00000000, 0.00000000, -0.52951189, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.13154003, 0.00000000, -0.00000000, -0.52951189, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.13154003, -0.00000000, -0.00000000, -0.52951189}, + {0.00000000, 0.00000000, 0.00000000, -0.52951189, -0.00000000, -0.00000000, 2.13154003, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.52951189, -0.00000000, 0.00000000, 2.13154003, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.52951189, 0.00000000, 0.00000000, 2.13154003}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(19): { + tensor_t atom_dm{ + {2.15361105, -0.61117013, 0.19225076, -0.01533020, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.61117013, 2.43360959, -0.83112626, 0.06689318, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.19225076, -0.83112626, 2.34154218, -0.27002150, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01533020, 0.06689318, -0.27002150, 1.06282227, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.15877429, 0.00000000, 0.00000000, -0.58545526, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.15877429, 0.00000000, -0.00000000, -0.58545526, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.15877429, -0.00000000, -0.00000000, -0.58545526}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.58545526, -0.00000000, -0.00000000, 2.15877429, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.58545526, -0.00000000, 0.00000000, 2.15877429, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.58545526, 0.00000000, 0.00000000, 2.15877429}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(20): { + tensor_t atom_dm{ + {2.15925538, -0.62838655, 0.21566390, -0.04743699, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.62838655, 2.48189276, -0.92277584, 0.19336879, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.21566390, -0.92277584, 2.50471370, -0.66266425, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04743699, 0.19336879, -0.66266425, 2.17652801, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.18317212, 0.00000000, 0.00000000, -0.63237351, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.18317212, 0.00000000, -0.00000000, -0.63237351, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.18317212, -0.00000000, -0.00000000, -0.63237351}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.63237351, -0.00000000, -0.00000000, 2.18317212, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.63237351, -0.00000000, 0.00000000, 2.18317212, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.63237351, 0.00000000, 0.00000000, 2.18317212}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(21): { + tensor_t atom_dm{ + {2.16270792, -0.63656554, 0.21909554, -0.04353703, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.63656554, 2.49300412, -0.92986615, 0.17165806, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.21909554, -0.92986615, 2.48319442, -0.60341785, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04353703, 0.17165806, -0.60341785, 2.14801504, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19225322, 0.00000000, 0.00000000, -0.64920547, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19225322, 0.00000000, -0.00000000, -0.64920547, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19225322, -0.00000000, -0.00000000, -0.64920547, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.64920547, -0.00000000, -0.00000000, 2.19225322, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.64920547, -0.00000000, 0.00000000, 2.19225322, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.64920547, 0.00000000, 0.00000000, 2.19225322, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(22): { + tensor_t atom_dm{ + {2.16607464, -0.64526331, 0.22446814, -0.04325698, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.64526331, 2.50993394, -0.94949894, 0.17272984, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.22446814, -0.94949894, 2.48354935, -0.57891652, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04325698, 0.17272984, -0.57891652, 2.13605229, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.20216713, 0.00000000, 0.00000000, -0.66723745, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.20216713, 0.00000000, -0.00000000, -0.66723745, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.20216713, -0.00000000, -0.00000000, -0.66723745, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.66723745, -0.00000000, -0.00000000, 2.20216713, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.66723745, -0.00000000, 0.00000000, 2.20216713, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.66723745, 0.00000000, 0.00000000, 2.20216713, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(23): { + tensor_t atom_dm{ + {2.16911787, -0.65291959, 0.22923752, -0.04305127, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.65291959, 2.52384449, -0.96566921, 0.17035552, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.22923752, -0.96566921, 2.48922376, -0.56852620, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04305127, 0.17035552, -0.56852620, 2.13102847, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21067514, 0.00000000, 0.00000000, -0.68244728, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21067514, 0.00000000, -0.00000000, -0.68244728, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21067514, -0.00000000, -0.00000000, -0.68244728, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.68244728, -0.00000000, -0.00000000, 2.21067514, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.68244728, -0.00000000, 0.00000000, 2.21067514, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.68244728, 0.00000000, 0.00000000, 2.21067514, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.60000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.60000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.60000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.60000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.60000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(24): { + tensor_t atom_dm{ + {2.17180789, -0.65971827, 0.23268832, -0.04207948, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.65971827, 2.53663802, -0.97883865, 0.17021772, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.23268832, -0.97883865, 2.48341875, -0.53693193, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04207948, 0.17021772, -0.53693193, 2.11688940, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21709478, 0.00000000, 0.00000000, -0.69377209, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21709478, 0.00000000, -0.00000000, -0.69377209, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21709478, -0.00000000, -0.00000000, -0.69377209, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.69377209, -0.00000000, -0.00000000, 2.21709478, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.69377209, -0.00000000, 0.00000000, 2.21709478, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.69377209, 0.00000000, 0.00000000, 2.21709478, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.80000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.80000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.80000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.80000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.80000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(25): { + tensor_t atom_dm{ + {2.17452411, -0.66613930, 0.23594164, -0.04043706, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.66613930, 2.54620153, -0.98784742, 0.15886983, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.23594164, -0.98784742, 2.48299996, -0.51868760, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04043706, 0.15886983, -0.51868760, 2.10940592, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22471931, 0.00000000, 0.00000000, -0.70706250, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22471931, 0.00000000, -0.00000000, -0.70706250, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22471931, -0.00000000, -0.00000000, -0.70706250, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.70706250, -0.00000000, -0.00000000, 2.22471931, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.70706250, -0.00000000, 0.00000000, 2.22471931, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.70706250, 0.00000000, 0.00000000, 2.22471931, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(26): { + tensor_t atom_dm{ + {2.17676972, -0.67157555, 0.23845475, -0.03851438, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.67157555, 2.55529203, -0.99603054, 0.15001051, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.23845475, -0.99603054, 2.47768704, -0.49010109, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03851438, 0.15001051, -0.49010109, 2.09797807, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23067968, 0.00000000, 0.00000000, -0.71733707, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23067968, 0.00000000, -0.00000000, -0.71733707, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23067968, -0.00000000, -0.00000000, -0.71733707, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.71733707, -0.00000000, -0.00000000, 2.23067968, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.71733707, -0.00000000, 0.00000000, 2.23067968, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.71733707, 0.00000000, 0.00000000, 2.23067968, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(27): { + tensor_t atom_dm{ + {2.17888645, -0.67659482, 0.24086179, -0.03684206, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.67659482, 2.56314544, -1.00314699, 0.14049450, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.24086179, -1.00314699, 2.47563310, -0.47011428, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03684206, 0.14049450, -0.47011428, 2.09044253, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23612505, 0.00000000, 0.00000000, -0.72663961, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23612505, 0.00000000, -0.00000000, -0.72663961, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23612505, -0.00000000, -0.00000000, -0.72663961, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.72663961, -0.00000000, -0.00000000, 2.23612505, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.72663961, -0.00000000, 0.00000000, 2.23612505, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.72663961, 0.00000000, 0.00000000, 2.23612505, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.40000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.40000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.40000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.40000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.40000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(28): { + tensor_t atom_dm{ + {2.18078517, -0.68107116, 0.24293589, -0.03526299, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.68107116, 2.57008662, -1.00927147, 0.13212691, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.24293589, -1.00927147, 2.47320465, -0.45061803, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03526299, 0.13212691, -0.45061803, 2.08335638, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24090923, 0.00000000, 0.00000000, -0.73474875, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24090923, 0.00000000, -0.00000000, -0.73474875, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24090923, -0.00000000, -0.00000000, -0.73474875, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.73474875, -0.00000000, -0.00000000, 2.24090923, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.73474875, -0.00000000, 0.00000000, 2.24090923, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.73474875, 0.00000000, 0.00000000, 2.24090923, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.60000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.60000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.60000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.60000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.60000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(29): { + tensor_t atom_dm{ + {2.18256562, -0.68523181, 0.24476808, -0.03377055, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.68523181, 2.57642724, -1.01483065, 0.12396354, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.24476808, -1.01483065, 2.47167684, -0.43402943, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03377055, 0.12396354, -0.43402943, 2.07759336, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24500455, 0.00000000, 0.00000000, -0.74164434, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24500455, 0.00000000, -0.00000000, -0.74164434, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24500455, -0.00000000, -0.00000000, -0.74164434, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.74164434, -0.00000000, -0.00000000, 2.24500455, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.74164434, -0.00000000, 0.00000000, 2.24500455, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.74164434, 0.00000000, 0.00000000, 2.24500455, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.80000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.80000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.80000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.80000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.80000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(30): { + tensor_t atom_dm{ + {2.18484974, -0.69170731, 0.25247027, -0.04314054, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.69170731, 2.59309723, -1.04443653, 0.16463339, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.25247027, -1.04443653, 2.52550384, -0.53525062, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04314054, 0.16463339, -0.53525062, 2.11494152, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25179611, 0.00000000, 0.00000000, -0.75298971, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25179611, 0.00000000, -0.00000000, -0.75298971, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25179611, -0.00000000, -0.00000000, -0.75298971, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.75298971, -0.00000000, -0.00000000, 2.25179611, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.75298971, -0.00000000, 0.00000000, 2.25179611, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.75298971, 0.00000000, 0.00000000, 2.25179611, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(31): { + tensor_t atom_dm{ + {2.18690176, -0.69804717, -0.26134696, -0.05309504, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.69804717, 2.61205461, 1.07963694, 0.20760979, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.26134696, 1.07963694, 2.59173391, 0.64378570, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.05309504, 0.20760979, 0.64378570, 2.16162383, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25758785, 0.00000000, 0.00000000, -0.76411107, -0.00000000, -0.00000000, 0.00645369, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25758785, 0.00000000, -0.00000000, -0.76411107, -0.00000000, 0.00000000, 0.00645369, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25758785, -0.00000000, -0.00000000, -0.76411107, 0.00000000, 0.00000000, 0.00645369, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.76411107, -0.00000000, -0.00000000, 2.26810578, 0.00000000, 0.00000000, -0.05949536, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.76411107, -0.00000000, 0.00000000, 2.26810578, 0.00000000, -0.00000000, -0.05949536, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76411107, 0.00000000, 0.00000000, 2.26810578, -0.00000000, -0.00000000, -0.05949536, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00645369, 0.00000000, 0.00000000, -0.05949536, -0.00000000, -0.00000000, 0.34504042, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00645369, 0.00000000, -0.00000000, -0.05949536, -0.00000000, 0.00000000, 0.34504042, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00645369, -0.00000000, -0.00000000, -0.05949536, 0.00000000, 0.00000000, 0.34504042, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(32): { + tensor_t atom_dm{ + {2.18902625, -0.70455987, 0.26966204, -0.06072279, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.70455987, 2.63137190, -1.11309263, 0.24219958, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.26966204, -1.11309263, 2.64719591, -0.72125866, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.06072279, 0.24219958, -0.72125866, 2.19824717, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26792113, 0.00000000, 0.00000000, -0.78534166, -0.00000000, -0.00000000, 0.03692918, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26792113, 0.00000000, -0.00000000, -0.78534166, -0.00000000, 0.00000000, 0.03692918, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.26792113, -0.00000000, -0.00000000, -0.78534166, 0.00000000, 0.00000000, 0.03692918, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.78534166, -0.00000000, -0.00000000, 2.30460147, 0.00000000, 0.00000000, -0.16431923, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.78534166, -0.00000000, 0.00000000, 2.30460147, 0.00000000, -0.00000000, -0.16431923, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.78534166, 0.00000000, 0.00000000, 2.30460147, -0.00000000, -0.00000000, -0.16431923, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03692918, 0.00000000, 0.00000000, -0.16431923, -0.00000000, -0.00000000, 0.70357879, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03692918, 0.00000000, -0.00000000, -0.16431923, -0.00000000, 0.00000000, 0.70357879, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03692918, -0.00000000, -0.00000000, -0.16431923, 0.00000000, 0.00000000, 0.70357879, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(33): { + tensor_t atom_dm{ + {2.19108577, -0.71086659, 0.27739718, -0.06698653, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.71086659, 2.65010661, -1.14440352, 0.27125664, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.27739718, -1.14440352, 2.69592602, -0.78289221, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.06698653, 0.27125664, -0.78289221, 2.22907910, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28009685, 0.00000000, 0.00000000, -0.81172736, -0.00000000, -0.00000000, 0.07674501, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28009685, 0.00000000, -0.00000000, -0.81172736, -0.00000000, 0.00000000, 0.07674501, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28009685, -0.00000000, -0.00000000, -0.81172736, 0.00000000, 0.00000000, 0.07674501, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.81172736, -0.00000000, -0.00000000, 2.35632816, 0.00000000, 0.00000000, -0.29605075, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.81172736, -0.00000000, 0.00000000, 2.35632816, 0.00000000, -0.00000000, -0.29605075, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.81172736, 0.00000000, 0.00000000, 2.35632816, -0.00000000, -0.00000000, -0.29605075, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.07674501, 0.00000000, 0.00000000, -0.29605075, -0.00000000, -0.00000000, 1.07475575, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.07674501, 0.00000000, -0.00000000, -0.29605075, -0.00000000, 0.00000000, 1.07475575, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.07674501, -0.00000000, -0.00000000, -0.29605075, 0.00000000, 0.00000000, 1.07475575, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(34): { + tensor_t atom_dm{ + {2.19310811, -0.71720194, 0.28537818, -0.07303550, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.71720194, 2.66962906, -1.17700283, 0.29841666, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.28537818, -1.17700283, 2.74716194, -0.84399845, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.07303550, 0.29841666, -0.84399845, 2.26114559, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.29297359, 0.00000000, 0.00000000, -0.84096337, -0.00000000, -0.00000000, 0.12301027, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.29297359, 0.00000000, -0.00000000, -0.84096337, -0.00000000, 0.00000000, 0.12301027, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.29297359, -0.00000000, -0.00000000, -0.84096337, 0.00000000, 0.00000000, 0.12301027, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.84096337, -0.00000000, -0.00000000, 2.41939147, 0.00000000, 0.00000000, -0.44609635, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.84096337, -0.00000000, 0.00000000, 2.41939147, 0.00000000, -0.00000000, -0.44609635, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.84096337, 0.00000000, 0.00000000, 2.41939147, -0.00000000, -0.00000000, -0.44609635, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.12301027, 0.00000000, 0.00000000, -0.44609635, -0.00000000, -0.00000000, 1.45559580, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.12301027, 0.00000000, -0.00000000, -0.44609635, -0.00000000, 0.00000000, 1.45559580, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.12301027, -0.00000000, -0.00000000, -0.44609635, 0.00000000, 0.00000000, 1.45559580, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(35): { + tensor_t atom_dm{ + {2.19500541, -0.72325190, 0.29203785, -0.07762966, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.72325190, 2.68891028, -1.20607882, 0.32497606, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.29203785, -1.20607882, 2.78060699, -0.87762990, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.07762966, 0.32497606, -0.87762990, 2.27843465, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30728798, 0.00000000, 0.00000000, -0.87442710, -0.00000000, -0.00000000, 0.17577664, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30728798, 0.00000000, -0.00000000, -0.87442710, -0.00000000, 0.00000000, 0.17577664, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30728798, -0.00000000, -0.00000000, -0.87442710, 0.00000000, 0.00000000, 0.17577664, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.87442710, -0.00000000, -0.00000000, 2.49556648, 0.00000000, 0.00000000, -0.61535585, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.87442710, -0.00000000, 0.00000000, 2.49556648, 0.00000000, -0.00000000, -0.61535585, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.87442710, 0.00000000, 0.00000000, 2.49556648, -0.00000000, -0.00000000, -0.61535585, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.17577664, 0.00000000, 0.00000000, -0.61535585, -0.00000000, -0.00000000, 1.84753152, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.17577664, 0.00000000, -0.00000000, -0.61535585, -0.00000000, 0.00000000, 1.84753152, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.17577664, -0.00000000, -0.00000000, -0.61535585, 0.00000000, 0.00000000, 1.84753152, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(36): { + tensor_t atom_dm{ + {2.19708231, -0.72957808, 0.29933712, -0.08249504, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.72957808, 2.70770072, -1.23576425, 0.34770337, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.29933712, -1.23576425, 2.82340094, -0.92352929, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.08249504, 0.34770337, -0.92352929, 2.30355867, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32293572, 0.00000000, 0.00000000, -0.91173203, -0.00000000, -0.00000000, 0.23409872, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32293572, 0.00000000, -0.00000000, -0.91173203, -0.00000000, 0.00000000, 0.23409872, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32293572, -0.00000000, -0.00000000, -0.91173203, 0.00000000, 0.00000000, 0.23409872, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.91173203, -0.00000000, -0.00000000, 2.58341525, 0.00000000, 0.00000000, -0.80041388, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.91173203, -0.00000000, 0.00000000, 2.58341525, 0.00000000, -0.00000000, -0.80041388, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.91173203, 0.00000000, 0.00000000, 2.58341525, -0.00000000, -0.00000000, -0.80041388, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.23409872, 0.00000000, 0.00000000, -0.80041388, -0.00000000, -0.00000000, 2.24916016, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.23409872, 0.00000000, -0.00000000, -0.80041388, -0.00000000, 0.00000000, 2.24916016, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.23409872, -0.00000000, -0.00000000, -0.80041388, 0.00000000, 0.00000000, 2.24916016, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(37): { + tensor_t atom_dm{ + {2.19941524, -0.73680156, 0.30679445, -0.09019050, -0.00738141, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.73680156, 2.73021672, -1.26987958, 0.39453057, 0.04044313, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.30679445, -1.26987958, 2.86516519, -0.98562117, -0.08465419, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.09019050, 0.39453057, -0.98562117, 2.41883022, 0.32157066, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00738141, 0.04044313, -0.08465419, 0.32157066, 1.08596999, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.33586177, 0.00000000, 0.00000000, -0.94387704, -0.00000000, -0.00000000, 0.26674357, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.33586177, 0.00000000, -0.00000000, -0.94387704, -0.00000000, 0.00000000, 0.26674357, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.33586177, -0.00000000, -0.00000000, -0.94387704, 0.00000000, 0.00000000, 0.26674357, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.94387704, -0.00000000, -0.00000000, 2.66528259, 0.00000000, 0.00000000, -0.91298640, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.94387704, -0.00000000, 0.00000000, 2.66528259, 0.00000000, -0.00000000, -0.91298640, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.94387704, 0.00000000, 0.00000000, 2.66528259, -0.00000000, -0.00000000, -0.91298640, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.26674357, 0.00000000, 0.00000000, -0.91298640, -0.00000000, -0.00000000, 2.31434071, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.26674357, 0.00000000, -0.00000000, -0.91298640, -0.00000000, 0.00000000, 2.31434071, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.26674357, -0.00000000, -0.00000000, -0.91298640, 0.00000000, 0.00000000, 2.31434071, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(38): { + tensor_t atom_dm{ + {2.20122451, -0.74348158, 0.31847439, -0.10297793, -0.02339671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.74348158, 2.75517632, -1.31774093, 0.44716743, 0.10575487, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.31847439, -1.31774093, 2.95816767, -1.12619652, -0.25352469, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.10297793, 0.44716743, -1.12619652, 2.62927809, 0.75849091, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02339671, 0.10575487, -0.25352469, 0.75849091, 2.22090496, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34914733, 0.00000000, 0.00000000, -0.97554876, -0.00000000, -0.00000000, 0.29535629, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34914733, 0.00000000, -0.00000000, -0.97554876, -0.00000000, 0.00000000, 0.29535629, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34914733, -0.00000000, -0.00000000, -0.97554876, 0.00000000, 0.00000000, 0.29535629, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.97554876, -0.00000000, -0.00000000, 2.74176480, 0.00000000, 0.00000000, -1.00956488, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.97554876, -0.00000000, 0.00000000, 2.74176480, 0.00000000, -0.00000000, -1.00956488, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.97554876, 0.00000000, 0.00000000, 2.74176480, -0.00000000, -0.00000000, -1.00956488, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.29535629, 0.00000000, 0.00000000, -1.00956488, -0.00000000, -0.00000000, 2.37377594, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.29535629, 0.00000000, -0.00000000, -1.00956488, -0.00000000, 0.00000000, 2.37377594, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.29535629, -0.00000000, -0.00000000, -1.00956488, 0.00000000, 0.00000000, 2.37377594, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(39): { + tensor_t atom_dm{ + {2.20245263, -0.74805267, 0.32698969, -0.10712864, 0.02519637, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.74805267, 2.77229240, -1.35156109, 0.45838490, -0.09901504, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.32698969, -1.35156109, 3.03048834, -1.18499492, 0.30413963, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.10712864, 0.45838490, -1.18499492, 2.57118841, -0.59155591, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02519637, -0.09901504, 0.30413963, -0.59155591, 2.13670514, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.35876787, 0.00000000, 0.00000000, -0.99722811, -0.00000000, -0.00000000, 0.31191040, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.35876787, 0.00000000, -0.00000000, -0.99722811, -0.00000000, 0.00000000, 0.31191040, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.35876787, -0.00000000, -0.00000000, -0.99722811, 0.00000000, 0.00000000, 0.31191040, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.99722811, -0.00000000, -0.00000000, 2.79054237, 0.00000000, 0.00000000, -1.06674473, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.99722811, -0.00000000, 0.00000000, 2.79054237, 0.00000000, -0.00000000, -1.06674473, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.99722811, 0.00000000, 0.00000000, 2.79054237, -0.00000000, -0.00000000, -1.06674473, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31191040, 0.00000000, 0.00000000, -1.06674473, -0.00000000, -0.00000000, 2.41018455, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31191040, 0.00000000, -0.00000000, -1.06674473, -0.00000000, 0.00000000, 2.41018455, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31191040, -0.00000000, -0.00000000, -1.06674473, 0.00000000, 0.00000000, 2.41018455, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.97983238, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04484151, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.97983238, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04484151, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.97983238, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04484151, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.97983238, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04484151, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.97983238, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04484151}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04484151, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20729972, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04484151, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20729972, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04484151, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20729972, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04484151, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20729972, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04484151, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20729972}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(40): { + tensor_t atom_dm{ + {2.20397932, -0.75354687, 0.33437203, -0.11254902, 0.02685860, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.75354687, 2.79264965, -1.38431426, 0.48659408, -0.10770006, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.33437203, -1.38431426, 3.07707243, -1.23549189, 0.32042047, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.11254902, 0.48659408, -1.23549189, 2.61930549, -0.63646619, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02685860, -0.10770006, 0.32042047, -0.63646619, 2.15500529, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36935096, 0.00000000, 0.00000000, -1.02110651, -0.00000000, -0.00000000, 0.33033100, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36935096, 0.00000000, -0.00000000, -1.02110651, -0.00000000, 0.00000000, 0.33033100, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36935096, -0.00000000, -0.00000000, -1.02110651, 0.00000000, 0.00000000, 0.33033100, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.02110651, -0.00000000, -0.00000000, 2.84442943, 0.00000000, 0.00000000, -1.12838899, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.02110651, -0.00000000, 0.00000000, 2.84442943, 0.00000000, -0.00000000, -1.12838899, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.02110651, 0.00000000, 0.00000000, 2.84442943, -0.00000000, -0.00000000, -1.12838899, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33033100, 0.00000000, 0.00000000, -1.12838899, -0.00000000, -0.00000000, 2.45042282, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33033100, 0.00000000, -0.00000000, -1.12838899, -0.00000000, 0.00000000, 2.45042282, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33033100, -0.00000000, -0.00000000, -1.12838899, 0.00000000, 0.00000000, 2.45042282, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98477802, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00112671, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98477802, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00112671, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98477802, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00112671, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98477802, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00112671, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98477802, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00112671}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00112671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.41484235, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00112671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.41484235, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00112671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.41484235, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00112671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.41484235, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00112671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.41484235}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(41): { + tensor_t atom_dm{ + {2.20590746, -0.75919236, 0.34111674, -0.11752996, 0.02743804, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.75919236, 2.80842308, -1.41088631, 0.50792867, -0.11259833, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.34111674, -1.41088631, 3.12310728, -1.28766708, 0.32164293, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.11752996, 0.50792867, -1.28766708, 2.66824690, -0.67022379, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02743804, -0.11259833, 0.32164293, -0.67022379, 2.16844593, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.37920164, 0.00000000, 0.00000000, -1.04320815, -0.00000000, -0.00000000, 0.34704244, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.37920164, 0.00000000, -0.00000000, -1.04320815, -0.00000000, 0.00000000, 0.34704244, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.37920164, -0.00000000, -0.00000000, -1.04320815, 0.00000000, 0.00000000, 0.34704244, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.04320815, -0.00000000, -0.00000000, 2.89409359, 0.00000000, 0.00000000, -1.18369297, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.04320815, -0.00000000, 0.00000000, 2.89409359, 0.00000000, -0.00000000, -1.18369297, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.04320815, 0.00000000, 0.00000000, 2.89409359, -0.00000000, -0.00000000, -1.18369297, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34704244, 0.00000000, 0.00000000, -1.18369297, -0.00000000, -0.00000000, 2.48729966, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34704244, 0.00000000, -0.00000000, -1.18369297, -0.00000000, 0.00000000, 2.48729966, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34704244, -0.00000000, -0.00000000, -1.18369297, 0.00000000, 0.00000000, 2.48729966, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99504765, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.05346285, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99504765, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.05346285, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99504765, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05346285, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99504765, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.05346285, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99504765, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.05346285}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.05346285, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.62512823, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.05346285, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.62512823, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05346285, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.62512823, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.05346285, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.62512823, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.05346285, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.62512823}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(42): { + tensor_t atom_dm{ + {2.20741837, -0.76409601, 0.34770544, -0.12158395, 0.02803340, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.76409601, 2.82434104, -1.43740193, 0.52466129, -0.11572306, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.34770544, -1.43740193, 3.16728983, -1.33187943, 0.32714122, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.12158395, 0.52466129, -1.33187943, 2.70298509, -0.68608773, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02803340, -0.11572306, 0.32714122, -0.68608773, 2.17426611, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.38790556, 0.00000000, 0.00000000, -1.06275464, -0.00000000, -0.00000000, 0.36165196, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.38790556, 0.00000000, -0.00000000, -1.06275464, -0.00000000, 0.00000000, 0.36165196, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.38790556, -0.00000000, -0.00000000, -1.06275464, 0.00000000, 0.00000000, 0.36165196, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.06275464, -0.00000000, -0.00000000, 2.93830255, 0.00000000, 0.00000000, -1.23200704, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.06275464, -0.00000000, 0.00000000, 2.93830255, 0.00000000, -0.00000000, -1.23200704, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.06275464, 0.00000000, 0.00000000, 2.93830255, -0.00000000, -0.00000000, -1.23200704, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36165196, 0.00000000, 0.00000000, -1.23200704, -0.00000000, -0.00000000, 2.52008865, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36165196, 0.00000000, -0.00000000, -1.23200704, -0.00000000, 0.00000000, 2.52008865, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36165196, -0.00000000, -0.00000000, -1.23200704, 0.00000000, 0.00000000, 2.52008865, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00933399, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.11521837, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00933399, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.11521837, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00933399, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.11521837, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00933399, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.11521837, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00933399, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.11521837}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.11521837, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.83805764, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.11521837, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.83805764, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.11521837, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.83805764, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.11521837, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.83805764, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.11521837, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.83805764}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(43): { + tensor_t atom_dm{ + {2.20896750, -0.76884865, 0.35345855, -0.12475893, 0.02738951, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.76884865, 2.83867647, -1.46044893, 0.53844007, -0.11384983, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.35345855, -1.46044893, 3.20397348, -1.36409249, 0.31782478, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.12475893, 0.53844007, -1.36409249, 2.71660212, -0.66836034, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02738951, -0.11384983, 0.31782478, -0.66836034, 2.16461034, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32092351, 0.00000000, 0.00000000, -0.94382103, -0.00000000, -0.00000000, 0.29069562, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32092351, 0.00000000, -0.00000000, -0.94382103, -0.00000000, 0.00000000, 0.29069562, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32092351, -0.00000000, -0.00000000, -0.94382103, 0.00000000, 0.00000000, 0.29069562, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.94382103, -0.00000000, -0.00000000, 2.81216115, 0.00000000, 0.00000000, -1.13810644, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.94382103, -0.00000000, 0.00000000, 2.81216115, 0.00000000, -0.00000000, -1.13810644, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.94382103, 0.00000000, 0.00000000, 2.81216115, -0.00000000, -0.00000000, -1.13810644, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.29069562, 0.00000000, 0.00000000, -1.13810644, -0.00000000, -0.00000000, 2.46475883, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.29069562, 0.00000000, -0.00000000, -1.13810644, -0.00000000, 0.00000000, 2.46475883, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.29069562, -0.00000000, -0.00000000, -1.13810644, 0.00000000, 0.00000000, 2.46475883, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.02706690, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.18237625, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.02706690, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.18237625, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.02706690, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.18237625, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.02706690, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.18237625, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.02706690, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.18237625}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.18237625, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 1.05298771, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.18237625, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 1.05298771, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.18237625, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.05298771, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.18237625, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.05298771, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.18237625, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.05298771}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(44): { + tensor_t atom_dm{ + {2.21031602, -0.77322004, 0.35946896, -0.12793608, 0.02694505, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.77322004, 2.85283444, -1.48432669, 0.55091496, -0.11090478, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.35946896, -1.48432669, 3.24538798, -1.39907064, 0.31456037, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.12793608, 0.55091496, -1.39907064, 2.72537163, -0.63820805, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02694505, -0.11090478, 0.31456037, -0.63820805, 2.14958539, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32806995, 0.00000000, 0.00000000, -0.95952579, -0.00000000, -0.00000000, 0.30059596, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32806995, 0.00000000, -0.00000000, -0.95952579, -0.00000000, 0.00000000, 0.30059596, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32806995, -0.00000000, -0.00000000, -0.95952579, 0.00000000, 0.00000000, 0.30059596, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.95952579, -0.00000000, -0.00000000, 2.84570764, 0.00000000, 0.00000000, -1.17421559, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.95952579, -0.00000000, 0.00000000, 2.84570764, 0.00000000, -0.00000000, -1.17421559, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.95952579, 0.00000000, 0.00000000, 2.84570764, -0.00000000, -0.00000000, -1.17421559, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30059596, 0.00000000, 0.00000000, -1.17421559, -0.00000000, -0.00000000, 2.48904661, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30059596, 0.00000000, -0.00000000, -1.17421559, -0.00000000, 0.00000000, 2.48904661, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30059596, -0.00000000, -0.00000000, -1.17421559, 0.00000000, 0.00000000, 2.48904661, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.04744497, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.25326537, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.04744497, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.25326537, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.04744497, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.25326537, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.04744497, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.25326537, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.04744497, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.25326537}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.25326537, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 1.26939309, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.25326537, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 1.26939309, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.25326537, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.26939309, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.25326537, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.26939309, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.25326537, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.26939309}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(45): { + tensor_t atom_dm{ + {2.21187450, -0.77791809, 0.36523693, -0.13070893, 0.02620150, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.77791809, 2.86654702, -1.50629091, 0.56164936, -0.10771902, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.36523693, -1.50629091, 3.28129504, -1.42803621, 0.30546068, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.13070893, 0.56164936, -1.42803621, 2.73378149, -0.61203314, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02620150, -0.10771902, 0.30546068, -0.61203314, 2.13716009, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.33473183, 0.00000000, 0.00000000, -0.97395488, -0.00000000, -0.00000000, 0.30956309, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.33473183, 0.00000000, -0.00000000, -0.97395488, -0.00000000, 0.00000000, 0.30956309, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.33473183, -0.00000000, -0.00000000, -0.97395488, 0.00000000, 0.00000000, 0.30956309, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.97395488, -0.00000000, -0.00000000, 2.87572244, 0.00000000, 0.00000000, -1.20580753, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.97395488, -0.00000000, 0.00000000, 2.87572244, 0.00000000, -0.00000000, -1.20580753, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.97395488, 0.00000000, 0.00000000, 2.87572244, -0.00000000, -0.00000000, -1.20580753, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30956309, 0.00000000, 0.00000000, -1.20580753, -0.00000000, -0.00000000, 2.51047330, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30956309, 0.00000000, -0.00000000, -1.20580753, -0.00000000, 0.00000000, 2.51047330, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.30956309, -0.00000000, -0.00000000, -1.20580753, 0.00000000, 0.00000000, 2.51047330, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07074013, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32905087, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07074013, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.32905087, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07074013, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.32905087, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07074013, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.32905087, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07074013, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.32905087}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32905087, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 1.48805672, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.32905087, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 1.48805672, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.32905087, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.48805672, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.32905087, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.48805672, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.32905087, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.48805672}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(46): { + tensor_t atom_dm{ + {2.21287105, -0.78124799, 0.36992267, -0.13285696, 0.02532480, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.78124799, 2.87771966, -1.52480622, 0.56939708, -0.10381217, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.36992267, -1.52480622, 3.31283377, -1.45265340, 0.29554216, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.13285696, 0.56939708, -1.45265340, 2.73958008, -0.58468273, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02532480, -0.10381217, 0.29554216, -0.58468273, 2.12492041, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34044932, 0.00000000, 0.00000000, -0.98708128, -0.00000000, -0.00000000, 0.31833167, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34044932, 0.00000000, -0.00000000, -0.98708128, -0.00000000, 0.00000000, 0.31833167, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34044932, -0.00000000, -0.00000000, -0.98708128, 0.00000000, 0.00000000, 0.31833167, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.98708128, -0.00000000, -0.00000000, 2.90665227, 0.00000000, 0.00000000, -1.23931223, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.98708128, -0.00000000, 0.00000000, 2.90665227, 0.00000000, -0.00000000, -1.23931223, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.98708128, 0.00000000, 0.00000000, 2.90665227, -0.00000000, -0.00000000, -1.23931223, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31833167, 0.00000000, 0.00000000, -1.23931223, -0.00000000, -0.00000000, 2.53364936, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31833167, 0.00000000, -0.00000000, -1.23931223, -0.00000000, 0.00000000, 2.53364936, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31833167, -0.00000000, -0.00000000, -1.23931223, 0.00000000, 0.00000000, 2.53364936, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.09562518, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.40659879, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.09562518, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.40659879, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.09562518, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.40659879, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.09562518, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.40659879, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.09562518, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.40659879}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.40659879, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 1.70759825, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.40659879, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 1.70759825, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.40659879, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.70759825, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.40659879, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.70759825, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.40659879, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.70759825}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(47): { + tensor_t atom_dm{ + {2.21416282, -0.78532852, 0.37477712, -0.13533143, 0.02373986, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.78532852, 2.89060695, -1.54468667, 0.58128751, -0.10095598, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.37477712, -1.54468667, 3.34164320, -1.47649525, 0.27048808, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.13533143, 0.58128751, -1.47649525, 2.75527508, -0.57450666, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02373986, -0.10095598, 0.27048808, -0.57450666, 2.12034141, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34742036, 0.00000000, 0.00000000, -1.00134765, -0.00000000, -0.00000000, 0.32585817, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34742036, 0.00000000, -0.00000000, -1.00134765, -0.00000000, 0.00000000, 0.32585817, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34742036, -0.00000000, -0.00000000, -1.00134765, 0.00000000, 0.00000000, 0.32585817, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00134765, -0.00000000, -0.00000000, 2.93356228, 0.00000000, 0.00000000, -1.26562686, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.00134765, -0.00000000, 0.00000000, 2.93356228, 0.00000000, -0.00000000, -1.26562686, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.00134765, 0.00000000, 0.00000000, 2.93356228, -0.00000000, -0.00000000, -1.26562686, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.32585817, 0.00000000, 0.00000000, -1.26562686, -0.00000000, -0.00000000, 2.55164791, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.32585817, 0.00000000, -0.00000000, -1.26562686, -0.00000000, 0.00000000, 2.55164791, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.32585817, -0.00000000, -0.00000000, -1.26562686, 0.00000000, 0.00000000, 2.55164791, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.12265902, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.48747447, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.12265902, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.48747447, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.12265902, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.48747447, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.12265902, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.48747447, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.12265902, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.48747447}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.48747447, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 1.92887619, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.48747447, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 1.92887619, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.48747447, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 1.92887619, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.48747447, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.92887619, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.48747447, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.92887619}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(48): { + tensor_t atom_dm{ + {2.21559359, -0.78999387, 0.38172537, -0.14236281, 0.02808451, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.78999387, 2.90592122, -1.57286568, 0.61107827, -0.12526053, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.38172537, -1.57286568, 3.39685801, -1.55242009, 0.31059206, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.14236281, 0.61107827, -1.55242009, 2.88204600, -0.74488653, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02808451, -0.12526053, 0.31059206, -0.74488653, 2.19579004, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.35783885, 0.00000000, 0.00000000, -1.02189786, -0.00000000, -0.00000000, 0.33724828, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.35783885, 0.00000000, -0.00000000, -1.02189786, -0.00000000, 0.00000000, 0.33724828, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.35783885, -0.00000000, -0.00000000, -1.02189786, 0.00000000, 0.00000000, 0.33724828, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.02189786, -0.00000000, -0.00000000, 2.96785816, 0.00000000, 0.00000000, -1.29747389, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.02189786, -0.00000000, 0.00000000, 2.96785816, 0.00000000, -0.00000000, -1.29747389, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.02189786, 0.00000000, 0.00000000, 2.96785816, -0.00000000, -0.00000000, -1.29747389, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33724828, 0.00000000, 0.00000000, -1.29747389, -0.00000000, -0.00000000, 2.57320064, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33724828, 0.00000000, -0.00000000, -1.29747389, -0.00000000, 0.00000000, 2.57320064, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33724828, -0.00000000, -0.00000000, -1.29747389, 0.00000000, 0.00000000, 2.57320064, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16010774, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.58809010, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16010774, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.58809010, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16010774, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.58809010, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16010774, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.58809010, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16010774, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.58809010}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.58809010, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.16010774, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.58809010, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.16010774, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.58809010, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.16010774, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.58809010, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16010774, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.58809010, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.16010774}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(49): { + tensor_t atom_dm{ + {2.21703920, -0.79395172, 0.38675522, -0.14660697, 0.03307459, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.79395172, 2.91562458, -1.59051719, 0.62770639, -0.14217651, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.38675522, -1.59051719, 3.43343542, -1.60007272, 0.37490145, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.14660697, 0.62770639, -1.60007272, 2.94193997, -0.82205461, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.03307459, -0.14217651, 0.37490145, -0.82205461, 2.23173902, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36031291, 0.00000000, 0.00000000, -1.03117751, -0.00000000, -0.00000000, 0.34677975, 0.00000000, 0.00000000, -0.00193283, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36031291, 0.00000000, -0.00000000, -1.03117751, -0.00000000, 0.00000000, 0.34677975, 0.00000000, -0.00000000, -0.00193283, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36031291, -0.00000000, -0.00000000, -1.03117751, 0.00000000, 0.00000000, 0.34677975, -0.00000000, -0.00000000, -0.00193283, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.03117751, -0.00000000, -0.00000000, 3.00602053, 0.00000000, 0.00000000, -1.34850709, -0.00000000, -0.00000000, 0.03265749, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.03117751, -0.00000000, 0.00000000, 3.00602053, 0.00000000, -0.00000000, -1.34850709, -0.00000000, 0.00000000, 0.03265749, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.03117751, 0.00000000, 0.00000000, 3.00602053, -0.00000000, -0.00000000, -1.34850709, 0.00000000, 0.00000000, 0.03265749, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34677975, 0.00000000, 0.00000000, -1.34850709, -0.00000000, -0.00000000, 2.63265128, 0.00000000, 0.00000000, -0.10181582, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34677975, 0.00000000, -0.00000000, -1.34850709, -0.00000000, 0.00000000, 2.63265128, 0.00000000, -0.00000000, -0.10181582, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34677975, -0.00000000, -0.00000000, -1.34850709, 0.00000000, 0.00000000, 2.63265128, -0.00000000, -0.00000000, -0.10181582, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00193283, -0.00000000, -0.00000000, 0.03265749, 0.00000000, 0.00000000, -0.10181582, -0.00000000, -0.00000000, 0.35717914, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00193283, -0.00000000, 0.00000000, 0.03265749, 0.00000000, -0.00000000, -0.10181582, -0.00000000, 0.00000000, 0.35717914, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00193283, 0.00000000, 0.00000000, 0.03265749, -0.00000000, -0.00000000, -0.10181582, 0.00000000, 0.00000000, 0.35717914, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.17850262, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.62359315, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.17850262, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.62359315, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.17850262, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.62359315, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.17850262, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.62359315, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.17850262, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.62359315}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.62359315, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.17850262, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.62359315, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.17850262, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.62359315, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.17850262, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.62359315, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.17850262, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.62359315, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.17850262}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(50): { + tensor_t atom_dm{ + {2.21820556, -0.79802989, 0.39402226, -0.15294562, 0.03757178, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.79802989, 2.93006969, -1.61980576, 0.65249422, -0.15723849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.39402226, -1.61980576, 3.49853554, -1.67509627, 0.43420980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.15294562, 0.65249422, -1.67509627, 3.01753163, -0.88903978, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.03757178, -0.15723849, 0.43420980, -0.88903978, 2.26332015, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36579134, 0.00000000, 0.00000000, -1.04687826, -0.00000000, -0.00000000, 0.36284911, 0.00000000, 0.00000000, -0.01801026, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36579134, 0.00000000, -0.00000000, -1.04687826, -0.00000000, 0.00000000, 0.36284911, 0.00000000, -0.00000000, -0.01801026, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36579134, -0.00000000, -0.00000000, -1.04687826, 0.00000000, 0.00000000, 0.36284911, -0.00000000, -0.00000000, -0.01801026, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.04687826, -0.00000000, -0.00000000, 3.05670691, 0.00000000, 0.00000000, -1.41777161, -0.00000000, -0.00000000, 0.09710745, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.04687826, -0.00000000, 0.00000000, 3.05670691, 0.00000000, -0.00000000, -1.41777161, -0.00000000, 0.00000000, 0.09710745, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.04687826, 0.00000000, 0.00000000, 3.05670691, -0.00000000, -0.00000000, -1.41777161, 0.00000000, 0.00000000, 0.09710745, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36284911, 0.00000000, 0.00000000, -1.41777161, -0.00000000, -0.00000000, 2.72402181, 0.00000000, 0.00000000, -0.25369992, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36284911, 0.00000000, -0.00000000, -1.41777161, -0.00000000, 0.00000000, 2.72402181, 0.00000000, -0.00000000, -0.25369992, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36284911, -0.00000000, -0.00000000, -1.41777161, 0.00000000, 0.00000000, 2.72402181, -0.00000000, -0.00000000, -0.25369992, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.01801026, -0.00000000, -0.00000000, 0.09710745, 0.00000000, 0.00000000, -0.25369992, -0.00000000, -0.00000000, 0.73544271, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.01801026, -0.00000000, 0.00000000, 0.09710745, 0.00000000, -0.00000000, -0.25369992, -0.00000000, 0.00000000, 0.73544271, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01801026, 0.00000000, 0.00000000, 0.09710745, -0.00000000, -0.00000000, -0.25369992, 0.00000000, 0.00000000, 0.73544271, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19660162, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.65715709, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19660162, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.65715709, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19660162, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.65715709, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19660162, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.65715709, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19660162, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.65715709}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.65715709, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.19660162, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.65715709, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.19660162, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.65715709, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.19660162, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.65715709, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19660162, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.65715709, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19660162}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(51): { + tensor_t atom_dm{ + {2.21936490, -0.80206927, 0.40170399, -0.15910478, 0.04152228, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.80206927, 2.94413917, -1.64898267, 0.67342458, -0.16864066, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.40170399, -1.64898267, 3.56691187, -1.74964079, 0.48870344, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.15910478, 0.67342458, -1.74964079, 3.08684486, -0.94248826, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.04152228, -0.16864066, 0.48870344, -0.94248826, 2.28866956, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.37481678, 0.00000000, 0.00000000, -1.06781833, -0.00000000, -0.00000000, 0.38208014, 0.00000000, 0.00000000, -0.03909175, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.37481678, 0.00000000, -0.00000000, -1.06781833, -0.00000000, 0.00000000, 0.38208014, 0.00000000, -0.00000000, -0.03909175, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.37481678, -0.00000000, -0.00000000, -1.06781833, 0.00000000, 0.00000000, 0.38208014, -0.00000000, -0.00000000, -0.03909175, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.06781833, -0.00000000, -0.00000000, 3.10744118, 0.00000000, 0.00000000, -1.48899819, -0.00000000, -0.00000000, 0.17928933, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.06781833, -0.00000000, 0.00000000, 3.10744118, 0.00000000, -0.00000000, -1.48899819, -0.00000000, 0.00000000, 0.17928933, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.06781833, 0.00000000, 0.00000000, 3.10744118, -0.00000000, -0.00000000, -1.48899819, 0.00000000, 0.00000000, 0.17928933, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.38208014, 0.00000000, 0.00000000, -1.48899819, -0.00000000, -0.00000000, 2.83627688, 0.00000000, 0.00000000, -0.44599536, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.38208014, 0.00000000, -0.00000000, -1.48899819, -0.00000000, 0.00000000, 2.83627688, 0.00000000, -0.00000000, -0.44599536, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.38208014, -0.00000000, -0.00000000, -1.48899819, 0.00000000, 0.00000000, 2.83627688, -0.00000000, -0.00000000, -0.44599536, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.03909175, -0.00000000, -0.00000000, 0.17928933, 0.00000000, 0.00000000, -0.44599536, -0.00000000, -0.00000000, 1.13449758, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.03909175, -0.00000000, 0.00000000, 0.17928933, 0.00000000, -0.00000000, -0.44599536, -0.00000000, 0.00000000, 1.13449758, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.03909175, 0.00000000, 0.00000000, 0.17928933, -0.00000000, -0.00000000, -0.44599536, 0.00000000, 0.00000000, 1.13449758, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21277745, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.68616990, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21277745, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.68616990, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21277745, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.68616990, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21277745, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.68616990, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21277745, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.68616990}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.68616990, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.21277745, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.68616990, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.21277745, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.68616990, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.21277745, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.68616990, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21277745, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.68616990, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21277745}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(52): { + tensor_t atom_dm{ + {2.22090638, -0.80668340, 0.40731017, -0.16544610, 0.04466063, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.80668340, 2.95796692, -1.67414849, 0.70356178, -0.18534013, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.40731017, -1.67414849, 3.61501365, -1.81536278, 0.52036555, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.16544610, 0.70356178, -1.81536278, 3.18537419, -1.03976353, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.04466063, -0.18534013, 0.52036555, -1.03976353, 2.34145428, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.37868243, 0.00000000, 0.00000000, -1.08199117, -0.00000000, -0.00000000, 0.40264059, 0.00000000, 0.00000000, -0.06272417, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.37868243, 0.00000000, -0.00000000, -1.08199117, -0.00000000, 0.00000000, 0.40264059, 0.00000000, -0.00000000, -0.06272417, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.37868243, -0.00000000, -0.00000000, -1.08199117, 0.00000000, 0.00000000, 0.40264059, -0.00000000, -0.00000000, -0.06272417, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.08199117, -0.00000000, -0.00000000, 3.16199268, 0.00000000, 0.00000000, -1.57398488, -0.00000000, -0.00000000, 0.27083656, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.08199117, -0.00000000, 0.00000000, 3.16199268, 0.00000000, -0.00000000, -1.57398488, -0.00000000, 0.00000000, 0.27083656, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.08199117, 0.00000000, 0.00000000, 3.16199268, -0.00000000, -0.00000000, -1.57398488, 0.00000000, 0.00000000, 0.27083656, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40264059, 0.00000000, 0.00000000, -1.57398488, -0.00000000, -0.00000000, 2.96992232, 0.00000000, 0.00000000, -0.65606173, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40264059, 0.00000000, -0.00000000, -1.57398488, -0.00000000, 0.00000000, 2.96992232, 0.00000000, -0.00000000, -0.65606173, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40264059, -0.00000000, -0.00000000, -1.57398488, 0.00000000, 0.00000000, 2.96992232, -0.00000000, -0.00000000, -0.65606173, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.06272417, -0.00000000, -0.00000000, 0.27083656, 0.00000000, 0.00000000, -0.65606173, -0.00000000, -0.00000000, 1.54483769, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.06272417, -0.00000000, 0.00000000, 0.27083656, 0.00000000, -0.00000000, -0.65606173, -0.00000000, 0.00000000, 1.54483769, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06272417, 0.00000000, 0.00000000, 0.27083656, -0.00000000, -0.00000000, -0.65606173, 0.00000000, 0.00000000, 1.54483769, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22817509, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.71303159, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22817509, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.71303159, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22817509, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.71303159, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22817509, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.71303159, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22817509, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.71303159}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.71303159, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.22817509, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.71303159, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.22817509, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.71303159, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.22817509, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.71303159, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22817509, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.71303159, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22817509}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(53): { + tensor_t atom_dm{ + {2.22193797, -0.81106948, 0.41559460, -0.17181335, -0.04785643, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.81106948, 2.97644515, -1.70831037, 0.72953724, 0.19793664, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.41559460, -1.70831037, 3.68103222, -1.88757326, -0.55998884, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.17181335, 0.72953724, -1.88757326, 3.26879667, 1.10790362, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04785643, 0.19793664, -0.55998884, 1.10790362, 2.37800682, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.38491033, 0.00000000, 0.00000000, -1.10374024, -0.00000000, -0.00000000, 0.43329898, 0.00000000, 0.00000000, -0.09071899, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.38491033, 0.00000000, -0.00000000, -1.10374024, -0.00000000, 0.00000000, 0.43329898, 0.00000000, -0.00000000, -0.09071899, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.38491033, -0.00000000, -0.00000000, -1.10374024, 0.00000000, 0.00000000, 0.43329898, -0.00000000, -0.00000000, -0.09071899, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.10374024, -0.00000000, -0.00000000, 3.24121114, 0.00000000, 0.00000000, -1.69237794, -0.00000000, -0.00000000, 0.37904081, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.10374024, -0.00000000, 0.00000000, 3.24121114, 0.00000000, -0.00000000, -1.69237794, -0.00000000, 0.00000000, 0.37904081, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.10374024, 0.00000000, 0.00000000, 3.24121114, -0.00000000, -0.00000000, -1.69237794, 0.00000000, 0.00000000, 0.37904081, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.43329898, 0.00000000, 0.00000000, -1.69237794, -0.00000000, -0.00000000, 3.14646097, 0.00000000, 0.00000000, -0.89843696, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.43329898, 0.00000000, -0.00000000, -1.69237794, -0.00000000, 0.00000000, 3.14646097, 0.00000000, -0.00000000, -0.89843696, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.43329898, -0.00000000, -0.00000000, -1.69237794, 0.00000000, 0.00000000, 3.14646097, -0.00000000, -0.00000000, -0.89843696, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.09071899, -0.00000000, -0.00000000, 0.37904081, 0.00000000, 0.00000000, -0.89843696, -0.00000000, -0.00000000, 1.97254563, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.09071899, -0.00000000, 0.00000000, 0.37904081, 0.00000000, -0.00000000, -0.89843696, -0.00000000, 0.00000000, 1.97254563, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.09071899, 0.00000000, 0.00000000, 0.37904081, -0.00000000, -0.00000000, -0.89843696, 0.00000000, 0.00000000, 1.97254563, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24173255, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.73613838, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24173255, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.73613838, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24173255, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.73613838, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24173255, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.73613838, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24173255, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.73613838}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.73613838, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.24173255, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.73613838, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.24173255, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.73613838, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.24173255, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.73613838, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24173255, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.73613838, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24173255}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(54): { + tensor_t atom_dm{ + {2.22324468, -0.81522313, 0.42277675, -0.17822190, 0.05081046, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.81522313, 2.98953082, -1.73600398, 0.75411827, -0.20805326, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.42277675, -1.73600398, 3.74678024, -1.96211448, 0.59906270, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.17822190, 0.75411827, -1.96211448, 3.34503061, -1.15947288, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.05081046, -0.20805326, 0.59906270, -1.15947288, 2.40451445, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.39271980, 0.00000000, 0.00000000, -1.12506312, -0.00000000, -0.00000000, 0.46050332, 0.00000000, 0.00000000, 0.12222815, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.39271980, 0.00000000, -0.00000000, -1.12506312, -0.00000000, 0.00000000, 0.46050332, 0.00000000, 0.00000000, 0.12222815, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.39271980, -0.00000000, -0.00000000, -1.12506312, 0.00000000, 0.00000000, 0.46050332, 0.00000000, 0.00000000, 0.12222815, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.12506312, -0.00000000, -0.00000000, 3.30457115, 0.00000000, 0.00000000, -1.79513025, -0.00000000, -0.00000000, -0.49979535, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.12506312, -0.00000000, 0.00000000, 3.30457115, 0.00000000, -0.00000000, -1.79513025, -0.00000000, -0.00000000, -0.49979535, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.12506312, 0.00000000, 0.00000000, 3.30457115, -0.00000000, -0.00000000, -1.79513025, -0.00000000, -0.00000000, -0.49979535, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.46050332, 0.00000000, 0.00000000, -1.79513025, -0.00000000, -0.00000000, 3.33048270, 0.00000000, 0.00000000, 1.17309622, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.46050332, 0.00000000, -0.00000000, -1.79513025, -0.00000000, 0.00000000, 3.33048270, 0.00000000, 0.00000000, 1.17309622, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.46050332, -0.00000000, -0.00000000, -1.79513025, 0.00000000, 0.00000000, 3.33048270, 0.00000000, 0.00000000, 1.17309622, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.12222815, 0.00000000, 0.00000000, -0.49979535, -0.00000000, -0.00000000, 1.17309622, 0.00000000, 0.00000000, 2.42075995, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.12222815, 0.00000000, -0.00000000, -0.49979535, -0.00000000, 0.00000000, 1.17309622, 0.00000000, 0.00000000, 2.42075995, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.12222815, -0.00000000, -0.00000000, -0.49979535, 0.00000000, 0.00000000, 1.17309622, 0.00000000, 0.00000000, 2.42075995, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25750750, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.76244679, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25750750, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.76244679, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25750750, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76244679, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25750750, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.76244679, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25750750, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.76244679}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.76244679, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.25750750, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.76244679, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.25750750, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76244679, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.25750750, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.76244679, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25750750, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.76244679, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25750750}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(55): { + tensor_t atom_dm{ + {2.22407017, -0.81887232, 0.43084188, -0.18719951, 0.05630633, -0.00485427, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.81887232, 3.00537808, -1.76991300, 0.79195659, -0.23393743, 0.02433909, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.43084188, -1.76991300, 3.82349775, -2.06723100, 0.66367603, -0.06146267, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.18719951, 0.79195659, -2.06723100, 3.50762324, -1.31854202, 0.14746137, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.05630633, -0.23393743, 0.66367603, -1.31854202, 2.53293521, -0.24008643, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.00485427, 0.02433909, -0.06146267, 0.14746137, -0.24008643, 1.04735343, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40663947, 0.00000000, 0.00000000, -1.15154791, -0.00000000, -0.00000000, 0.47904712, 0.00000000, 0.00000000, -0.13958131, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40663947, 0.00000000, -0.00000000, -1.15154791, -0.00000000, 0.00000000, 0.47904712, 0.00000000, -0.00000000, -0.13958131, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40663947, -0.00000000, -0.00000000, -1.15154791, 0.00000000, 0.00000000, 0.47904712, -0.00000000, -0.00000000, -0.13958131, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.15154791, -0.00000000, -0.00000000, 3.35022703, 0.00000000, 0.00000000, -1.86543000, -0.00000000, -0.00000000, 0.57071861, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.15154791, -0.00000000, 0.00000000, 3.35022703, 0.00000000, -0.00000000, -1.86543000, -0.00000000, 0.00000000, 0.57071861, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.15154791, 0.00000000, 0.00000000, 3.35022703, -0.00000000, -0.00000000, -1.86543000, 0.00000000, 0.00000000, 0.57071861, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.47904712, 0.00000000, 0.00000000, -1.86543000, -0.00000000, -0.00000000, 3.48209633, 0.00000000, 0.00000000, -1.34501851, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.47904712, 0.00000000, -0.00000000, -1.86543000, -0.00000000, 0.00000000, 3.48209633, 0.00000000, -0.00000000, -1.34501851, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.47904712, -0.00000000, -0.00000000, -1.86543000, 0.00000000, 0.00000000, 3.48209633, -0.00000000, -0.00000000, -1.34501851, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.13958131, -0.00000000, -0.00000000, 0.57071861, 0.00000000, 0.00000000, -1.34501851, -0.00000000, -0.00000000, 2.52915303, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.13958131, -0.00000000, 0.00000000, 0.57071861, 0.00000000, -0.00000000, -1.34501851, -0.00000000, 0.00000000, 2.52915303, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.13958131, 0.00000000, 0.00000000, 0.57071861, -0.00000000, -0.00000000, -1.34501851, 0.00000000, 0.00000000, 2.52915303, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27159345, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.78546159, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27159345, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.78546159, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27159345, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.78546159, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27159345, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.78546159, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27159345, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.78546159}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.78546159, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.27159345, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.78546159, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.27159345, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.78546159, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.27159345, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.78546159, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27159345, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.78546159, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27159345}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(56): { + tensor_t atom_dm{ + {2.22544912, -0.82357062, 0.44007791, -0.19634940, 0.06658546, -0.01619848, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.82357062, 3.02142411, -1.80513737, 0.82459256, -0.26851396, 0.06099405, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.44007791, -1.80513737, 3.91192376, -2.17614512, 0.79560716, -0.20127980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.19634940, 0.82459256, -2.17614512, 3.63969713, -1.50814574, 0.34121832, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06658546, -0.26851396, 0.79560716, -1.50814574, 2.91358617, -0.94730192, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01619848, 0.06099405, -0.20127980, 0.34121832, -0.94730192, 2.31626704, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.41120378, 0.00000000, 0.00000000, -1.16637931, -0.00000000, -0.00000000, 0.50031327, 0.00000000, 0.00000000, -0.15461823, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.41120378, 0.00000000, -0.00000000, -1.16637931, -0.00000000, 0.00000000, 0.50031327, 0.00000000, -0.00000000, -0.15461823, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.41120378, -0.00000000, -0.00000000, -1.16637931, 0.00000000, 0.00000000, 0.50031327, -0.00000000, -0.00000000, -0.15461823, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.16637931, -0.00000000, -0.00000000, 3.40318650, 0.00000000, 0.00000000, -1.95350808, -0.00000000, -0.00000000, 0.63454662, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.16637931, -0.00000000, 0.00000000, 3.40318650, 0.00000000, -0.00000000, -1.95350808, -0.00000000, 0.00000000, 0.63454662, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.16637931, 0.00000000, 0.00000000, 3.40318650, -0.00000000, -0.00000000, -1.95350808, 0.00000000, 0.00000000, 0.63454662, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.50031327, 0.00000000, 0.00000000, -1.95350808, -0.00000000, -0.00000000, 3.64121952, 0.00000000, 0.00000000, -1.49510229, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.50031327, 0.00000000, -0.00000000, -1.95350808, -0.00000000, 0.00000000, 3.64121952, 0.00000000, -0.00000000, -1.49510229, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.50031327, -0.00000000, -0.00000000, -1.95350808, 0.00000000, 0.00000000, 3.64121952, -0.00000000, -0.00000000, -1.49510229, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.15461823, -0.00000000, -0.00000000, 0.63454662, 0.00000000, 0.00000000, -1.49510229, -0.00000000, -0.00000000, 2.62590497, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.15461823, -0.00000000, 0.00000000, 0.63454662, 0.00000000, -0.00000000, -1.49510229, -0.00000000, 0.00000000, 2.62590497, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.15461823, 0.00000000, 0.00000000, 0.63454662, -0.00000000, -0.00000000, -1.49510229, 0.00000000, 0.00000000, 2.62590497, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28432209, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.80590522, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28432209, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.80590522, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28432209, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.80590522, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28432209, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.80590522, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28432209, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.80590522}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.80590522, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.28432209, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.80590522, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.28432209, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.80590522, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.28432209, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.80590522, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28432209, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.80590522, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28432209}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(57): { + tensor_t atom_dm{ + {2.22683686, -0.82742339, 0.44473730, -0.20031550, 0.06720198, -0.01606110, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000}, + {-0.82742339, 3.03146369, -1.82386616, 0.84212215, -0.27289836, 0.06050267, -0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000}, + {0.44473730, -1.82386616, 3.95065812, -2.21721645, 0.80024886, -0.19948042, 0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000}, + {-0.20031550, 0.84212215, -2.21721645, 3.68011269, -1.52314456, 0.33498216, -0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000}, + {0.06720198, -0.27289836, 0.80024886, -1.52314456, 2.92319879, -0.94964738, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000}, + {-0.01606110, 0.06050267, -0.19948042, 0.33498216, -0.94964738, 2.31798635, 0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 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0.25447219, -0.03094660, -0.06630531, -0.29800546, 0.06188672, 0.20602728}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(58): { + tensor_t atom_dm{ + {2.22759728, -0.83024303, 0.44918472, -0.20204877, 0.06741558, -0.01592410, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.83024303, 3.04208012, -1.84169970, 0.84821784, -0.27092465, 0.05966045, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.44918472, -1.84169970, 3.98316998, -2.23801915, 0.80737344, -0.19827414, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.20204877, 0.84821784, -2.23801915, 3.67500657, -1.49685869, 0.32841506, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06741558, -0.27092465, 0.80737344, -1.49685869, 2.87848805, -0.90781061, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.28571429, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.28571429, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.28571429}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(59): { + tensor_t atom_dm{ + {2.22843670, -0.83292072, 0.45271824, -0.20394086, 0.06743413, -0.01580010, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.83292072, 3.05059878, -1.85545002, 0.85534809, -0.27150461, 0.05977618, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.45271824, -1.85545002, 4.00657046, -2.25750094, 0.80604793, -0.19562765, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.20394086, 0.85534809, -2.25750094, 3.69112881, -1.49749204, 0.33000023, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06743413, -0.27150461, 0.80604793, -1.49749204, 2.86292249, -0.88528179, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01580010, 0.05977618, -0.19562765, 0.33000023, -0.88528179, 2.28021305, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.42586686, 0.00000000, 0.00000000, -1.19752640, -0.00000000, -0.00000000, 0.51781058, 0.00000000, 0.00000000, -0.15672117, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.42586686, 0.00000000, -0.00000000, -1.19752640, -0.00000000, 0.00000000, 0.51781058, 0.00000000, -0.00000000, -0.15672117, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.42586686, -0.00000000, -0.00000000, -1.19752640, 0.00000000, 0.00000000, 0.51781058, -0.00000000, -0.00000000, -0.15672117, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.19752640, -0.00000000, -0.00000000, 3.46996591, 0.00000000, 0.00000000, -2.01256954, -0.00000000, -0.00000000, 0.64123633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.19752640, -0.00000000, 0.00000000, 3.46996591, 0.00000000, -0.00000000, -2.01256954, -0.00000000, 0.00000000, 0.64123633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.19752640, 0.00000000, 0.00000000, 3.46996591, -0.00000000, -0.00000000, -2.01256954, 0.00000000, 0.00000000, 0.64123633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.51781058, 0.00000000, 0.00000000, -2.01256954, -0.00000000, -0.00000000, 3.66721734, 0.00000000, 0.00000000, -1.47461621, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 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-0.00000000, 0.00000000, 2.30422121, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.83725323, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.30422121, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.83725323, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30422121, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.83725323, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30422121, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42857143, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42857143, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42857143, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42857143, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42857143, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42857143, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42857143}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(60): { + tensor_t atom_dm{ + {2.22918284, -0.83565515, 0.45602167, -0.20517919, 0.06697698, -0.01540573, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.83565515, 3.06080979, -1.86940582, 0.86177324, -0.27285163, 0.05956121, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.45602167, -1.86940582, 4.02082228, -2.26708117, 0.79489150, -0.18858279, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.20517919, 0.86177324, -2.26708117, 3.70758879, -1.50371674, 0.33019859, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06697698, -0.27285163, 0.79489150, -1.50371674, 2.85061173, -0.85893351, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01540573, 0.05956121, -0.18858279, 0.33019859, -0.85893351, 2.26428697, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.43240287, 0.00000000, 0.00000000, -1.20975330, -0.00000000, -0.00000000, 0.52253306, 0.00000000, 0.00000000, -0.15608537, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.43240287, 0.00000000, -0.00000000, -1.20975330, -0.00000000, 0.00000000, 0.52253306, 0.00000000, -0.00000000, -0.15608537, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.43240287, -0.00000000, -0.00000000, -1.20975330, 0.00000000, 0.00000000, 0.52253306, -0.00000000, -0.00000000, -0.15608537, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.20975330, -0.00000000, -0.00000000, 3.48960574, 0.00000000, 0.00000000, -2.02447083, -0.00000000, -0.00000000, 0.63712592, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.20975330, -0.00000000, 0.00000000, 3.48960574, 0.00000000, -0.00000000, -2.02447083, -0.00000000, 0.00000000, 0.63712592, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.20975330, 0.00000000, 0.00000000, 3.48960574, -0.00000000, -0.00000000, -2.02447083, 0.00000000, 0.00000000, 0.63712592, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52253306, 0.00000000, 0.00000000, -2.02447083, -0.00000000, -0.00000000, 3.66203948, 0.00000000, 0.00000000, -1.45500958, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52253306, 0.00000000, -0.00000000, -2.02447083, -0.00000000, 0.00000000, 3.66203948, 0.00000000, -0.00000000, -1.45500958, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52253306, -0.00000000, -0.00000000, -2.02447083, 0.00000000, 0.00000000, 3.66203948, -0.00000000, -0.00000000, -1.45500958, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.15608537, -0.00000000, -0.00000000, 0.63712592, 0.00000000, 0.00000000, -1.45500958, -0.00000000, -0.00000000, 2.58999737, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.15608537, -0.00000000, 0.00000000, 0.63712592, 0.00000000, -0.00000000, -1.45500958, -0.00000000, 0.00000000, 2.58999737, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.15608537, 0.00000000, 0.00000000, 0.63712592, -0.00000000, -0.00000000, -1.45500958, 0.00000000, 0.00000000, 2.58999737, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30948627, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.84543142, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30948627, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.84543142, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30948627, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.84543142, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30948627, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.84543142, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30948627, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.84543142, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.84543142, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.30948627, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.84543142, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.30948627, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.84543142, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.30948627, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.84543142, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30948627, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.84543142, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.30948627, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.57142857, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.57142857, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.57142857, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.57142857, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.57142857, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.57142857, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.57142857}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(61): { + tensor_t atom_dm{ + {2.23006606, -0.83860341, 0.46045927, -0.20733395, 0.06709409, -0.01532411, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.83860341, 3.07075444, -1.88687065, 0.86929069, -0.27109676, 0.05882468, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.46045927, -1.88687065, 4.05544955, -2.29187999, 0.79978306, -0.18820600, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.20733395, 0.86929069, -2.29187999, 3.70924726, -1.48231614, 0.32382959, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06709409, -0.27109676, 0.79978306, -1.48231614, 2.82211765, -0.83670052, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01532411, 0.05882468, -0.18820600, 0.32382959, -0.83670052, 2.25287937, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.43561198, 0.00000000, 0.00000000, -1.21711596, -0.00000000, -0.00000000, 0.52654623, 0.00000000, 0.00000000, -0.15571328, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.43561198, 0.00000000, -0.00000000, -1.21711596, -0.00000000, 0.00000000, 0.52654623, 0.00000000, -0.00000000, -0.15571328, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.43561198, -0.00000000, -0.00000000, -1.21711596, 0.00000000, 0.00000000, 0.52654623, -0.00000000, -0.00000000, -0.15571328, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.21711596, -0.00000000, -0.00000000, 3.50808535, 0.00000000, 0.00000000, -2.03989125, -0.00000000, -0.00000000, 0.63594730, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.21711596, -0.00000000, 0.00000000, 3.50808535, 0.00000000, -0.00000000, -2.03989125, -0.00000000, 0.00000000, 0.63594730, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.21711596, 0.00000000, 0.00000000, 3.50808535, -0.00000000, -0.00000000, -2.03989125, 0.00000000, 0.00000000, 0.63594730, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52654623, 0.00000000, 0.00000000, -2.03989125, -0.00000000, -0.00000000, 3.66411915, 0.00000000, 0.00000000, -1.44166852, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52654623, 0.00000000, -0.00000000, -2.03989125, -0.00000000, 0.00000000, 3.66411915, 0.00000000, -0.00000000, -1.44166852, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52654623, -0.00000000, -0.00000000, -2.03989125, 0.00000000, 0.00000000, 3.66411915, -0.00000000, -0.00000000, -1.44166852, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.15571328, -0.00000000, -0.00000000, 0.63594730, 0.00000000, 0.00000000, -1.44166852, -0.00000000, -0.00000000, 2.57903065, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.15571328, -0.00000000, 0.00000000, 0.63594730, 0.00000000, -0.00000000, -1.44166852, -0.00000000, 0.00000000, 2.57903065, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.15571328, 0.00000000, 0.00000000, 0.63594730, -0.00000000, -0.00000000, -1.44166852, 0.00000000, 0.00000000, 2.57903065, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31391763, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.85227903, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31391763, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.85227903, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31391763, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.85227903, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31391763, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.85227903, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31391763, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.85227903, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.85227903, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.31391763, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.85227903, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.31391763, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.85227903, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.31391763, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.85227903, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31391763, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.85227903, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31391763, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71428571, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71428571, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71428571, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71428571, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71428571, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71428571, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.71428571}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(62): { + tensor_t atom_dm{ + {2.23077873, -0.84069203, 0.46390988, -0.20894756, 0.06760477, -0.01530849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.84069203, 3.07658148, -1.89903160, 0.87285771, -0.26847965, 0.05764941, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.46390988, -1.89903160, 4.08734399, -2.31291776, 0.81195954, -0.18942303, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.20894756, 0.87285771, -2.31291776, 3.69673401, -1.44810171, 0.31280673, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06760477, -0.26847965, 0.81195954, -1.44810171, 2.78598493, -0.81313153, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01530849, 0.05764941, -0.18942303, 0.31280673, -0.81313153, 2.24163569, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.43801074, 0.00000000, 0.00000000, -1.22301161, -0.00000000, -0.00000000, 0.53006342, 0.00000000, 0.00000000, -0.15659276, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.43801074, 0.00000000, -0.00000000, -1.22301161, -0.00000000, 0.00000000, 0.53006342, 0.00000000, -0.00000000, -0.15659276, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.43801074, -0.00000000, -0.00000000, -1.22301161, 0.00000000, 0.00000000, 0.53006342, -0.00000000, -0.00000000, -0.15659276, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.22301161, -0.00000000, -0.00000000, 3.52517502, 0.00000000, 0.00000000, -2.05688626, -0.00000000, -0.00000000, 0.64074699, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.22301161, -0.00000000, 0.00000000, 3.52517502, 0.00000000, -0.00000000, -2.05688626, -0.00000000, 0.00000000, 0.64074699, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.22301161, 0.00000000, 0.00000000, 3.52517502, -0.00000000, -0.00000000, -2.05688626, 0.00000000, 0.00000000, 0.64074699, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.53006342, 0.00000000, 0.00000000, -2.05688626, -0.00000000, -0.00000000, 3.67486912, 0.00000000, 0.00000000, -1.44084421, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.53006342, 0.00000000, -0.00000000, -2.05688626, -0.00000000, 0.00000000, 3.67486912, 0.00000000, -0.00000000, -1.44084421, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.53006342, -0.00000000, -0.00000000, -2.05688626, 0.00000000, 0.00000000, 3.67486912, -0.00000000, -0.00000000, -1.44084421, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.15659276, -0.00000000, -0.00000000, 0.64074699, 0.00000000, 0.00000000, -1.44084421, -0.00000000, -0.00000000, 2.57658545, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.15659276, -0.00000000, 0.00000000, 0.64074699, 0.00000000, -0.00000000, -1.44084421, -0.00000000, 0.00000000, 2.57658545, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.15659276, 0.00000000, 0.00000000, 0.64074699, -0.00000000, -0.00000000, -1.44084421, 0.00000000, 0.00000000, 2.57658545, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31859546, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.85947308, -0.00000000, -0.00000000, -0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.85947308, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.31859546, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.85947308, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.31859546, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.85947308, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85714286, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85714286, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.85714286}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(63): { + tensor_t atom_dm{ + {2.23107198, -0.84242033, 0.45204215, -0.21257568, 0.06618457, 0.01236282, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.84242033, 3.09141918, -1.87325561, 0.97487096, -0.39198423, -0.07581988, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.45204215, -1.87325561, 3.89935752, -2.23534313, 0.61967545, 0.11327968, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.21257568, 0.97487096, -2.23534313, 4.52407330, -2.52835448, -0.50460000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06618457, -0.39198423, 0.61967545, -2.52835448, 4.17295841, 1.57208982, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.01236282, -0.07581988, 0.11327968, -0.50460000, 1.57208982, 2.66959485, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.44015368, 0.00000000, 0.00000000, -1.22765237, -0.00000000, -0.00000000, 0.52671186, 0.00000000, 0.00000000, -0.14838198, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.44015368, 0.00000000, -0.00000000, -1.22765237, -0.00000000, 0.00000000, 0.52671186, 0.00000000, -0.00000000, -0.14838198, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.44015368, -0.00000000, -0.00000000, -1.22765237, 0.00000000, 0.00000000, 0.52671186, -0.00000000, -0.00000000, -0.14838198, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.22765237, -0.00000000, -0.00000000, 3.53814652, 0.00000000, 0.00000000, -2.05126445, -0.00000000, -0.00000000, 0.61067520, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.22765237, -0.00000000, 0.00000000, 3.53814652, 0.00000000, -0.00000000, -2.05126445, -0.00000000, 0.00000000, 0.61067520, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.22765237, 0.00000000, 0.00000000, 3.53814652, -0.00000000, -0.00000000, -2.05126445, 0.00000000, 0.00000000, 0.61067520, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52671186, 0.00000000, 0.00000000, -2.05126445, -0.00000000, -0.00000000, 3.61609097, 0.00000000, 0.00000000, -1.35370980, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52671186, 0.00000000, -0.00000000, -2.05126445, -0.00000000, 0.00000000, 3.61609097, 0.00000000, -0.00000000, -1.35370980, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.52671186, -0.00000000, -0.00000000, -2.05126445, 0.00000000, 0.00000000, 3.61609097, -0.00000000, -0.00000000, -1.35370980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.14838198, -0.00000000, -0.00000000, 0.61067520, 0.00000000, 0.00000000, -1.35370980, -0.00000000, -0.00000000, 2.51726281, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32075149, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.86277721, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32075149, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.86277721, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32075149, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.86277721, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32075149, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.86277721, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32075149, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.86277721, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.86277721, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.32075149, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.86277721, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.32075149, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.86277721, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.32075149, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.86277721, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32075149, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.86277721, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32075149, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(64): { + tensor_t atom_dm{ + {2.23204367, -0.84386195, 0.45487184, -0.21532761, 0.06689745, -0.01223864, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.84386195, 3.08773653, -1.87676752, 0.96770874, -0.37942524, 0.07077028, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.45487184, -1.87676752, 3.93491358, -2.27985090, 0.64444191, -0.11716692, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.21532761, 0.96770874, -2.27985090, 4.51199853, -2.46887343, 0.47522113, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06689745, -0.37942524, 0.64444191, -2.46887343, 4.05235507, -1.48639200, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01223864, 0.07077028, -0.11716692, 0.47522113, -1.48639200, 2.61611793, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.44595614, 0.00000000, 0.00000000, -1.23777252, -0.00000000, -0.00000000, 0.53159256, 0.00000000, 0.00000000, -0.14882235, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.44595614, 0.00000000, -0.00000000, -1.23777252, -0.00000000, 0.00000000, 0.53159256, 0.00000000, -0.00000000, -0.14882235, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.44595614, -0.00000000, -0.00000000, -1.23777252, 0.00000000, 0.00000000, 0.53159256, -0.00000000, -0.00000000, -0.14882235, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.23777252, -0.00000000, -0.00000000, 3.54980714, 0.00000000, 0.00000000, -2.05824739, -0.00000000, -0.00000000, 0.60904946, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.23777252, -0.00000000, 0.00000000, 3.54980714, 0.00000000, -0.00000000, -2.05824739, -0.00000000, 0.00000000, 0.60904946, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.23777252, 0.00000000, 0.00000000, 3.54980714, -0.00000000, -0.00000000, -2.05824739, 0.00000000, 0.00000000, 0.60904946, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.53159256, 0.00000000, 0.00000000, -2.05824739, -0.00000000, -0.00000000, 3.61916846, 0.00000000, 0.00000000, -1.35100461, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.53159256, 0.00000000, -0.00000000, -2.05824739, -0.00000000, 0.00000000, 3.61916846, 0.00000000, -0.00000000, -1.35100461, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.53159256, -0.00000000, -0.00000000, -2.05824739, 0.00000000, 0.00000000, 3.61916846, -0.00000000, -0.00000000, -1.35100461, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.14882235, -0.00000000, -0.00000000, 0.60904946, 0.00000000, 0.00000000, -1.35100461, -0.00000000, -0.00000000, 2.51506558, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.14882235, -0.00000000, 0.00000000, 0.60904946, 0.00000000, -0.00000000, -1.35100461, -0.00000000, 0.00000000, 2.51506558, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.14882235, 0.00000000, 0.00000000, 0.60904946, -0.00000000, -0.00000000, -1.35100461, 0.00000000, 0.00000000, 2.51506558, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32470621, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.86881905, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32470621, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.86881905, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32470621, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.86881905, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32470621, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.86881905, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32470621, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.86881905, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.86881905, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.32470621, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.86881905, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.32470621, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.86881905, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.32470621, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.86881905, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32470621, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.86881905, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32470621, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.14285714, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.14285714, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.14285714, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.14285714, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.14285714, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.14285714, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.14285714}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(65): { + tensor_t atom_dm{ + {2.23283811, -0.84706885, 0.45843439, -0.21686282, 0.06734999, -0.01192395, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.84706885, 3.10189041, -1.89346249, 0.99025826, -0.39850329, 0.07431987, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.45843439, -1.89346249, 3.94752906, -2.29025278, 0.63654662, -0.10876976, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.21686282, 0.99025826, -2.29025278, 4.58930886, -2.54965809, 0.49182384, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06734999, -0.39850329, 0.63654662, -2.54965809, 4.12348664, -1.49141956, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01192395, 0.07431987, -0.10876976, 0.49182384, -1.49141956, 2.61007676, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.44661865, 0.00000000, 0.00000000, -1.24191440, -0.00000000, -0.00000000, 0.53506971, 0.00000000, 0.00000000, -0.14909326, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.44661865, 0.00000000, -0.00000000, -1.24191440, -0.00000000, 0.00000000, 0.53506971, 0.00000000, -0.00000000, -0.14909326, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.44661865, -0.00000000, -0.00000000, -1.24191440, 0.00000000, 0.00000000, 0.53506971, -0.00000000, -0.00000000, -0.14909326, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.24191440, -0.00000000, -0.00000000, 3.57239765, 0.00000000, 0.00000000, -2.08392488, -0.00000000, -0.00000000, 0.61461174, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.24191440, -0.00000000, 0.00000000, 3.57239765, 0.00000000, -0.00000000, -2.08392488, -0.00000000, 0.00000000, 0.61461174, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.24191440, 0.00000000, 0.00000000, 3.57239765, -0.00000000, -0.00000000, -2.08392488, 0.00000000, 0.00000000, 0.61461174, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.53506971, 0.00000000, 0.00000000, -2.08392488, -0.00000000, -0.00000000, 3.64085690, 0.00000000, 0.00000000, -1.35496232, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.53506971, 0.00000000, -0.00000000, -2.08392488, -0.00000000, 0.00000000, 3.64085690, 0.00000000, -0.00000000, -1.35496232, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.53506971, -0.00000000, -0.00000000, -2.08392488, 0.00000000, 0.00000000, 3.64085690, -0.00000000, -0.00000000, -1.35496232, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.14909326, -0.00000000, -0.00000000, 0.61461174, 0.00000000, 0.00000000, -1.35496232, -0.00000000, -0.00000000, 2.51522696, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.14909326, -0.00000000, 0.00000000, 0.61461174, 0.00000000, -0.00000000, -1.35496232, -0.00000000, 0.00000000, 2.51522696, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.14909326, 0.00000000, 0.00000000, 0.61461174, -0.00000000, -0.00000000, -1.35496232, 0.00000000, 0.00000000, 2.51522696, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32877088, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.87500403, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32877088, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.87500403, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32877088, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.87500403, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32877088, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.87500403, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32877088, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.87500403, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.87500403, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.32877088, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.87500403, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.32877088, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.87500403, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.32877088, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.87500403, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32877088, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.87500403, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.32877088, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.28571429, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.28571429, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.28571429, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.28571429, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.28571429, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.28571429, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.28571429}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(66): { + tensor_t atom_dm{ + {2.23339892, -0.84909564, 0.46101541, -0.21750577, 0.06676302, -0.01208459, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.84909564, 3.10891526, -1.90635487, 0.98273445, -0.38205940, 0.07059004, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.46101541, -1.90635487, 3.96921729, -2.29819500, 0.64266772, -0.11547988, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.21750577, 0.98273445, -2.29819500, 4.50158111, -2.44029034, 0.46450901, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06676302, -0.38205940, 0.64266772, -2.44029034, 4.01700851, -1.46868730, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01208459, 0.07059004, -0.11547988, 0.46450901, -1.46868730, 2.60687440, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.45212172, 0.00000000, 0.00000000, -1.25059105, -0.00000000, -0.00000000, 0.53807905, 0.00000000, 0.00000000, -0.14896411, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.45212172, 0.00000000, -0.00000000, -1.25059105, -0.00000000, 0.00000000, 0.53807905, 0.00000000, -0.00000000, -0.14896411, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.45212172, -0.00000000, -0.00000000, -1.25059105, 0.00000000, 0.00000000, 0.53807905, -0.00000000, -0.00000000, -0.14896411, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.25059105, -0.00000000, -0.00000000, 3.57782690, 0.00000000, 0.00000000, -2.08290219, -0.00000000, -0.00000000, 0.61033200, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.25059105, -0.00000000, 0.00000000, 3.57782690, 0.00000000, -0.00000000, -2.08290219, -0.00000000, 0.00000000, 0.61033200, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.25059105, 0.00000000, 0.00000000, 3.57782690, -0.00000000, -0.00000000, -2.08290219, 0.00000000, 0.00000000, 0.61033200, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.53807905, 0.00000000, 0.00000000, -2.08290219, -0.00000000, -0.00000000, 3.63468349, 0.00000000, 0.00000000, -1.34713041, -0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.14896411, -0.00000000, -0.00000000, 0.61033200, 0.00000000, 0.00000000, -1.34713041, -0.00000000, -0.00000000, 2.51034099, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.14896411, -0.00000000, 0.00000000, 0.61033200, 0.00000000, -0.00000000, -1.34713041, -0.00000000, 0.00000000, 2.51034099, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.42857143, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.42857143}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(67): { + tensor_t atom_dm{ + {2.23417325, -0.85142901, 0.46316666, -0.21756184, 0.06724636, -0.01199056, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.85142901, 3.11588283, -1.91338234, 0.98589864, -0.38771879, 0.07103829, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.46316666, -1.91338234, 3.97101806, -2.29717280, 0.64642814, -0.11381049, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.21756184, 0.98589864, -2.29717280, 4.51354134, -2.45665378, 0.46371094, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06724636, -0.38771879, 0.64642814, -2.45665378, 4.02356526, -1.45880266, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01199056, 0.07103829, -0.11381049, 0.46371094, -1.45880266, 2.59849692, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.45875355, 0.00000000, 0.00000000, -1.26218325, -0.00000000, -0.00000000, 0.54320846, 0.00000000, 0.00000000, -0.14990041, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.45875355, 0.00000000, -0.00000000, -1.26218325, -0.00000000, 0.00000000, 0.54320846, 0.00000000, -0.00000000, -0.14990041, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.45875355, -0.00000000, -0.00000000, -1.26218325, 0.00000000, 0.00000000, 0.54320846, -0.00000000, -0.00000000, -0.14990041, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.26218325, -0.00000000, -0.00000000, 3.59225428, 0.00000000, 0.00000000, -2.09120752, -0.00000000, -0.00000000, 0.61063671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.26218325, -0.00000000, 0.00000000, 3.59225428, 0.00000000, -0.00000000, -2.09120752, -0.00000000, 0.00000000, 0.61063671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.26218325, 0.00000000, 0.00000000, 3.59225428, -0.00000000, -0.00000000, -2.09120752, 0.00000000, 0.00000000, 0.61063671, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.54320846, 0.00000000, 0.00000000, -2.09120752, -0.00000000, -0.00000000, 3.63477455, 0.00000000, 0.00000000, -1.34025133, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.54320846, 0.00000000, -0.00000000, -2.09120752, -0.00000000, 0.00000000, 3.63477455, 0.00000000, -0.00000000, -1.34025133, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.54320846, -0.00000000, -0.00000000, -2.09120752, 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1.57142857, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.57142857, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.57142857}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(68): { + tensor_t 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.71428571}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(69): { + tensor_t atom_dm{ + {2.23565460, -0.85583489, 0.46878853, -0.22106159, 0.06747495, -0.01202994, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.85583489, 3.12868067, -1.93721880, 0.99700023, -0.38288068, 0.06912766, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.46878853, -1.93721880, 4.01866410, -2.33827255, 0.65828947, -0.11725623, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.22106159, 0.99700023, -2.33827255, 4.48866152, -2.39078134, 0.44290091, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06747495, -0.38288068, 0.65828947, -2.39078134, 3.93666898, -1.41941709, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01202994, 0.06912766, -0.11725623, 0.44290091, -1.41941709, 2.57851859, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.46018255, 0.00000000, 0.00000000, -1.26706928, -0.00000000, -0.00000000, 0.54565582, 0.00000000, 0.00000000, -0.14860107, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.46018255, 0.00000000, -0.00000000, -1.26706928, -0.00000000, 0.00000000, 0.54565582, 0.00000000, -0.00000000, -0.14860107, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.46018255, -0.00000000, -0.00000000, -1.26706928, 0.00000000, 0.00000000, 0.54565582, -0.00000000, -0.00000000, -0.14860107, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.26706928, -0.00000000, -0.00000000, 3.61224907, 0.00000000, 0.00000000, -2.10866850, -0.00000000, -0.00000000, 0.60817991, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.26706928, -0.00000000, 0.00000000, 3.61224907, 0.00000000, -0.00000000, -2.10866850, -0.00000000, 0.00000000, 0.60817991, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.26706928, 0.00000000, 0.00000000, 3.61224907, -0.00000000, -0.00000000, -2.10866850, 0.00000000, 0.00000000, 0.60817991, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.54565582, 0.00000000, 0.00000000, -2.10866850, -0.00000000, -0.00000000, 3.63676943, 0.00000000, 0.00000000, -1.32260643, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.54565582, 0.00000000, -0.00000000, -2.10866850, -0.00000000, 0.00000000, 3.63676943, 0.00000000, -0.00000000, -1.32260643, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.54565582, -0.00000000, -0.00000000, -2.10866850, 0.00000000, 0.00000000, 3.63676943, -0.00000000, -0.00000000, -1.32260643, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.14860107, -0.00000000, -0.00000000, 0.60817991, 0.00000000, 0.00000000, -1.32260643, -0.00000000, -0.00000000, 2.49162754, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.14860107, -0.00000000, 0.00000000, 0.60817991, 0.00000000, -0.00000000, -1.32260643, -0.00000000, 0.00000000, 2.49162754, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.14860107, 0.00000000, 0.00000000, 0.60817991, -0.00000000, -0.00000000, -1.32260643, 0.00000000, 0.00000000, 2.49162754, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34157667, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.89433102, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34157667, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.89433102, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34157667, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.89433102, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34157667, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.89433102, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34157667, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.89433102, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.89433102, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 2.34157667, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.89433102, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.34157667, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.89433102, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.34157667, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.89433102, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34157667, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.89433102, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.34157667, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.85714286, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.85714286, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.85714286, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.85714286, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.85714286, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.85714286, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.85714286}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(70): { + tensor_t atom_dm{ + {2.23640512, -0.85848839, 0.47338139, -0.22107227, 0.06705154, -0.01189231, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.85848839, 3.13715622, -1.95017233, 0.98903859, -0.37313747, 0.06612641, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.47338139, -1.95017233, 4.03715337, -2.34230412, 0.66367501, -0.11879242, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.22107227, 0.98903859, -2.34230412, 4.43026431, -2.31502057, 0.41991713, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06705154, -0.37313747, 0.66367501, -2.31502057, 3.83397548, -1.36342995, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01189231, 0.06612641, -0.11879242, 0.41991713, -1.36342995, 2.54662478, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.46310258, 0.00000000, 0.00000000, -1.27172204, -0.00000000, -0.00000000, 0.54685515, 0.00000000, 0.00000000, -0.14769003, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.46310258, 0.00000000, -0.00000000, -1.27172204, -0.00000000, 0.00000000, 0.54685515, 0.00000000, -0.00000000, -0.14769003, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.46310258, -0.00000000, -0.00000000, -1.27172204, 0.00000000, 0.00000000, 0.54685515, -0.00000000, -0.00000000, -0.14769003, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.27172204, -0.00000000, -0.00000000, 3.61570994, 0.00000000, 0.00000000, -2.10706566, -0.00000000, -0.00000000, 0.60270242, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.27172204, -0.00000000, 0.00000000, 3.61570994, 0.00000000, -0.00000000, -2.10706566, -0.00000000, 0.00000000, 0.60270242, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(71): { + tensor_t atom_dm{ + {2.23674850, -0.85982122, 0.47736043, -0.22456386, 0.06961199, -0.01382945, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.85982122, 3.14212779, -1.96869016, 0.99799164, -0.37441340, 0.07205794, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.47736043, -1.96869016, 4.09425037, -2.40590124, 0.71542569, -0.14629261, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.22456386, 0.99799164, -2.40590124, 4.42429390, -2.29568802, 0.44969272, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.06961199, -0.37441340, 0.71542569, -2.29568802, 3.91234025, -1.51697515, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01382945, 0.07205794, -0.14629261, 0.44969272, -1.51697515, 2.66078760, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.46705452, 0.00000000, 0.00000000, -1.28113403, -0.00000000, -0.00000000, 0.55501930, 0.00000000, 0.00000000, -0.15266834, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 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0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(73): { + tensor_t atom_dm{ + {2.23849634, -0.86547374, 0.48997025, -0.22874793, 0.07836564, -0.01871302, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.86547374, 3.15759863, -2.00809841, 0.98027908, -0.35478045, 0.06889903, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.48997025, -2.00809841, 4.20037254, -2.48404938, 0.88459471, -0.23217683, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.22874793, 0.98027908, -2.48404938, 4.21293530, -2.04771498, 0.37928694, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.07836564, -0.35478045, 0.88459471, -2.04771498, 3.84471771, -1.69186742, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01871302, 0.06889903, -0.23217683, 0.37928694, -1.69186742, 2.84474795, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.47440680, -0.00000000, -0.00000000, -1.30004122, 0.00000000, 0.00000000, 0.57775161, -0.00000000, -0.00000000, -0.16851493, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.30004122, -0.00000000, -0.00000000, 3.69603866, 0.00000000, 0.00000000, -2.22824819, -0.00000000, -0.00000000, 0.68998576, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(74): { + tensor_t atom_dm{ + {2.23913226, -0.86563131, 0.49370224, -0.22723334, 0.08023026, -0.02072861, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.86563131, 3.14951708, -2.01193650, 0.94830152, -0.31452221, 0.05703304, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.49370224, -2.01193650, 4.27539668, -2.49569243, 0.96382517, -0.28016669, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.22723334, 0.94830152, -2.49569243, 3.94327650, -1.68866751, 0.25748428, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.08023026, -0.31452221, 0.96382517, -1.68866751, 3.52550446, -1.60065689, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02072861, 0.05703304, -0.28016669, 0.25748428, -1.60065689, 2.82159432, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.47900785, 0.00000000, 0.00000000, -1.31050754, -0.00000000, 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0.00000000, 0.00000000, 0.58905409, -0.00000000, -0.00000000, -0.17668332, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.31050754, -0.00000000, -0.00000000, 3.72175800, 0.00000000, 0.00000000, -2.26940615, -0.00000000, -0.00000000, 0.72292058, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.31050754, -0.00000000, 0.00000000, 3.72175800, 0.00000000, -0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(75): { + tensor_t atom_dm{ + {2.24002728, -0.86868191, 0.49943062, -0.23313403, 0.08285037, -0.02135223, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.86868191, 3.16012469, -2.03555819, 0.97186369, -0.32674247, 0.06099958, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.49943062, -2.03555819, 4.33395165, -2.56751655, 0.99619478, -0.28659110, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.23313403, 0.97186369, -2.56751655, 4.03630271, -1.76451079, 0.28739012, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.08285037, -0.32674247, 0.99619478, -1.76451079, 3.55809676, -1.59468701, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02135223, 0.06099958, -0.28659110, 0.28739012, -1.59468701, 2.80663002, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.48097341, 0.00000000, 0.00000000, -1.31743721, -0.00000000, -0.00000000, 0.59840299, 0.00000000, 0.00000000, -0.18266983, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.48097341, 0.00000000, -0.00000000, -1.31743721, -0.00000000, 0.00000000, 0.59840299, 0.00000000, -0.00000000, -0.18266983, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.48097341, -0.00000000, -0.00000000, -1.31743721, 0.00000000, 0.00000000, 0.59840299, -0.00000000, -0.00000000, -0.18266983, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.31743721, -0.00000000, -0.00000000, 3.74856643, 0.00000000, 0.00000000, -2.31028091, -0.00000000, -0.00000000, 0.74942413, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.31743721, -0.00000000, 0.00000000, 3.74856643, 0.00000000, -0.00000000, -2.31028091, -0.00000000, 0.00000000, 0.74942413, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.31743721, 0.00000000, 0.00000000, 3.74856643, -0.00000000, -0.00000000, -2.31028091, 0.00000000, 0.00000000, 0.74942413, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.59840299, 0.00000000, 0.00000000, -2.31028091, -0.00000000, -0.00000000, 3.98491610, 0.00000000, 0.00000000, -1.63955681, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(76): { + tensor_t atom_dm{ + {2.24056165, -0.87169999, 0.50576704, -0.23570924, 0.08207829, -0.02042646, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.87169999, 3.17489827, -2.06122208, 0.97823194, -0.32065208, 0.06594880, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.50576704, -2.06122208, 4.38069233, -2.59304592, 0.98746312, -0.26451706, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.23570924, 0.97823194, -2.59304592, 4.00198445, -1.70070764, 0.33185473, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.08207829, -0.32065208, 0.98746312, -1.70070764, 3.21327506, -1.23757748, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02042646, 0.06594880, -0.26451706, 0.33185473, 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0.00000000, 2.48621664, 0.00000000, -0.00000000, -1.32796955, -0.00000000, 0.00000000, 0.60932043, 0.00000000, -0.00000000, -0.19089442, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.48621664, -0.00000000, -0.00000000, -1.32796955, 0.00000000, 0.00000000, 0.60932043, -0.00000000, -0.00000000, -0.19089442, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.32796955, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(77): { + tensor_t atom_dm{ + {2.24107918, -0.87311627, 0.50735851, -0.24060333, 0.08158823, -0.01900575, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.87311627, 3.17863608, -2.07027926, 1.00220452, -0.33015856, 0.07633845, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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atomic_den_pt::wrap_results(rv, rho); + } + case(78): { + tensor_t atom_dm{ + {2.24189387, -0.87649872, 0.51341278, -0.24484416, 0.08240556, -0.01831817, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.87649872, 3.19285620, -2.09646314, 1.01852951, -0.33067845, 0.07839808, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.51341278, -2.09646314, 4.45327544, -2.69519802, 0.98219001, -0.21493567, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.24484416, 1.01852951, -2.69519802, 4.16546601, -1.76845982, 0.45311802, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.08240556, -0.33067845, 0.98219001, -1.76845982, 2.88311716, -0.70688493, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01831817, 0.07839808, -0.21493567, 0.45311802, -0.70688493, 2.17408419, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.87748743, 3.19365579, -2.09308729, 1.02640975, -0.34515335, 0.07704644, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.51286897, -2.09308729, 4.43016760, -2.69469740, 0.97755597, -0.21261499, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(80): { + tensor_t atom_dm{ + {2.24300446, -0.88010139, 0.51956702, -0.25128994, 0.08564058, -0.01842106, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.88010139, 3.20436127, -2.11919750, 1.04547843, -0.34773557, 0.07584438, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.51956702, -2.11919750, 4.50073860, -2.76289334, 1.01602053, -0.21975212, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.25128994, 1.04547843, -2.76289334, 4.28101659, -1.87666085, 0.43308544, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.08564058, -0.34773557, 1.01602053, -1.87666085, 2.99897832, -0.78648268, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.01842106, 0.07584438, -0.21975212, 0.43308544, -0.78648268, 2.20739933, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.49729819, 0.00000000, 0.00000000, -1.35964406, -0.00000000, -0.00000000, 0.64797571, 0.00000000, 0.00000000, -0.21360918, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.49729819, 0.00000000, -0.00000000, -1.35964406, -0.00000000, 0.00000000, 0.64797571, 0.00000000, -0.00000000, -0.21360918, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.49729819, -0.00000000, -0.00000000, -1.35964406, 0.00000000, 0.00000000, 0.64797571, -0.00000000, -0.00000000, -0.21360918, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.35964406, -0.00000000, -0.00000000, 3.87010252, 0.00000000, 0.00000000, -2.49601890, -0.00000000, -0.00000000, 0.87527044, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.35964406, -0.00000000, 0.00000000, 3.87010252, 0.00000000, -0.00000000, -2.49601890, -0.00000000, 0.00000000, 0.87527044, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(81): { + tensor_t atom_dm{ + {2.24414705, -0.88288046, 0.52414765, -0.25841276, 0.09111445, -0.02167299, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.88288046, 3.21010881, -2.13850667, 1.07424210, -0.36834931, 0.08483901, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.52414765, -2.13850667, 4.56448456, -2.84902457, 1.08681749, -0.26470205, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.25841276, 1.07424210, -2.84902457, 4.38997761, -1.98993378, 0.47705385, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.09111445, -0.36834931, 1.08681749, -1.98993378, 3.18191855, -0.99347855, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.02167299, 0.08483901, -0.26470205, 0.47705385, -0.99347855, 2.31704498, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.50162783, 0.00000000, 0.00000000, -1.37094348, -0.00000000, -0.00000000, 0.66165126, 0.00000000, 0.00000000, -0.22322668, -0.00000000, -0.00000000, 0.00303293, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.50162783, 0.00000000, -0.00000000, -1.37094348, -0.00000000, 0.00000000, 0.66165126, 0.00000000, -0.00000000, -0.22322668, -0.00000000, 0.00000000, 0.00303293, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.50162783, -0.00000000, -0.00000000, -1.37094348, 0.00000000, 0.00000000, 0.66165126, -0.00000000, -0.00000000, -0.22322668, 0.00000000, 0.00000000, 0.00303293, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.37094348, -0.00000000, -0.00000000, 3.90401747, 0.00000000, 0.00000000, -2.55124043, -0.00000000, -0.00000000, 0.91942122, 0.00000000, 0.00000000, -0.02536736, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.37094348, -0.00000000, 0.00000000, 3.90401747, 0.00000000, -0.00000000, -2.55124043, -0.00000000, 0.00000000, 0.91942122, 0.00000000, -0.00000000, -0.02536736, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(82): { + tensor_t atom_dm{ + {2.24437587, -0.88411195, 0.52646648, -0.26267807, 0.09518910, -0.02446570, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.88411195, 3.21596772, -2.14804549, 1.09449992, -0.39019665, 0.09937619, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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atomic_den_pt::wrap_results(rv, rho); + } + case(83): { + tensor_t atom_dm{ + {2.24499698, -0.88678628, 0.53218247, -0.27007623, 0.10020358, -0.02688442, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.88678628, 3.22756590, -2.17362867, 1.12622693, -0.41215844, 0.11116149, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.53218247, -2.17362867, 4.63720852, -2.98018212, 1.19061150, -0.32291613, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.27007623, 1.12622693, -2.98018212, 4.66310806, -2.27460313, 0.65098772, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.88967002, 3.24137478, -2.20109315, 1.15433699, -0.42827149, 0.12138425, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.53849863, -2.20109315, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(86): { + tensor_t atom_dm{ + {2.24681289, -0.89443475, 0.54519355, -0.28029882, 0.10963866, -0.03170106, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.89443475, 3.25949576, -2.22708398, 1.17016331, -0.45225809, 0.13342240, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.54519355, -2.22708398, 4.73129961, -3.09657864, 1.30254676, -0.37922548, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 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0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42019491, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.21550907, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.49243635, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42019491, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.21550907, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.49243635, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42019491, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.21550907, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.49243635, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + default: { + throw std::out_of_range("Atomic Density not available for Z"); + } + } +} + +} // namespace chemcache diff --git a/experimental/src/chemcache/atomic_densities/sto-3g.cpp b/experimental/src/chemcache/atomic_densities/sto-3g.cpp index 0dae4c19..d2e8af8d 100644 --- a/experimental/src/chemcache/atomic_densities/sto-3g.cpp +++ b/experimental/src/chemcache/atomic_densities/sto-3g.cpp @@ -15,9 +15,9 @@ */ /* - * This file is autogenerated by: generate_densities.py - * - * NOTE: Any modifications made in this file will be lost next time + * This file is autogenerated by: generate_densities.py + * + * NOTE: Any modifications made in this file will be lost next time * generate_densities.py is run. */ @@ -46,6 +46,7 @@ MODULE_CTOR(sto_dash_3g_atom_dm) { description(module_desc); satisfies_property_type(); add_submodule("AO Basis"); + } MODULE_RUN(sto_dash_3g_atom_dm) { @@ -56,7 +57,7 @@ MODULE_RUN(sto_dash_3g_atom_dm) { ao_bs_t ao_bs; ao_bs.add_center(atom_bs); aos_t aos(ao_bs); - auto rv = results(); + auto rv = results(); switch(Z) { case(1): { @@ -64,13 +65,1186 @@ MODULE_RUN(sto_dash_3g_atom_dm) { atomic_den_t rho(atom_dm, aos); return atomic_den_pt::wrap_results(rv, rho); } + case(2): { + tensor_t atom_dm{2.00000000}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(3): { + tensor_t atom_dm{ + {2.04424940, -0.22218068, 0.00000000, 0.00000000, 0.00000000}, + {-0.22218068, 1.06290241, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(4): { + tensor_t atom_dm{ + {2.14442535, -0.55651540, 0.00000000, 0.00000000, 0.00000000}, + {-0.55651540, 2.14442535, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(5): { + tensor_t atom_dm{ + {2.15642132, -0.58078419, 0.00000000, 0.00000000, 0.00000000}, + {-0.58078419, 2.15642132, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.33333333, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.33333333, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33333333}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(6): { + tensor_t atom_dm{ + {2.13147782, -0.52937893, 0.00000000, 0.00000000, 0.00000000}, + {-0.52937893, 2.13147782, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.66666667, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.66666667, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.66666667}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(7): { + tensor_t atom_dm{ + {2.11694592, -0.49756224, 0.00000000, 0.00000000, 0.00000000}, + {-0.49756224, 2.11694592, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } case(8): { tensor_t atom_dm{ - {2.11870860, -0.50150667, 0.00000000, 0.00000000, 0.00000000}, - {-0.50150667, 2.11870860, 0.00000000, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 1.33333333, 0.00000000, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 1.33333333, 0.00000000}, - {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.33333333}}; + {2.11870860, -0.50150667, 0.00000000, 0.00000000, 0.00000000}, + {-0.50150667, 2.11870860, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.33333333, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.33333333, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.33333333}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(9): { + tensor_t atom_dm{ + {2.12007958, -0.50455749, 0.00000000, 0.00000000, 0.00000000}, + {-0.50455749, 2.12007958, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.66666667, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.66666667, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.66666667}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(10): { + tensor_t atom_dm{ + {2.12526963, -0.51597649, 0.00000000, 0.00000000, 0.00000000}, + {-0.51597649, 2.12526963, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(11): { + tensor_t atom_dm{ + {2.17655721, -0.64651924, 0.00000000, 0.00000000, 0.00000000, 0.11209697, 0.00000000, 0.00000000, 0.00000000}, + {-0.64651924, 2.37842151, 0.00000000, 0.00000000, 0.00000000, -0.53141517, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.59852869, 0.00000000, 0.00000000, 0.00000000, 0.35117518, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.59852869, 0.00000000, 0.00000000, 0.00000000, 0.35117518, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.59852869, 0.00000000, 0.00000000, 0.00000000, 0.35117518}, + {0.11209697, -0.53141517, 0.00000000, 0.00000000, 0.00000000, 1.27788348, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.35117518, 0.00000000, 0.00000000, 0.00000000, 0.07714845, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.35117518, 0.00000000, 0.00000000, 0.00000000, 0.07714845, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.35117518, 0.00000000, 0.00000000, 0.00000000, 0.07714845}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(12): { + tensor_t atom_dm{ + {2.20235011, -0.71327385, 0.00000000, 0.00000000, 0.00000000, 0.21565998, 0.00000000, 0.00000000, 0.00000000}, + {-0.71327385, 2.52187253, 0.00000000, 0.00000000, 0.00000000, -0.88613748, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.76034693, 0.00000000, 0.00000000, 0.00000000, 0.26850109, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.76034693, 0.00000000, 0.00000000, 0.00000000, 0.26850109, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.76034693, 0.00000000, 0.00000000, 0.00000000, 0.26850109}, + {0.21565998, -0.88613748, 0.00000000, 0.00000000, 0.00000000, 2.31198295, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.26850109, 0.00000000, 0.00000000, 0.00000000, 0.04095376, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.26850109, 0.00000000, 0.00000000, 0.00000000, 0.04095376, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.26850109, 0.00000000, 0.00000000, 0.00000000, 0.04095376}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(13): { + tensor_t atom_dm{ + {2.21518153, -0.72105890, 0.00000000, 0.00000000, 0.00000000, 0.17765448, 0.00000000, 0.00000000, 0.00000000}, + {-0.72105890, 2.42119273, 0.00000000, 0.00000000, 0.00000000, -0.69637357, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.91298725, 0.00000000, 0.00000000, 0.00000000, 0.05575495, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.91298725, 0.00000000, 0.00000000, 0.00000000, 0.05575495, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.91298725, 0.00000000, 0.00000000, 0.00000000, 0.05575495}, + {0.17765448, -0.69637357, 0.00000000, 0.00000000, 0.00000000, 2.20073007, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.05575495, 0.00000000, 0.00000000, 0.00000000, 0.38619369, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.05575495, 0.00000000, 0.00000000, 0.00000000, 0.38619369, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.05575495, 0.00000000, 0.00000000, 0.00000000, 0.38619369}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(14): { + tensor_t atom_dm{ + {2.23075361, -0.74117490, 0.00000000, 0.00000000, 0.00000000, 0.15812382, 0.00000000, 0.00000000, 0.00000000}, + {-0.74117490, 2.38444931, 0.00000000, 0.00000000, 0.00000000, -0.59611799, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 1.98975856, 0.00000000, 0.00000000, 0.00000000, -0.09223768, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 1.98975856, 0.00000000, 0.00000000, -0.00000000, -0.09223768, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98975856, 0.00000000, -0.00000000, -0.00000000, -0.09223768}, + {0.15812382, -0.59611799, 0.00000000, 0.00000000, 0.00000000, 2.14940000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.09223768, -0.00000000, -0.00000000, 0.00000000, 0.72644270, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.09223768, -0.00000000, 0.00000000, 0.00000000, 0.72644270, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.09223768, 0.00000000, 0.00000000, 0.00000000, 0.72644270}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(15): { + tensor_t atom_dm{ + {2.24915541, -0.77208347, 0.00000000, 0.00000000, 0.00000000, 0.16024315, 0.00000000, 0.00000000, 0.00000000}, + {-0.77208347, 2.39627111, 0.00000000, 0.00000000, 0.00000000, -0.58386231, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.03665756, 0.00000000, 0.00000000, 0.00000000, -0.21865873, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.03665756, 0.00000000, 0.00000000, -0.00000000, -0.21865873, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.03665756, 0.00000000, -0.00000000, -0.00000000, -0.21865873}, + {0.16024315, -0.58386231, 0.00000000, 0.00000000, 0.00000000, 2.14264923, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.21865873, -0.00000000, -0.00000000, 0.00000000, 1.07810471, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.21865873, -0.00000000, 0.00000000, 0.00000000, 1.07810471, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.21865873, 0.00000000, 0.00000000, 0.00000000, 1.07810471}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(16): { + tensor_t atom_dm{ + {2.26601244, -0.79971200, 0.00000000, 0.00000000, 0.00000000, 0.16211699, 0.00000000, 0.00000000, 0.00000000}, + {-0.79971200, 2.40784748, 0.00000000, 0.00000000, 0.00000000, -0.57394585, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.07418978, 0.00000000, 0.00000000, 0.00000000, -0.33172407, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.07418978, 0.00000000, 0.00000000, -0.00000000, -0.33172407, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07418978, 0.00000000, -0.00000000, -0.00000000, -0.33172407}, + {0.16211699, -0.57394585, 0.00000000, 0.00000000, 0.00000000, 2.13721465, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.33172407, -0.00000000, -0.00000000, 0.00000000, 1.42988822, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.33172407, -0.00000000, 0.00000000, 0.00000000, 1.42988822, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.33172407, 0.00000000, 0.00000000, 0.00000000, 1.42988822}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(17): { + tensor_t atom_dm{ + {2.27846455, -0.81566933, 0.00000000, 0.00000000, 0.00000000, 0.14797638, 0.00000000, 0.00000000, 0.00000000}, + {-0.81566933, 2.39225803, 0.00000000, 0.00000000, 0.00000000, -0.51184572, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.08844778, 0.00000000, 0.00000000, 0.00000000, -0.39625620, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.08844778, 0.00000000, 0.00000000, -0.00000000, -0.39625620, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.08844778, 0.00000000, -0.00000000, -0.00000000, -0.39625620}, + {0.14797638, -0.51184572, 0.00000000, 0.00000000, 0.00000000, 2.10986634, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.39625620, -0.00000000, -0.00000000, 0.00000000, 1.76254581, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.39625620, -0.00000000, 0.00000000, 0.00000000, 1.76254581, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.39625620, 0.00000000, 0.00000000, 0.00000000, 1.76254581}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(18): { + tensor_t atom_dm{ + {2.29450954, -0.84439346, 0.00000000, 0.00000000, 0.00000000, 0.16247279, 0.00000000, 0.00000000, 0.00000000}, + {-0.84439346, 2.42446138, 0.00000000, 0.00000000, 0.00000000, -0.55006745, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.12900247, 0.00000000, 0.00000000, 0.00000000, -0.52406734, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.12900247, 0.00000000, 0.00000000, -0.00000000, -0.52406734, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.12900247, 0.00000000, -0.00000000, -0.00000000, -0.52406734}, + {0.16247279, -0.55006745, 0.00000000, 0.00000000, 0.00000000, 2.12522405, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.52406734, -0.00000000, -0.00000000, 0.00000000, 2.12900247, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.52406734, -0.00000000, 0.00000000, 0.00000000, 2.12900247, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.52406734, 0.00000000, 0.00000000, 0.00000000, 2.12900247}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(19): { + tensor_t atom_dm{ + {2.30763427, -0.87782560, 0.00000000, 0.00000000, 0.00000000, 0.21716173, 0.00000000, 0.00000000, 0.00000000, -0.03569747, 0.00000000, 0.00000000, 0.00000000}, + {-0.87782560, 2.51088386, 0.00000000, 0.00000000, 0.00000000, -0.73748260, 0.00000000, 0.00000000, 0.00000000, 0.13624944, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.14211493, 0.00000000, 0.00000000, 0.00000000, -0.49951735, -0.00000000, -0.00000000, 0.00000000, -0.14352878, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.14211493, 0.00000000, 0.00000000, -0.00000000, -0.49951735, -0.00000000, 0.00000000, -0.00000000, -0.14352878, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.14211493, 0.00000000, -0.00000000, -0.00000000, -0.49951735, 0.00000000, -0.00000000, -0.00000000, -0.14352878}, + {0.21716173, -0.73748260, 0.00000000, 0.00000000, 0.00000000, 2.44913579, 0.00000000, 0.00000000, 0.00000000, -0.57863599, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.49951735, -0.00000000, -0.00000000, 0.00000000, 1.77181605, 0.00000000, 0.00000000, 0.00000000, 0.35155883, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.49951735, -0.00000000, 0.00000000, 0.00000000, 1.77181605, 0.00000000, 0.00000000, 0.00000000, 0.35155883, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.49951735, 0.00000000, 0.00000000, 0.00000000, 1.77181605, 0.00000000, 0.00000000, 0.00000000, 0.35155883}, + {-0.03569747, 0.13624944, 0.00000000, 0.00000000, 0.00000000, -0.57863599, 0.00000000, 0.00000000, 0.00000000, 1.25785075, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.14352878, -0.00000000, -0.00000000, 0.00000000, 0.35155883, 0.00000000, 0.00000000, 0.00000000, 0.07074108, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.14352878, -0.00000000, 0.00000000, 0.00000000, 0.35155883, 0.00000000, 0.00000000, 0.00000000, 0.07074108, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.14352878, 0.00000000, 0.00000000, 0.00000000, 0.35155883, 0.00000000, 0.00000000, 0.00000000, 0.07074108}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(20): { + tensor_t atom_dm{ + {2.32399263, -0.90980396, 0.00000000, 0.00000000, 0.00000000, 0.24361276, 0.00000000, 0.00000000, 0.00000000, -0.07190682, 0.00000000, 0.00000000, 0.00000000}, + {-0.90980396, 2.56150380, 0.00000000, 0.00000000, 0.00000000, -0.80863439, 0.00000000, 0.00000000, 0.00000000, 0.24552879, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.18142498, 0.00000000, 0.00000000, 0.00000000, -0.60064606, -0.00000000, -0.00000000, 0.00000000, -0.09878304, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.18142498, 0.00000000, 0.00000000, -0.00000000, -0.60064606, -0.00000000, 0.00000000, -0.00000000, -0.09878304, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.18142498, 0.00000000, -0.00000000, -0.00000000, -0.60064606, 0.00000000, -0.00000000, -0.00000000, -0.09878304}, + {0.24361276, -0.80863439, 0.00000000, 0.00000000, 0.00000000, 2.50519889, 0.00000000, 0.00000000, 0.00000000, -0.82613103, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.60064606, -0.00000000, -0.00000000, 0.00000000, 1.99586954, 0.00000000, 0.00000000, 0.00000000, 0.23826140, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.60064606, -0.00000000, 0.00000000, 0.00000000, 1.99586954, 0.00000000, 0.00000000, 0.00000000, 0.23826140, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.60064606, 0.00000000, 0.00000000, 0.00000000, 1.99586954, 0.00000000, 0.00000000, 0.00000000, 0.23826140}, + {-0.07190682, 0.24552879, 0.00000000, 0.00000000, 0.00000000, -0.82613103, 0.00000000, 0.00000000, 0.00000000, 2.27262489, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.09878304, -0.00000000, -0.00000000, 0.00000000, 0.23826140, 0.00000000, 0.00000000, 0.00000000, 0.02880952, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.09878304, -0.00000000, 0.00000000, 0.00000000, 0.23826140, 0.00000000, 0.00000000, 0.00000000, 0.02880952, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.09878304, 0.00000000, 0.00000000, 0.00000000, 0.23826140, 0.00000000, 0.00000000, 0.00000000, 0.02880952}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(21): { + tensor_t atom_dm{ + {2.33630380, -0.93215378, 0.00000000, 0.00000000, 0.00000000, 0.26034519, 0.00000000, 0.00000000, 0.00000000, -0.09102977, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.93215378, 2.59224224, 0.00000000, 0.00000000, 0.00000000, -0.86691506, 0.00000000, 0.00000000, 0.00000000, 0.31284529, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.19006203, 0.00000000, 0.00000000, 0.00000000, -0.62511849, -0.00000000, -0.00000000, 0.00000000, -0.06783759, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.19006203, 0.00000000, 0.00000000, -0.00000000, -0.62511849, -0.00000000, 0.00000000, -0.00000000, -0.06783759, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19006203, 0.00000000, -0.00000000, -0.00000000, -0.62511849, 0.00000000, -0.00000000, -0.00000000, -0.06783759, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.26034519, -0.86691506, 0.00000000, 0.00000000, 0.00000000, 2.67598493, 0.00000000, 0.00000000, 0.00000000, -1.06304788, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.62511849, -0.00000000, -0.00000000, 0.00000000, 2.06581974, 0.00000000, 0.00000000, 0.00000000, 0.14528028, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.62511849, -0.00000000, 0.00000000, 0.00000000, 2.06581974, 0.00000000, 0.00000000, 0.00000000, 0.14528028, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.62511849, 0.00000000, 0.00000000, 0.00000000, 2.06581974, 0.00000000, 0.00000000, 0.00000000, 0.14528028, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.09102977, 0.31284529, 0.00000000, 0.00000000, 0.00000000, -1.06304788, 0.00000000, 0.00000000, 0.00000000, 2.42273163, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.06783759, -0.00000000, -0.00000000, 0.00000000, 0.14528028, 0.00000000, 0.00000000, 0.00000000, 0.01050184, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.06783759, -0.00000000, 0.00000000, 0.00000000, 0.14528028, 0.00000000, 0.00000000, 0.00000000, 0.01050184, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06783759, 0.00000000, 0.00000000, 0.00000000, 0.14528028, 0.00000000, 0.00000000, 0.00000000, 0.01050184, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.20000000, 0.00000000, 0.00000000, -0.10000000, 0.00000000, -0.10000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.60000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.60000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.10000000, 0.00000000, 0.00000000, 0.20000000, 0.00000000, -0.10000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.60000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.10000000, 0.00000000, 0.00000000, -0.10000000, 0.00000000, 0.20000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(22): { + tensor_t atom_dm{ + {2.34820254, -0.95296460, 0.00000000, 0.00000000, 0.00000000, 0.27043420, 0.00000000, 0.00000000, 0.00000000, -0.09284257, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.95296460, 2.61712950, 0.00000000, 0.00000000, 0.00000000, -0.88938867, 0.00000000, 0.00000000, 0.00000000, 0.31520829, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.20134071, 0.00000000, 0.00000000, 0.00000000, -0.64646106, -0.00000000, -0.00000000, 0.00000000, -0.06372950, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.20134071, 0.00000000, 0.00000000, -0.00000000, -0.64646106, -0.00000000, 0.00000000, -0.00000000, -0.06372950, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.20134071, 0.00000000, -0.00000000, -0.00000000, -0.64646106, 0.00000000, -0.00000000, -0.00000000, -0.06372950, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.27043420, -0.88938867, 0.00000000, 0.00000000, 0.00000000, 2.67373859, 0.00000000, 0.00000000, 0.00000000, -1.04423364, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.64646106, -0.00000000, -0.00000000, 0.00000000, 2.08414616, 0.00000000, 0.00000000, 0.00000000, 0.13904655, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.64646106, -0.00000000, 0.00000000, 0.00000000, 2.08414616, 0.00000000, 0.00000000, 0.00000000, 0.13904655, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.64646106, 0.00000000, 0.00000000, 0.00000000, 2.08414616, 0.00000000, 0.00000000, 0.00000000, 0.13904655, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.09284257, 0.31520829, 0.00000000, 0.00000000, 0.00000000, -1.04423364, 0.00000000, 0.00000000, 0.00000000, 2.40827287, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.06372950, -0.00000000, -0.00000000, 0.00000000, 0.13904655, 0.00000000, 0.00000000, 0.00000000, 0.00948877, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.06372950, -0.00000000, 0.00000000, 0.00000000, 0.13904655, 0.00000000, 0.00000000, 0.00000000, 0.00948877, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06372950, 0.00000000, 0.00000000, 0.00000000, 0.13904655, 0.00000000, 0.00000000, 0.00000000, 0.00948877, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.40000000, 0.00000000, 0.00000000, -0.20000000, 0.00000000, -0.20000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.20000000, 0.00000000, 0.00000000, 0.40000000, 0.00000000, -0.20000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.20000000, 0.00000000, 0.00000000, -0.20000000, 0.00000000, 0.40000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(23): { + tensor_t atom_dm{ + {2.35806311, -0.96888770, 0.00000000, 0.00000000, 0.00000000, 0.27068013, 0.00000000, 0.00000000, 0.00000000, -0.08235832, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.96888770, 2.63089423, 0.00000000, 0.00000000, 0.00000000, -0.87969963, 0.00000000, 0.00000000, 0.00000000, 0.27617529, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.21101841, 0.00000000, 0.00000000, 0.00000000, -0.66316122, -0.00000000, -0.00000000, 0.00000000, -0.06723348, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.21101841, 0.00000000, 0.00000000, -0.00000000, -0.66316122, -0.00000000, 0.00000000, -0.00000000, -0.06723348, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21101841, 0.00000000, -0.00000000, -0.00000000, -0.66316122, 0.00000000, -0.00000000, -0.00000000, -0.06723348, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.27068013, -0.87969963, 0.00000000, 0.00000000, 0.00000000, 2.57062260, 0.00000000, 0.00000000, 0.00000000, -0.88391549, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.66316122, -0.00000000, -0.00000000, 0.00000000, 2.09011321, 0.00000000, 0.00000000, 0.00000000, 0.15708867, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.66316122, -0.00000000, 0.00000000, 0.00000000, 2.09011321, 0.00000000, 0.00000000, 0.00000000, 0.15708867, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.66316122, 0.00000000, 0.00000000, 0.00000000, 2.09011321, 0.00000000, 0.00000000, 0.00000000, 0.15708867, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.08235832, 0.27617529, 0.00000000, 0.00000000, 0.00000000, -0.88391549, 0.00000000, 0.00000000, 0.00000000, 2.30423420, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.06723348, -0.00000000, -0.00000000, 0.00000000, 0.15708867, 0.00000000, 0.00000000, 0.00000000, 0.01195765, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.06723348, -0.00000000, 0.00000000, 0.00000000, 0.15708867, 0.00000000, 0.00000000, 0.00000000, 0.01195765, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06723348, 0.00000000, 0.00000000, 0.00000000, 0.15708867, 0.00000000, 0.00000000, 0.00000000, 0.01195765, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.60000000, 0.00000000, 0.00000000, -0.30000000, 0.00000000, -0.30000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.80000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.80000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.30000000, 0.00000000, 0.00000000, 0.60000000, 0.00000000, -0.30000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.80000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.30000000, 0.00000000, 0.00000000, -0.30000000, 0.00000000, 0.60000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(24): { + tensor_t atom_dm{ + {2.36740965, -0.98416772, 0.00000000, 0.00000000, 0.00000000, 0.27457771, 0.00000000, 0.00000000, 0.00000000, -0.07886361, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.98416772, 2.64565253, 0.00000000, 0.00000000, 0.00000000, -0.88348772, 0.00000000, 0.00000000, 0.00000000, 0.26178555, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.21631542, 0.00000000, 0.00000000, 0.00000000, -0.67059239, -0.00000000, -0.00000000, 0.00000000, -0.07330785, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.21631542, 0.00000000, 0.00000000, -0.00000000, -0.67059239, -0.00000000, 0.00000000, -0.00000000, -0.07330785, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21631542, 0.00000000, -0.00000000, -0.00000000, -0.67059239, 0.00000000, -0.00000000, -0.00000000, -0.07330785, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.27457771, -0.88348772, 0.00000000, 0.00000000, 0.00000000, 2.53654521, 0.00000000, 0.00000000, 0.00000000, -0.82122220, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.67059239, -0.00000000, -0.00000000, 0.00000000, 2.08404066, 0.00000000, 0.00000000, 0.00000000, 0.17756154, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.67059239, -0.00000000, 0.00000000, 0.00000000, 2.08404066, 0.00000000, 0.00000000, 0.00000000, 0.17756154, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.67059239, 0.00000000, 0.00000000, 0.00000000, 2.08404066, 0.00000000, 0.00000000, 0.00000000, 0.17756154, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.07886361, 0.26178555, 0.00000000, 0.00000000, 0.00000000, -0.82122220, 0.00000000, 0.00000000, 0.00000000, 2.26612761, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.07330785, -0.00000000, -0.00000000, 0.00000000, 0.17756154, 0.00000000, 0.00000000, 0.00000000, 0.01525910, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.07330785, -0.00000000, 0.00000000, 0.00000000, 0.17756154, 0.00000000, 0.00000000, 0.00000000, 0.01525910, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.07330785, 0.00000000, 0.00000000, 0.00000000, 0.17756154, 0.00000000, 0.00000000, 0.00000000, 0.01525910, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.80000000, 0.00000000, 0.00000000, -0.40000000, 0.00000000, -0.40000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.40000000, 0.00000000, 0.00000000, 0.80000000, 0.00000000, -0.40000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.40000000, 0.00000000, 0.00000000, -0.40000000, 0.00000000, 0.80000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(25): { + tensor_t atom_dm{ + {2.37479374, -0.99505976, 0.00000000, 0.00000000, 0.00000000, 0.27015669, 0.00000000, 0.00000000, 0.00000000, -0.06140530, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.99505976, 2.65114274, 0.00000000, 0.00000000, 0.00000000, -0.86114885, 0.00000000, 0.00000000, 0.00000000, 0.20173642, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.22652114, 0.00000000, 0.00000000, 0.00000000, -0.69232142, -0.00000000, -0.00000000, 0.00000000, -0.07032207, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.22652114, 0.00000000, 0.00000000, -0.00000000, -0.69232142, -0.00000000, 0.00000000, -0.00000000, -0.07032207, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.22652114, 0.00000000, -0.00000000, -0.00000000, -0.69232142, 0.00000000, -0.00000000, -0.00000000, -0.07032207, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.27015669, -0.86114885, 0.00000000, 0.00000000, 0.00000000, 2.42027018, 0.00000000, 0.00000000, 0.00000000, -0.61147908, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.69232142, -0.00000000, -0.00000000, 0.00000000, 2.11889165, 0.00000000, 0.00000000, 0.00000000, 0.17675744, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.69232142, -0.00000000, 0.00000000, 0.00000000, 2.11889165, 0.00000000, 0.00000000, 0.00000000, 0.17675744, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.69232142, 0.00000000, 0.00000000, 0.00000000, 2.11889165, 0.00000000, 0.00000000, 0.00000000, 0.17675744, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.06140530, 0.20173642, 0.00000000, 0.00000000, 0.00000000, -0.61147908, 0.00000000, 0.00000000, 0.00000000, 2.15459684, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.07032207, -0.00000000, -0.00000000, 0.00000000, 0.17675744, 0.00000000, 0.00000000, 0.00000000, 0.01482404, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.07032207, -0.00000000, 0.00000000, 0.00000000, 0.17675744, 0.00000000, 0.00000000, 0.00000000, 0.01482404, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.07032207, 0.00000000, 0.00000000, 0.00000000, 0.17675744, 0.00000000, 0.00000000, 0.00000000, 0.01482404, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000, 0.00000000, -0.50000000, 0.00000000, -0.50000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.50000000, 0.00000000, 0.00000000, 1.00000000, 0.00000000, -0.50000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.50000000, 0.00000000, 0.00000000, -0.50000000, 0.00000000, 1.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(26): { + tensor_t atom_dm{ + {2.38250227, -1.00671668, 0.00000000, 0.00000000, 0.00000000, 0.26893426, 0.00000000, 0.00000000, 0.00000000, -0.04718500, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.00671668, 2.65892486, 0.00000000, 0.00000000, 0.00000000, -0.84977819, 0.00000000, 0.00000000, 0.00000000, 0.15357492, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.23570656, 0.00000000, 0.00000000, 0.00000000, -0.71276946, -0.00000000, -0.00000000, 0.00000000, -0.06339849, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.23570656, 0.00000000, 0.00000000, -0.00000000, -0.71276946, -0.00000000, 0.00000000, -0.00000000, -0.06339849, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23570656, 0.00000000, -0.00000000, -0.00000000, -0.71276946, 0.00000000, -0.00000000, -0.00000000, -0.06339849, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.26893426, -0.84977819, 0.00000000, 0.00000000, 0.00000000, 2.35106550, 0.00000000, 0.00000000, 0.00000000, -0.45220193, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.71276946, -0.00000000, -0.00000000, 0.00000000, 2.15706994, 0.00000000, 0.00000000, 0.00000000, 0.16214223, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.71276946, -0.00000000, 0.00000000, 0.00000000, 2.15706994, 0.00000000, 0.00000000, 0.00000000, 0.16214223, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.71276946, 0.00000000, 0.00000000, 0.00000000, 2.15706994, 0.00000000, 0.00000000, 0.00000000, 0.16214223, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04718500, 0.15357492, 0.00000000, 0.00000000, 0.00000000, -0.45220193, 0.00000000, 0.00000000, 0.00000000, 2.08701783, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.06339849, -0.00000000, -0.00000000, 0.00000000, 0.16214223, 0.00000000, 0.00000000, 0.00000000, 0.01223610, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.06339849, -0.00000000, 0.00000000, 0.00000000, 0.16214223, 0.00000000, 0.00000000, 0.00000000, 0.01223610, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06339849, 0.00000000, 0.00000000, 0.00000000, 0.16214223, 0.00000000, 0.00000000, 0.00000000, 0.01223610, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20000000, 0.00000000, 0.00000000, -0.60000000, 0.00000000, -0.60000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.60000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.60000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.60000000, 0.00000000, 0.00000000, 1.20000000, 0.00000000, -0.60000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.60000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.60000000, 0.00000000, 0.00000000, -0.60000000, 0.00000000, 1.20000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(27): { + tensor_t atom_dm{ + {2.39032243, -1.02009156, 0.00000000, 0.00000000, 0.00000000, 0.27458516, 0.00000000, 0.00000000, 0.00000000, -0.04247731, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.02009156, 2.67564997, 0.00000000, 0.00000000, 0.00000000, -0.86173340, 0.00000000, 0.00000000, 0.00000000, 0.13731910, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.24476821, 0.00000000, 0.00000000, 0.00000000, -0.72818054, -0.00000000, -0.00000000, 0.00000000, -0.06693321, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.24476821, 0.00000000, 0.00000000, -0.00000000, -0.72818054, -0.00000000, 0.00000000, -0.00000000, -0.06693321, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24476821, 0.00000000, -0.00000000, -0.00000000, -0.72818054, 0.00000000, -0.00000000, -0.00000000, -0.06693321, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.27458516, -0.86173340, 0.00000000, 0.00000000, 0.00000000, 2.33852984, 0.00000000, 0.00000000, 0.00000000, -0.39467439, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.72818054, -0.00000000, -0.00000000, 0.00000000, 2.16761521, 0.00000000, 0.00000000, 0.00000000, 0.17332506, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.72818054, -0.00000000, 0.00000000, 0.00000000, 2.16761521, 0.00000000, 0.00000000, 0.00000000, 0.17332506, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.72818054, 0.00000000, 0.00000000, 0.00000000, 2.16761521, 0.00000000, 0.00000000, 0.00000000, 0.17332506, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04247731, 0.13731910, 0.00000000, 0.00000000, 0.00000000, -0.39467439, 0.00000000, 0.00000000, 0.00000000, 2.06663749, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.06693321, -0.00000000, -0.00000000, 0.00000000, 0.17332506, 0.00000000, 0.00000000, 0.00000000, 0.01389718, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.06693321, -0.00000000, 0.00000000, 0.00000000, 0.17332506, 0.00000000, 0.00000000, 0.00000000, 0.01389718, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06693321, 0.00000000, 0.00000000, 0.00000000, 0.17332506, 0.00000000, 0.00000000, 0.00000000, 0.01389718, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.40000000, 0.00000000, 0.00000000, -0.70000000, 0.00000000, -0.70000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 4.20000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 4.20000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.70000000, 0.00000000, 0.00000000, 1.40000000, 0.00000000, -0.70000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 4.20000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.70000000, 0.00000000, 0.00000000, -0.70000000, 0.00000000, 1.40000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(28): { + tensor_t atom_dm{ + {2.39680892, -1.02974513, 0.00000000, 0.00000000, 0.00000000, 0.27630598, 0.00000000, 0.00000000, 0.00000000, -0.04159335, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.02974513, 2.68198442, 0.00000000, 0.00000000, 0.00000000, -0.86136921, 0.00000000, 0.00000000, 0.00000000, 0.13356145, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.24465089, 0.00000000, 0.00000000, 0.00000000, -0.72828572, -0.00000000, -0.00000000, 0.00000000, -0.06660696, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.24465089, 0.00000000, 0.00000000, -0.00000000, -0.72828572, -0.00000000, 0.00000000, -0.00000000, -0.06660696, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24465089, 0.00000000, -0.00000000, -0.00000000, -0.72828572, 0.00000000, -0.00000000, -0.00000000, -0.06660696, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.27630598, -0.86136921, 0.00000000, 0.00000000, 0.00000000, 2.33422915, 0.00000000, 0.00000000, 0.00000000, -0.38280246, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.72828572, -0.00000000, -0.00000000, 0.00000000, 2.16921055, 0.00000000, 0.00000000, 0.00000000, 0.17311247, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.72828572, -0.00000000, 0.00000000, 0.00000000, 2.16921055, 0.00000000, 0.00000000, 0.00000000, 0.17311247, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.72828572, 0.00000000, 0.00000000, 0.00000000, 2.16921055, 0.00000000, 0.00000000, 0.00000000, 0.17311247, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04159335, 0.13356145, 0.00000000, 0.00000000, 0.00000000, -0.38280246, 0.00000000, 0.00000000, 0.00000000, 2.06280310, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.06660696, -0.00000000, -0.00000000, 0.00000000, 0.17311247, 0.00000000, 0.00000000, 0.00000000, 0.01385114, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.06660696, -0.00000000, 0.00000000, 0.00000000, 0.17311247, 0.00000000, 0.00000000, 0.00000000, 0.01385114, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06660696, 0.00000000, 0.00000000, 0.00000000, 0.17311247, 0.00000000, 0.00000000, 0.00000000, 0.01385114, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.60000000, 0.00000000, 0.00000000, -0.80000000, 0.00000000, -0.80000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 4.80000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 4.80000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.80000000, 0.00000000, 0.00000000, 1.60000000, 0.00000000, -0.80000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 4.80000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.80000000, 0.00000000, 0.00000000, -0.80000000, 0.00000000, 1.60000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(29): { + tensor_t atom_dm{ + {2.40409972, -1.04138024, 0.00000000, 0.00000000, 0.00000000, 0.27988474, 0.00000000, 0.00000000, 0.00000000, -0.03760797, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.04138024, 2.69360940, 0.00000000, 0.00000000, 0.00000000, -0.86673817, 0.00000000, 0.00000000, 0.00000000, 0.11997018, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.25000680, 0.00000000, 0.00000000, 0.00000000, -0.73846048, -0.00000000, -0.00000000, 0.00000000, -0.06526006, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.25000680, 0.00000000, 0.00000000, -0.00000000, -0.73846048, -0.00000000, 0.00000000, -0.00000000, -0.06526006, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25000680, 0.00000000, -0.00000000, -0.00000000, -0.73846048, 0.00000000, -0.00000000, -0.00000000, -0.06526006, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.27988474, -0.86673817, 0.00000000, 0.00000000, 0.00000000, 2.32439258, 0.00000000, 0.00000000, 0.00000000, -0.33865017, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.73846048, -0.00000000, -0.00000000, 0.00000000, 2.18221685, 0.00000000, 0.00000000, 0.00000000, 0.17011748, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.73846048, -0.00000000, 0.00000000, 0.00000000, 2.18221685, 0.00000000, 0.00000000, 0.00000000, 0.17011748, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.73846048, 0.00000000, 0.00000000, 0.00000000, 2.18221685, 0.00000000, 0.00000000, 0.00000000, 0.17011748, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.03760797, 0.11997018, 0.00000000, 0.00000000, 0.00000000, -0.33865017, 0.00000000, 0.00000000, 0.00000000, 2.04935633, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.06526006, -0.00000000, -0.00000000, 0.00000000, 0.17011748, 0.00000000, 0.00000000, 0.00000000, 0.01329131, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.06526006, -0.00000000, 0.00000000, 0.00000000, 0.17011748, 0.00000000, 0.00000000, 0.00000000, 0.01329131, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.06526006, 0.00000000, 0.00000000, 0.00000000, 0.17011748, 0.00000000, 0.00000000, 0.00000000, 0.01329131, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.80000000, 0.00000000, 0.00000000, -0.90000000, 0.00000000, -0.90000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.40000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.40000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.90000000, 0.00000000, 0.00000000, 1.80000000, 0.00000000, -0.90000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.40000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.90000000, 0.00000000, 0.00000000, -0.90000000, 0.00000000, 1.80000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(30): { + tensor_t atom_dm{ + {2.41111513, -1.05346042, 0.00000000, 0.00000000, 0.00000000, 0.28942724, 0.00000000, 0.00000000, 0.00000000, -0.05329194, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.05346042, 2.70978440, 0.00000000, 0.00000000, 0.00000000, -0.89179486, 0.00000000, 0.00000000, 0.00000000, 0.16921681, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.24491227, 0.00000000, 0.00000000, 0.00000000, -0.72057098, -0.00000000, -0.00000000, 0.00000000, -0.08769335, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.24491227, 0.00000000, 0.00000000, -0.00000000, -0.72057098, -0.00000000, 0.00000000, -0.00000000, -0.08769335, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.24491227, 0.00000000, -0.00000000, -0.00000000, -0.72057098, 0.00000000, -0.00000000, -0.00000000, -0.08769335, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.28942724, -0.89179486, 0.00000000, 0.00000000, 0.00000000, 2.38277492, 0.00000000, 0.00000000, 0.00000000, -0.48379910, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.72057098, -0.00000000, -0.00000000, 0.00000000, 2.12190507, 0.00000000, 0.00000000, 0.00000000, 0.22771108, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.72057098, -0.00000000, 0.00000000, 0.00000000, 2.12190507, 0.00000000, 0.00000000, 0.00000000, 0.22771108, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.72057098, 0.00000000, 0.00000000, 0.00000000, 2.12190507, 0.00000000, 0.00000000, 0.00000000, 0.22771108, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.05329194, 0.16921681, 0.00000000, 0.00000000, 0.00000000, -0.48379910, 0.00000000, 0.00000000, 0.00000000, 2.09829009, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.08769335, -0.00000000, -0.00000000, 0.00000000, 0.22771108, 0.00000000, 0.00000000, 0.00000000, 0.02449041, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.08769335, -0.00000000, 0.00000000, 0.00000000, 0.22771108, 0.00000000, 0.00000000, 0.00000000, 0.02449041, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.08769335, 0.00000000, 0.00000000, 0.00000000, 0.22771108, 0.00000000, 0.00000000, 0.00000000, 0.02449041, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(31): { + tensor_t atom_dm{ + {2.41243724, -1.04984011, 0.00000000, 0.00000000, 0.00000000, 0.27332369, 0.00000000, 0.00000000, 0.00000000, -0.04313534, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.04984011, 2.68161190, 0.00000000, 0.00000000, 0.00000000, -0.83683963, 0.00000000, 0.00000000, 0.00000000, 0.13598169, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.23458044, 0.00000000, 0.00000000, 0.00000000, -0.71919134, -0.00000000, -0.00000000, 0.00000000, -0.01782883, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.23458044, 0.00000000, 0.00000000, -0.00000000, -0.71919134, -0.00000000, 0.00000000, -0.00000000, -0.01782883, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23458044, 0.00000000, -0.00000000, -0.00000000, -0.71919134, 0.00000000, -0.00000000, -0.00000000, -0.01782883, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.27332369, -0.83683963, 0.00000000, 0.00000000, 0.00000000, 2.32432169, 0.00000000, 0.00000000, 0.00000000, -0.39936890, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.71919134, -0.00000000, -0.00000000, 0.00000000, 2.20616897, 0.00000000, 0.00000000, 0.00000000, 0.02702662, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.71919134, -0.00000000, 0.00000000, 0.00000000, 2.20616897, 0.00000000, 0.00000000, 0.00000000, 0.02702662, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.71919134, 0.00000000, 0.00000000, 0.00000000, 2.20616897, 0.00000000, 0.00000000, 0.00000000, 0.02702662, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.04313534, 0.13598169, 0.00000000, 0.00000000, 0.00000000, -0.39936890, 0.00000000, 0.00000000, 0.00000000, 2.06864609, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.01782883, -0.00000000, -0.00000000, 0.00000000, 0.02702662, 0.00000000, 0.00000000, 0.00000000, 0.35234129, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.01782883, -0.00000000, 0.00000000, 0.00000000, 0.02702662, 0.00000000, 0.00000000, 0.00000000, 0.35234129, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01782883, 0.00000000, 0.00000000, 0.00000000, 0.02702662, 0.00000000, 0.00000000, 0.00000000, 0.35234129, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(32): { + tensor_t atom_dm{ + {2.42151724, -1.06859405, 0.00000000, 0.00000000, 0.00000000, 0.29164552, 0.00000000, 0.00000000, 0.00000000, -0.05112744, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.06859405, 2.71940980, 0.00000000, 0.00000000, 0.00000000, -0.88956962, 0.00000000, 0.00000000, 0.00000000, 0.16068320, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.25876242, 0.00000000, 0.00000000, 0.00000000, -0.76395864, -0.00000000, -0.00000000, 0.00000000, 0.01586004, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.25876242, 0.00000000, 0.00000000, -0.00000000, -0.76395864, -0.00000000, 0.00000000, 0.00000000, 0.01586004, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25876242, 0.00000000, -0.00000000, -0.00000000, -0.76395864, 0.00000000, 0.00000000, 0.00000000, 0.01586004, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.29164552, -0.88956962, 0.00000000, 0.00000000, 0.00000000, 2.37127301, 0.00000000, 0.00000000, 0.00000000, -0.45711762, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.76395864, -0.00000000, -0.00000000, 0.00000000, 2.25720011, 0.00000000, 0.00000000, 0.00000000, -0.08505426, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.76395864, -0.00000000, 0.00000000, 0.00000000, 2.25720011, 0.00000000, 0.00000000, -0.00000000, -0.08505426, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76395864, 0.00000000, 0.00000000, 0.00000000, 2.25720011, 0.00000000, -0.00000000, -0.00000000, -0.08505426, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.05112744, 0.16068320, 0.00000000, 0.00000000, 0.00000000, -0.45711762, 0.00000000, 0.00000000, 0.00000000, 2.08816916, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.01586004, 0.00000000, 0.00000000, 0.00000000, -0.08505426, -0.00000000, -0.00000000, 0.00000000, 0.70490623, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.01586004, 0.00000000, 0.00000000, -0.00000000, -0.08505426, -0.00000000, 0.00000000, 0.00000000, 0.70490623, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01586004, 0.00000000, -0.00000000, -0.00000000, -0.08505426, 0.00000000, 0.00000000, 0.00000000, 0.70490623, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(33): { + tensor_t atom_dm{ + {2.42886651, -1.08454914, 0.00000000, 0.00000000, 0.00000000, 0.30733051, 0.00000000, 0.00000000, 0.00000000, -0.05390965, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.08454914, 2.75415542, 0.00000000, 0.00000000, 0.00000000, -0.93525946, 0.00000000, 0.00000000, 0.00000000, 0.16913922, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.28439440, 0.00000000, 0.00000000, 0.00000000, -0.81066127, -0.00000000, -0.00000000, 0.00000000, 0.05170213, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.28439440, 0.00000000, 0.00000000, -0.00000000, -0.81066127, -0.00000000, 0.00000000, 0.00000000, 0.05170213, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.28439440, 0.00000000, -0.00000000, -0.00000000, -0.81066127, 0.00000000, 0.00000000, 0.00000000, 0.05170213, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.30733051, -0.93525946, 0.00000000, 0.00000000, 0.00000000, 2.39908018, 0.00000000, 0.00000000, 0.00000000, -0.46475640, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.81066127, -0.00000000, -0.00000000, 0.00000000, 2.31275540, 0.00000000, 0.00000000, 0.00000000, -0.19434013, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.81066127, -0.00000000, 0.00000000, 0.00000000, 2.31275540, 0.00000000, 0.00000000, -0.00000000, -0.19434013, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.81066127, 0.00000000, 0.00000000, 0.00000000, 2.31275540, 0.00000000, -0.00000000, -0.00000000, -0.19434013, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.05390965, 0.16913922, 0.00000000, 0.00000000, 0.00000000, -0.46475640, 0.00000000, 0.00000000, 0.00000000, 2.09009486, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.05170213, 0.00000000, 0.00000000, 0.00000000, -0.19434013, -0.00000000, -0.00000000, 0.00000000, 1.05465976, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.05170213, 0.00000000, 0.00000000, -0.00000000, -0.19434013, -0.00000000, 0.00000000, 0.00000000, 1.05465976, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.05170213, 0.00000000, -0.00000000, -0.00000000, -0.19434013, 0.00000000, 0.00000000, 0.00000000, 1.05465976, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(34): { + tensor_t atom_dm{ + {2.43551730, -1.09950375, 0.00000000, 0.00000000, 0.00000000, 0.32220172, 0.00000000, 0.00000000, 0.00000000, -0.05534751, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.09950375, 2.78835329, 0.00000000, 0.00000000, 0.00000000, -0.97901318, 0.00000000, 0.00000000, 0.00000000, 0.17348136, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.31061579, 0.00000000, 0.00000000, 0.00000000, -0.85678951, -0.00000000, -0.00000000, 0.00000000, 0.08708737, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.31061579, 0.00000000, 0.00000000, -0.00000000, -0.85678951, -0.00000000, 0.00000000, 0.00000000, 0.08708737, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.31061579, 0.00000000, -0.00000000, -0.00000000, -0.85678951, 0.00000000, 0.00000000, 0.00000000, 0.08708737, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.32220172, -0.97901318, 0.00000000, 0.00000000, 0.00000000, 2.42267906, 0.00000000, 0.00000000, 0.00000000, -0.46097907, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.85678951, -0.00000000, -0.00000000, 0.00000000, 2.36553322, 0.00000000, 0.00000000, 0.00000000, -0.29582122, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.85678951, -0.00000000, 0.00000000, 0.00000000, 2.36553322, 0.00000000, 0.00000000, -0.00000000, -0.29582122, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.85678951, 0.00000000, 0.00000000, 0.00000000, 2.36553322, 0.00000000, -0.00000000, -0.00000000, -0.29582122, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.05534751, 0.17348136, 0.00000000, 0.00000000, 0.00000000, -0.46097907, 0.00000000, 0.00000000, 0.00000000, 2.08778231, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.08708737, 0.00000000, 0.00000000, 0.00000000, -0.29582122, -0.00000000, -0.00000000, 0.00000000, 1.40238472, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.08708737, 0.00000000, 0.00000000, -0.00000000, -0.29582122, -0.00000000, 0.00000000, 0.00000000, 1.40238472, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.08708737, 0.00000000, -0.00000000, -0.00000000, -0.29582122, 0.00000000, 0.00000000, 0.00000000, 1.40238472, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(35): { + tensor_t atom_dm{ + {2.44257842, -1.11517073, 0.00000000, 0.00000000, 0.00000000, 0.33797617, 0.00000000, 0.00000000, 0.00000000, -0.06044691, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.11517073, 2.82361203, 0.00000000, 0.00000000, 0.00000000, -1.02526571, 0.00000000, 0.00000000, 0.00000000, 0.18928749, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.33675947, 0.00000000, 0.00000000, 0.00000000, -0.90334891, -0.00000000, -0.00000000, 0.00000000, 0.13011161, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.33675947, 0.00000000, 0.00000000, -0.00000000, -0.90334891, -0.00000000, 0.00000000, 0.00000000, 0.13011161, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.33675947, 0.00000000, -0.00000000, -0.00000000, -0.90334891, 0.00000000, 0.00000000, 0.00000000, 0.13011161, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.33797617, -1.02526571, 0.00000000, 0.00000000, 0.00000000, 2.45952575, 0.00000000, 0.00000000, 0.00000000, -0.49021329, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.90334891, -0.00000000, -0.00000000, 0.00000000, 2.42606043, 0.00000000, 0.00000000, 0.00000000, -0.41899002, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.90334891, -0.00000000, 0.00000000, 0.00000000, 2.42606043, 0.00000000, 0.00000000, -0.00000000, -0.41899002, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.90334891, 0.00000000, 0.00000000, 0.00000000, 2.42606043, 0.00000000, -0.00000000, -0.00000000, -0.41899002, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.06044691, 0.18928749, 0.00000000, 0.00000000, 0.00000000, -0.49021329, 0.00000000, 0.00000000, 0.00000000, 2.09780042, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.13011161, 0.00000000, 0.00000000, 0.00000000, -0.41899002, -0.00000000, -0.00000000, 0.00000000, 1.76048779, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.13011161, 0.00000000, 0.00000000, -0.00000000, -0.41899002, -0.00000000, 0.00000000, 0.00000000, 1.76048779, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13011161, 0.00000000, -0.00000000, -0.00000000, -0.41899002, 0.00000000, 0.00000000, 0.00000000, 1.76048779, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(36): { + tensor_t atom_dm{ + {2.44983245, -1.13108736, 0.00000000, 0.00000000, 0.00000000, 0.35348532, 0.00000000, 0.00000000, 0.00000000, -0.06546712, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.13108736, 2.85894973, 0.00000000, 0.00000000, 0.00000000, -1.07044634, 0.00000000, 0.00000000, 0.00000000, 0.20479591, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.36341279, 0.00000000, 0.00000000, 0.00000000, -0.95076831, -0.00000000, -0.00000000, 0.00000000, 0.17722357, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.36341279, 0.00000000, 0.00000000, -0.00000000, -0.95076831, -0.00000000, 0.00000000, 0.00000000, 0.17722357, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.36341279, 0.00000000, -0.00000000, -0.00000000, -0.95076831, 0.00000000, 0.00000000, 0.00000000, 0.17722357, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.35348532, -1.07044634, 0.00000000, 0.00000000, 0.00000000, 2.49611230, 0.00000000, 0.00000000, 0.00000000, -0.51808722, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.95076831, -0.00000000, -0.00000000, 0.00000000, 2.49106552, 0.00000000, 0.00000000, 0.00000000, -0.54979196, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.95076831, -0.00000000, 0.00000000, 0.00000000, 2.49106552, 0.00000000, 0.00000000, -0.00000000, -0.54979196, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.95076831, 0.00000000, 0.00000000, 0.00000000, 2.49106552, 0.00000000, -0.00000000, -0.00000000, -0.54979196, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.06546712, 0.20479591, 0.00000000, 0.00000000, 0.00000000, -0.51808722, 0.00000000, 0.00000000, 0.00000000, 2.10765921, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.17722357, 0.00000000, 0.00000000, 0.00000000, -0.54979196, -0.00000000, -0.00000000, 0.00000000, 2.12187390, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.17722357, 0.00000000, 0.00000000, -0.00000000, -0.54979196, -0.00000000, 0.00000000, 0.00000000, 2.12187390, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.17722357, 0.00000000, -0.00000000, -0.00000000, -0.54979196, 0.00000000, 0.00000000, 0.00000000, 2.12187390, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(37): { + tensor_t atom_dm{ + {2.45850038, -1.15188175, 0.00000000, 0.00000000, 0.00000000, 0.38354391, 0.00000000, 0.00000000, 0.00000000, -0.10322846, 0.00000000, 0.00000000, 0.00000000, 0.02032031, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.15188175, 2.91069873, 0.00000000, 0.00000000, 0.00000000, -1.16239682, 0.00000000, 0.00000000, 0.00000000, 0.32622221, 0.00000000, 0.00000000, 0.00000000, -0.06747266, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.38283167, 0.00000000, 0.00000000, 0.00000000, -0.97855971, -0.00000000, -0.00000000, 0.00000000, 0.13310029, 0.00000000, 0.00000000, 0.00000000, 0.09341928, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.38283167, 0.00000000, 0.00000000, -0.00000000, -0.97855971, -0.00000000, 0.00000000, 0.00000000, 0.13310029, 0.00000000, 0.00000000, 0.00000000, 0.09341928, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.38283167, 0.00000000, -0.00000000, -0.00000000, -0.97855971, 0.00000000, 0.00000000, 0.00000000, 0.13310029, 0.00000000, 0.00000000, 0.00000000, 0.09341928, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.38354391, -1.16239682, 0.00000000, 0.00000000, 0.00000000, 2.66761616, 0.00000000, 0.00000000, 0.00000000, -0.86312083, 0.00000000, 0.00000000, 0.00000000, 0.23289820, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.97855971, -0.00000000, -0.00000000, 0.00000000, 2.50698666, 0.00000000, 0.00000000, 0.00000000, -0.42822590, -0.00000000, -0.00000000, 0.00000000, -0.26040437, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.97855971, -0.00000000, 0.00000000, 0.00000000, 2.50698666, 0.00000000, 0.00000000, -0.00000000, -0.42822590, -0.00000000, 0.00000000, -0.00000000, -0.26040437, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.97855971, 0.00000000, 0.00000000, 0.00000000, 2.50698666, 0.00000000, -0.00000000, -0.00000000, -0.42822590, 0.00000000, -0.00000000, -0.00000000, -0.26040437, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.10322846, 0.32622221, 0.00000000, 0.00000000, 0.00000000, -0.86312083, 0.00000000, 0.00000000, 0.00000000, 2.72086003, 0.00000000, 0.00000000, 0.00000000, -0.90142797, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.13310029, 0.00000000, 0.00000000, 0.00000000, -0.42822590, -0.00000000, -0.00000000, 0.00000000, 1.37568774, 0.00000000, 0.00000000, 0.00000000, 0.50718730, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.13310029, 0.00000000, 0.00000000, -0.00000000, -0.42822590, -0.00000000, 0.00000000, 0.00000000, 1.37568774, 0.00000000, 0.00000000, 0.00000000, 0.50718730, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.13310029, 0.00000000, -0.00000000, -0.00000000, -0.42822590, 0.00000000, 0.00000000, 0.00000000, 1.37568774, 0.00000000, 0.00000000, 0.00000000, 0.50718730, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02032031, -0.06747266, 0.00000000, 0.00000000, 0.00000000, 0.23289820, 0.00000000, 0.00000000, 0.00000000, -0.90142797, 0.00000000, 0.00000000, 0.00000000, 1.55316291, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.09341928, 0.00000000, 0.00000000, 0.00000000, -0.26040437, -0.00000000, -0.00000000, 0.00000000, 0.50718730, 0.00000000, 0.00000000, 0.00000000, 0.19142526, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.09341928, 0.00000000, 0.00000000, -0.00000000, -0.26040437, -0.00000000, 0.00000000, 0.00000000, 0.50718730, 0.00000000, 0.00000000, 0.00000000, 0.19142526, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09341928, 0.00000000, -0.00000000, -0.00000000, -0.26040437, 0.00000000, 0.00000000, 0.00000000, 0.50718730, 0.00000000, 0.00000000, 0.00000000, 0.19142526, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(38): { + tensor_t atom_dm{ + {2.46558526, -1.16825099, 0.00000000, 0.00000000, 0.00000000, 0.40237537, 0.00000000, 0.00000000, 0.00000000, -0.12282209, 0.00000000, 0.00000000, 0.00000000, 0.05128659, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.16825099, 2.94945639, 0.00000000, 0.00000000, 0.00000000, -1.21712524, 0.00000000, 0.00000000, 0.00000000, 0.38301772, 0.00000000, 0.00000000, 0.00000000, -0.15747946, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.40834746, 0.00000000, 0.00000000, 0.00000000, -1.02502559, -0.00000000, -0.00000000, 0.00000000, 0.18600523, 0.00000000, 0.00000000, 0.00000000, 0.06962497, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.40834746, 0.00000000, 0.00000000, -0.00000000, -1.02502559, -0.00000000, 0.00000000, 0.00000000, 0.18600523, 0.00000000, 0.00000000, 0.00000000, 0.06962497, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.40834746, 0.00000000, -0.00000000, -0.00000000, -1.02502559, 0.00000000, 0.00000000, 0.00000000, 0.18600523, 0.00000000, 0.00000000, 0.00000000, 0.06962497, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.40237537, -1.21712524, 0.00000000, 0.00000000, 0.00000000, 2.73134194, 0.00000000, 0.00000000, 0.00000000, -0.96746211, 0.00000000, 0.00000000, 0.00000000, 0.42594512, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.02502559, -0.00000000, -0.00000000, 0.00000000, 2.57961297, 0.00000000, 0.00000000, 0.00000000, -0.57150644, -0.00000000, -0.00000000, 0.00000000, -0.19206307, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.02502559, -0.00000000, 0.00000000, 0.00000000, 2.57961297, 0.00000000, 0.00000000, -0.00000000, -0.57150644, -0.00000000, 0.00000000, -0.00000000, -0.19206307, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.02502559, 0.00000000, 0.00000000, 0.00000000, 2.57961297, 0.00000000, -0.00000000, -0.00000000, -0.57150644, 0.00000000, -0.00000000, -0.00000000, -0.19206307, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.12282209, 0.38301772, 0.00000000, 0.00000000, 0.00000000, -0.96746211, 0.00000000, 0.00000000, 0.00000000, 2.94609020, 0.00000000, 0.00000000, 0.00000000, -1.40365136, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.18600523, 0.00000000, 0.00000000, 0.00000000, -0.57150644, -0.00000000, -0.00000000, 0.00000000, 1.72607599, 0.00000000, 0.00000000, 0.00000000, 0.38211707, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.18600523, 0.00000000, 0.00000000, -0.00000000, -0.57150644, -0.00000000, 0.00000000, 0.00000000, 1.72607599, 0.00000000, 0.00000000, 0.00000000, 0.38211707, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.18600523, 0.00000000, -0.00000000, -0.00000000, -0.57150644, 0.00000000, 0.00000000, 0.00000000, 1.72607599, 0.00000000, 0.00000000, 0.00000000, 0.38211707, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.05128659, -0.15747946, 0.00000000, 0.00000000, 0.00000000, 0.42594512, 0.00000000, 0.00000000, 0.00000000, -1.40365136, 0.00000000, 0.00000000, 0.00000000, 2.66930747, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.06962497, 0.00000000, 0.00000000, 0.00000000, -0.19206307, -0.00000000, -0.00000000, 0.00000000, 0.38211707, 0.00000000, 0.00000000, 0.00000000, 0.08639196, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.06962497, 0.00000000, 0.00000000, -0.00000000, -0.19206307, -0.00000000, 0.00000000, 0.00000000, 0.38211707, 0.00000000, 0.00000000, 0.00000000, 0.08639196, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.06962497, 0.00000000, -0.00000000, -0.00000000, -0.19206307, 0.00000000, 0.00000000, 0.00000000, 0.38211707, 0.00000000, 0.00000000, 0.00000000, 0.08639196, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, 2.00000000, 0.00000000, -1.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 0.00000000, -1.00000000, 0.00000000, 2.00000000}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(39): { + tensor_t atom_dm{ + {2.47518749, -1.18994985, 0.00000000, 0.00000000, 0.00000000, 0.42967478, 0.00000000, 0.00000000, 0.00000000, -0.10573876, 0.00000000, 0.00000000, 0.00000000, 0.01836522, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.18994985, 2.99479387, 0.00000000, 0.00000000, 0.00000000, -1.26254310, 0.00000000, 0.00000000, 0.00000000, 0.31947984, 0.00000000, 0.00000000, 0.00000000, -0.05381850, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.45017050, 0.00000000, 0.00000000, 0.00000000, -1.09593097, -0.00000000, -0.00000000, 0.00000000, 0.25769499, 0.00000000, 0.00000000, 0.00000000, 0.00029668, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.45017050, 0.00000000, 0.00000000, -0.00000000, -1.09593097, -0.00000000, 0.00000000, 0.00000000, 0.25769499, 0.00000000, 0.00000000, 0.00000000, 0.00029668, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.45017050, 0.00000000, -0.00000000, -0.00000000, -1.09593097, 0.00000000, 0.00000000, 0.00000000, 0.25769499, 0.00000000, 0.00000000, 0.00000000, 0.00029668, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.42967478, -1.26254310, 0.00000000, 0.00000000, 0.00000000, 2.71590751, 0.00000000, 0.00000000, 0.00000000, -0.77377362, 0.00000000, 0.00000000, 0.00000000, 0.14389112, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.09593097, -0.00000000, -0.00000000, 0.00000000, 2.67531964, 0.00000000, 0.00000000, 0.00000000, -0.74973718, -0.00000000, -0.00000000, 0.00000000, -0.00399881, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.09593097, -0.00000000, 0.00000000, 0.00000000, 2.67531964, 0.00000000, 0.00000000, -0.00000000, -0.74973718, -0.00000000, 0.00000000, -0.00000000, -0.00399881, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.09593097, 0.00000000, 0.00000000, 0.00000000, 2.67531964, 0.00000000, -0.00000000, -0.00000000, -0.74973718, 0.00000000, -0.00000000, -0.00000000, -0.00399881, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.10573876, 0.31947984, 0.00000000, 0.00000000, 0.00000000, -0.77377362, 0.00000000, 0.00000000, 0.00000000, 2.28513770, 0.00000000, 0.00000000, 0.00000000, -0.40470560, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.25769499, 0.00000000, 0.00000000, 0.00000000, -0.74973718, -0.00000000, -0.00000000, 0.00000000, 2.20066900, 0.00000000, 0.00000000, 0.00000000, 0.02837843, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.25769499, 0.00000000, 0.00000000, -0.00000000, -0.74973718, -0.00000000, 0.00000000, 0.00000000, 2.20066900, 0.00000000, 0.00000000, 0.00000000, 0.02837843, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25769499, 0.00000000, -0.00000000, -0.00000000, -0.74973718, 0.00000000, 0.00000000, 0.00000000, 2.20066900, 0.00000000, 0.00000000, 0.00000000, 0.02837843, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.01836522, -0.05381850, 0.00000000, 0.00000000, 0.00000000, 0.14389112, 0.00000000, 0.00000000, 0.00000000, -0.40470560, 0.00000000, 0.00000000, 0.00000000, 2.07170925, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00029668, 0.00000000, 0.00000000, 0.00000000, -0.00399881, -0.00000000, -0.00000000, 0.00000000, 0.02837843, 0.00000000, 0.00000000, 0.00000000, 0.00037945, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00029668, 0.00000000, 0.00000000, -0.00000000, -0.00399881, -0.00000000, 0.00000000, 0.00000000, 0.02837843, 0.00000000, 0.00000000, 0.00000000, 0.00037945, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00029668, 0.00000000, -0.00000000, -0.00000000, -0.00399881, 0.00000000, 0.00000000, 0.00000000, 0.02837843, 0.00000000, 0.00000000, 0.00000000, 0.00037945, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.81722183, 0.00000000, 0.00000000, -3.40861092, 0.00000000, -3.40861092, -4.28401048, -0.00000000, -0.00000000, 2.14200524, -0.00000000, 2.14200524}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 20.45166550, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -12.85203145, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 20.45166550, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -12.85203145, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -3.40861092, 0.00000000, 0.00000000, 6.81722183, 0.00000000, -3.40861092, 2.14200524, -0.00000000, -0.00000000, -4.28401048, -0.00000000, 2.14200524}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 20.45166550, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -12.85203145, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -3.40861092, 0.00000000, 0.00000000, -3.40861092, 0.00000000, 6.81722183, 2.14200524, -0.00000000, -0.00000000, 2.14200524, -0.00000000, -4.28401048}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -4.28401048, -0.00000000, -0.00000000, 2.14200524, -0.00000000, 2.14200524, 2.96185682, 0.00000000, 0.00000000, -1.48092841, 0.00000000, -1.48092841}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -12.85203145, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 8.88557045, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -12.85203145, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 8.88557045, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.14200524, -0.00000000, -0.00000000, -4.28401048, -0.00000000, 2.14200524, -1.48092841, 0.00000000, 0.00000000, 2.96185682, 0.00000000, -1.48092841}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -12.85203145, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 8.88557045, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.14200524, -0.00000000, -0.00000000, 2.14200524, -0.00000000, -4.28401048, -1.48092841, 0.00000000, 0.00000000, -1.48092841, 0.00000000, 2.96185682}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(40): { + tensor_t atom_dm{ + {2.48013280, -1.20545648, 0.00000000, 0.00000000, 0.00000000, 0.45201265, 0.00000000, 0.00000000, 0.00000000, -0.15861524, 0.00000000, 0.00000000, 0.00000000, 0.08417710, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.20545648, 3.04763535, 0.00000000, 0.00000000, 0.00000000, -1.36344810, 0.00000000, 0.00000000, 0.00000000, 0.47818120, 0.00000000, 0.00000000, 0.00000000, -0.24092650, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.47151351, 0.00000000, 0.00000000, 0.00000000, -1.11797819, -0.00000000, -0.00000000, 0.00000000, 0.22145754, 0.00000000, 0.00000000, 0.00000000, 0.05799354, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.47151351, 0.00000000, 0.00000000, -0.00000000, -1.11797819, -0.00000000, 0.00000000, 0.00000000, 0.22145754, 0.00000000, 0.00000000, 0.00000000, 0.05799354, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.47151351, 0.00000000, -0.00000000, -0.00000000, -1.11797819, 0.00000000, 0.00000000, 0.00000000, 0.22145754, 0.00000000, 0.00000000, 0.00000000, 0.05799354, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.45201265, -1.36344810, 0.00000000, 0.00000000, 0.00000000, 2.94088543, 0.00000000, 0.00000000, 0.00000000, -1.27863924, 0.00000000, 0.00000000, 0.00000000, 0.75747054, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.11797819, -0.00000000, -0.00000000, 0.00000000, 2.65866403, 0.00000000, 0.00000000, 0.00000000, -0.64552673, -0.00000000, -0.00000000, 0.00000000, -0.14905707, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.11797819, -0.00000000, 0.00000000, 0.00000000, 2.65866403, 0.00000000, 0.00000000, -0.00000000, -0.64552673, -0.00000000, 0.00000000, -0.00000000, -0.14905707, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.11797819, 0.00000000, 0.00000000, 0.00000000, 2.65866403, 0.00000000, -0.00000000, -0.00000000, -0.64552673, 0.00000000, -0.00000000, -0.00000000, -0.14905707, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.15861524, 0.47818120, 0.00000000, 0.00000000, 0.00000000, -1.27863924, 0.00000000, 0.00000000, 0.00000000, 3.53867555, 0.00000000, 0.00000000, 0.00000000, -2.04037570, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.22145754, 0.00000000, 0.00000000, 0.00000000, -0.64552673, -0.00000000, -0.00000000, 0.00000000, 1.94469102, 0.00000000, 0.00000000, 0.00000000, 0.21432248, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.22145754, 0.00000000, 0.00000000, -0.00000000, -0.64552673, -0.00000000, 0.00000000, 0.00000000, 1.94469102, 0.00000000, 0.00000000, 0.00000000, 0.21432248, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.22145754, 0.00000000, -0.00000000, -0.00000000, -0.64552673, 0.00000000, 0.00000000, 0.00000000, 1.94469102, 0.00000000, 0.00000000, 0.00000000, 0.21432248, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.08417710, -0.24092650, 0.00000000, 0.00000000, 0.00000000, 0.75747054, 0.00000000, 0.00000000, 0.00000000, -2.04037570, 0.00000000, 0.00000000, 0.00000000, 3.17748345, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.05799354, 0.00000000, 0.00000000, 0.00000000, -0.14905707, -0.00000000, -0.00000000, 0.00000000, 0.21432248, 0.00000000, 0.00000000, 0.00000000, 0.02610381, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.05799354, 0.00000000, 0.00000000, -0.00000000, -0.14905707, -0.00000000, 0.00000000, 0.00000000, 0.21432248, 0.00000000, 0.00000000, 0.00000000, 0.02610381, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.05799354, 0.00000000, -0.00000000, -0.00000000, -0.14905707, 0.00000000, 0.00000000, 0.00000000, 0.21432248, 0.00000000, 0.00000000, 0.00000000, 0.02610381, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.99540055, 0.00000000, 0.00000000, -0.99770028, 0.00000000, -0.99770028, 0.03081339, 0.00000000, 0.00000000, -0.01540669, 0.00000000, -0.01540669}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.98620166, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09244017, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.98620166, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09244017, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.99770028, 0.00000000, 0.00000000, 1.99540055, 0.00000000, -0.99770028, -0.01540669, 0.00000000, 0.00000000, 0.03081339, 0.00000000, -0.01540669}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.98620166, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09244017, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.99770028, 0.00000000, 0.00000000, -0.99770028, 0.00000000, 1.99540055, -0.01540669, 0.00000000, 0.00000000, -0.01540669, 0.00000000, 0.03081339}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03081339, 0.00000000, 0.00000000, -0.01540669, 0.00000000, -0.01540669, 0.40207286, 0.00000000, 0.00000000, -0.20103643, 0.00000000, -0.20103643}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09244017, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20621859, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09244017, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20621859, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.01540669, 0.00000000, 0.00000000, 0.03081339, 0.00000000, -0.01540669, -0.20103643, 0.00000000, 0.00000000, 0.40207286, 0.00000000, -0.20103643}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.09244017, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.20621859, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.01540669, 0.00000000, 0.00000000, -0.01540669, 0.00000000, 0.03081339, -0.20103643, 0.00000000, 0.00000000, -0.20103643, 0.00000000, 0.40207286}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(41): { + tensor_t atom_dm{ + {2.48444403, -1.21446752, 0.00000000, 0.00000000, 0.00000000, 0.45202119, 0.00000000, 0.00000000, 0.00000000, -0.13126556, 0.00000000, 0.00000000, 0.00000000, 0.04569922, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.21446752, 3.06675289, 0.00000000, 0.00000000, 0.00000000, -1.36551150, 0.00000000, 0.00000000, 0.00000000, 0.40474431, 0.00000000, 0.00000000, 0.00000000, -0.13829470, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.49462585, 0.00000000, 0.00000000, 0.00000000, -1.16036079, -0.00000000, -0.00000000, 0.00000000, 0.25845624, 0.00000000, 0.00000000, 0.00000000, 0.04681812, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.49462585, 0.00000000, 0.00000000, -0.00000000, -1.16036079, -0.00000000, 0.00000000, 0.00000000, 0.25845624, 0.00000000, 0.00000000, 0.00000000, 0.04681812, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.49462585, 0.00000000, -0.00000000, -0.00000000, -1.16036079, 0.00000000, 0.00000000, 0.00000000, 0.25845624, 0.00000000, 0.00000000, 0.00000000, 0.04681812, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.45202119, -1.36551150, 0.00000000, 0.00000000, 0.00000000, 2.86020058, 0.00000000, 0.00000000, 0.00000000, -0.99456072, 0.00000000, 0.00000000, 0.00000000, 0.36649802, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.16036079, -0.00000000, -0.00000000, 0.00000000, 2.73143590, 0.00000000, 0.00000000, 0.00000000, -0.73935246, -0.00000000, -0.00000000, 0.00000000, -0.12333500, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.16036079, -0.00000000, 0.00000000, 0.00000000, 2.73143590, 0.00000000, 0.00000000, -0.00000000, -0.73935246, -0.00000000, 0.00000000, -0.00000000, -0.12333500, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.16036079, 0.00000000, 0.00000000, 0.00000000, 2.73143590, 0.00000000, -0.00000000, -0.00000000, -0.73935246, 0.00000000, -0.00000000, -0.00000000, -0.12333500, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.13126556, 0.40474431, 0.00000000, 0.00000000, 0.00000000, -0.99456072, 0.00000000, 0.00000000, 0.00000000, 2.71782362, 0.00000000, 0.00000000, 0.00000000, -1.06486910, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.25845624, 0.00000000, 0.00000000, 0.00000000, -0.73935246, -0.00000000, -0.00000000, 0.00000000, 2.03751810, 0.00000000, 0.00000000, 0.00000000, 0.21526850, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.25845624, 0.00000000, 0.00000000, -0.00000000, -0.73935246, -0.00000000, 0.00000000, 0.00000000, 2.03751810, 0.00000000, 0.00000000, 0.00000000, 0.21526850, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.25845624, 0.00000000, -0.00000000, -0.00000000, -0.73935246, 0.00000000, 0.00000000, 0.00000000, 2.03751810, 0.00000000, 0.00000000, 0.00000000, 0.21526850, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.04569922, -0.13829470, 0.00000000, 0.00000000, 0.00000000, 0.36649802, 0.00000000, 0.00000000, 0.00000000, -1.06486910, 0.00000000, 0.00000000, 0.00000000, 2.41747603, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.04681812, 0.00000000, 0.00000000, 0.00000000, -0.12333500, -0.00000000, -0.00000000, 0.00000000, 0.21526850, 0.00000000, 0.00000000, 0.00000000, 0.02357382, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.04681812, 0.00000000, 0.00000000, -0.00000000, -0.12333500, -0.00000000, 0.00000000, 0.00000000, 0.21526850, 0.00000000, 0.00000000, 0.00000000, 0.02357382, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04681812, 0.00000000, -0.00000000, -0.00000000, -0.12333500, 0.00000000, 0.00000000, 0.00000000, 0.21526850, 0.00000000, 0.00000000, 0.00000000, 0.02357382, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98293733, 0.00000000, 0.00000000, -0.99146866, 0.00000000, -0.99146866, 0.01514007, 0.00000000, 0.00000000, -0.00757003, 0.00000000, -0.00757003}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.94881198, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04542021, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.94881198, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04542021, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.99146866, 0.00000000, 0.00000000, 1.98293733, 0.00000000, -0.99146866, -0.00757003, 0.00000000, 0.00000000, 0.01514007, 0.00000000, -0.00757003}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.94881198, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04542021, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.99146866, 0.00000000, 0.00000000, -0.99146866, 0.00000000, 1.98293733, -0.00757003, 0.00000000, 0.00000000, -0.00757003, 0.00000000, 0.01514007}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01514007, 0.00000000, 0.00000000, -0.00757003, 0.00000000, -0.00757003, 0.61354713, 0.00000000, 0.00000000, -0.30677356, 0.00000000, -0.30677356}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04542021, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.84064138, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04542021, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.84064138, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00757003, 0.00000000, 0.00000000, 0.01514007, 0.00000000, -0.00757003, -0.30677356, 0.00000000, 0.00000000, 0.61354713, 0.00000000, -0.30677356}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04542021, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.84064138, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00757003, 0.00000000, 0.00000000, -0.00757003, 0.00000000, 0.01514007, -0.30677356, 0.00000000, 0.00000000, -0.30677356, 0.00000000, 0.61354713}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(42): { + tensor_t atom_dm{ + {2.48997866, -1.22776620, 0.00000000, 0.00000000, 0.00000000, 0.46655948, 0.00000000, 0.00000000, 0.00000000, -0.13719302, 0.00000000, 0.00000000, 0.00000000, 0.04508046, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.22776620, 3.09990833, 0.00000000, 0.00000000, 0.00000000, -1.40920234, 0.00000000, 0.00000000, 0.00000000, 0.42355216, 0.00000000, 0.00000000, 0.00000000, -0.13658931, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.51670419, 0.00000000, 0.00000000, 0.00000000, -1.19561873, -0.00000000, -0.00000000, 0.00000000, 0.27689764, 0.00000000, 0.00000000, 0.00000000, 0.04762101, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.51670419, 0.00000000, 0.00000000, -0.00000000, -1.19561873, -0.00000000, 0.00000000, 0.00000000, 0.27689764, 0.00000000, 0.00000000, 0.00000000, 0.04762101, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.51670419, 0.00000000, -0.00000000, -0.00000000, -1.19561873, 0.00000000, 0.00000000, 0.00000000, 0.27689764, 0.00000000, 0.00000000, 0.00000000, 0.04762101, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.46655948, -1.40920234, 0.00000000, 0.00000000, 0.00000000, 2.90882546, 0.00000000, 0.00000000, 0.00000000, -1.02690776, 0.00000000, 0.00000000, 0.00000000, 0.35738176, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.19561873, -0.00000000, -0.00000000, 0.00000000, 2.77696517, 0.00000000, 0.00000000, 0.00000000, -0.78166215, -0.00000000, -0.00000000, 0.00000000, -0.12576229, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.19561873, -0.00000000, 0.00000000, 0.00000000, 2.77696517, 0.00000000, 0.00000000, -0.00000000, -0.78166215, -0.00000000, 0.00000000, -0.00000000, -0.12576229, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.19561873, 0.00000000, 0.00000000, 0.00000000, 2.77696517, 0.00000000, -0.00000000, -0.00000000, -0.78166215, 0.00000000, -0.00000000, -0.00000000, -0.12576229, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.13719302, 0.42355216, 0.00000000, 0.00000000, 0.00000000, -1.02690776, 0.00000000, 0.00000000, 0.00000000, 2.68718433, 0.00000000, 0.00000000, 0.00000000, -0.99256775, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.27689764, 0.00000000, 0.00000000, 0.00000000, -0.78166215, -0.00000000, -0.00000000, 0.00000000, 2.06269278, 0.00000000, 0.00000000, 0.00000000, 0.22048980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.27689764, 0.00000000, 0.00000000, -0.00000000, -0.78166215, -0.00000000, 0.00000000, 0.00000000, 2.06269278, 0.00000000, 0.00000000, 0.00000000, 0.22048980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.27689764, 0.00000000, -0.00000000, -0.00000000, -0.78166215, 0.00000000, 0.00000000, 0.00000000, 2.06269278, 0.00000000, 0.00000000, 0.00000000, 0.22048980, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.04508046, -0.13658931, 0.00000000, 0.00000000, 0.00000000, 0.35738176, 0.00000000, 0.00000000, 0.00000000, -0.99256775, 0.00000000, 0.00000000, 0.00000000, 2.36685172, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.04762101, 0.00000000, 0.00000000, 0.00000000, -0.12576229, -0.00000000, -0.00000000, 0.00000000, 0.22048980, 0.00000000, 0.00000000, 0.00000000, 0.02428732, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.04762101, 0.00000000, 0.00000000, -0.00000000, -0.12576229, -0.00000000, 0.00000000, 0.00000000, 0.22048980, 0.00000000, 0.00000000, 0.00000000, 0.02428732, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04762101, 0.00000000, -0.00000000, -0.00000000, -0.12576229, 0.00000000, 0.00000000, 0.00000000, 0.22048980, 0.00000000, 0.00000000, 0.00000000, 0.02428732, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 1.98902895, 0.00000000, 0.00000000, -0.99451447, 0.00000000, -0.99451447, -0.03869007, -0.00000000, -0.00000000, 0.01934503, -0.00000000, 0.01934503}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.96708685, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.11607020, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.96708685, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.11607020, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.99451447, 0.00000000, 0.00000000, 1.98902895, 0.00000000, -0.99451447, 0.01934503, -0.00000000, -0.00000000, -0.03869007, -0.00000000, 0.01934503}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.96708685, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.11607020, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.99451447, 0.00000000, 0.00000000, -0.99451447, 0.00000000, 1.98902895, 0.01934503, -0.00000000, -0.00000000, 0.01934503, -0.00000000, -0.03869007}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.03869007, -0.00000000, -0.00000000, 0.01934503, -0.00000000, 0.01934503, 0.82207365, 0.00000000, 0.00000000, -0.41103683, 0.00000000, -0.41103683}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.11607020, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 2.46622095, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.11607020, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 2.46622095, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01934503, -0.00000000, -0.00000000, -0.03869007, -0.00000000, 0.01934503, -0.41103683, 0.00000000, 0.00000000, 0.82207365, 0.00000000, -0.41103683}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.11607020, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.46622095, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.01934503, -0.00000000, -0.00000000, 0.01934503, -0.00000000, -0.03869007, -0.41103683, 0.00000000, 0.00000000, -0.41103683, 0.00000000, 0.82207365}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(43): { + tensor_t atom_dm{ + {2.49592641, -1.24121725, 0.00000000, 0.00000000, 0.00000000, 0.47854212, 0.00000000, 0.00000000, 0.00000000, -0.13609652, 0.00000000, 0.00000000, 0.00000000, 0.03653109, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.24121725, 3.13118781, 0.00000000, 0.00000000, 0.00000000, -1.44431430, 0.00000000, 0.00000000, 0.00000000, 0.42062715, 0.00000000, 0.00000000, 0.00000000, -0.11061043, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.53970206, 0.00000000, 0.00000000, 0.00000000, -1.23194877, -0.00000000, -0.00000000, 0.00000000, 0.29874431, 0.00000000, 0.00000000, 0.00000000, 0.04353270, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.53970206, 0.00000000, 0.00000000, -0.00000000, -1.23194877, -0.00000000, 0.00000000, 0.00000000, 0.29874431, 0.00000000, 0.00000000, 0.00000000, 0.04353270, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.53970206, 0.00000000, -0.00000000, -0.00000000, -1.23194877, 0.00000000, 0.00000000, 0.00000000, 0.29874431, 0.00000000, 0.00000000, 0.00000000, 0.04353270, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.47854212, -1.44431430, 0.00000000, 0.00000000, 0.00000000, 2.93303021, 0.00000000, 0.00000000, 0.00000000, -1.00231593, 0.00000000, 0.00000000, 0.00000000, 0.28559257, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.23194877, -0.00000000, -0.00000000, 0.00000000, 2.82350858, 0.00000000, 0.00000000, 0.00000000, -0.83146001, -0.00000000, -0.00000000, 0.00000000, -0.11460801, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.23194877, -0.00000000, 0.00000000, 0.00000000, 2.82350858, 0.00000000, 0.00000000, -0.00000000, -0.83146001, -0.00000000, 0.00000000, -0.00000000, -0.11460801, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.23194877, 0.00000000, 0.00000000, 0.00000000, 2.82350858, 0.00000000, -0.00000000, -0.00000000, -0.83146001, 0.00000000, -0.00000000, -0.00000000, -0.11460801, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.13609652, 0.42062715, 0.00000000, 0.00000000, 0.00000000, -1.00231593, 0.00000000, 0.00000000, 0.00000000, 2.53802831, 0.00000000, 0.00000000, 0.00000000, -0.74963118, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.29874431, 0.00000000, 0.00000000, 0.00000000, -0.83146001, -0.00000000, -0.00000000, 0.00000000, 2.12694993, 0.00000000, 0.00000000, 0.00000000, 0.20468840, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.29874431, 0.00000000, 0.00000000, -0.00000000, -0.83146001, -0.00000000, 0.00000000, 0.00000000, 2.12694993, 0.00000000, 0.00000000, 0.00000000, 0.20468840, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.29874431, 0.00000000, -0.00000000, -0.00000000, -0.83146001, 0.00000000, 0.00000000, 0.00000000, 2.12694993, 0.00000000, 0.00000000, 0.00000000, 0.20468840, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.03653109, -0.11061043, 0.00000000, 0.00000000, 0.00000000, 0.28559257, 0.00000000, 0.00000000, 0.00000000, -0.74963118, 0.00000000, 0.00000000, 0.00000000, 2.22148399, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.04353270, 0.00000000, 0.00000000, 0.00000000, -0.11460801, -0.00000000, -0.00000000, 0.00000000, 0.20468840, 0.00000000, 0.00000000, 0.00000000, 0.02017747, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.04353270, 0.00000000, 0.00000000, -0.00000000, -0.11460801, -0.00000000, 0.00000000, 0.00000000, 0.20468840, 0.00000000, 0.00000000, 0.00000000, 0.02017747, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04353270, 0.00000000, -0.00000000, -0.00000000, -0.11460801, 0.00000000, 0.00000000, 0.00000000, 0.20468840, 0.00000000, 0.00000000, 0.00000000, 0.02017747, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.00144245, 0.00000000, 0.00000000, -1.00072122, 0.00000000, -1.00072122, -0.10654843, -0.00000000, -0.00000000, 0.05327421, -0.00000000, 0.05327421}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00432734, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.31964528, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00432734, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.31964528, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00072122, 0.00000000, 0.00000000, 2.00144245, 0.00000000, -1.00072122, 0.05327421, -0.00000000, -0.00000000, -0.10654843, -0.00000000, 0.05327421}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.00432734, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.31964528, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00072122, 0.00000000, 0.00000000, -1.00072122, 0.00000000, 2.00144245, 0.05327421, -0.00000000, -0.00000000, 0.05327421, -0.00000000, -0.10654843}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.10654843, -0.00000000, -0.00000000, 0.05327421, -0.00000000, 0.05327421, 1.03491930, 0.00000000, 0.00000000, -0.51745965, 0.00000000, -0.51745965}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.31964528, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 3.10475789, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.31964528, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 3.10475789, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.05327421, -0.00000000, -0.00000000, -0.10654843, -0.00000000, 0.05327421, -0.51745965, 0.00000000, 0.00000000, 1.03491930, 0.00000000, -0.51745965}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.31964528, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.10475789, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.05327421, -0.00000000, -0.00000000, 0.05327421, -0.00000000, -0.10654843, -0.51745965, 0.00000000, 0.00000000, -0.51745965, 0.00000000, 1.03491930}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(44): { + tensor_t atom_dm{ + {2.50055801, -1.25263041, 0.00000000, 0.00000000, 0.00000000, 0.49032684, 0.00000000, 0.00000000, 0.00000000, -0.13758827, 0.00000000, 0.00000000, 0.00000000, 0.02929063, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.25263041, 3.16047119, 0.00000000, 0.00000000, 0.00000000, -1.48013628, 0.00000000, 0.00000000, 0.00000000, 0.42598940, 0.00000000, 0.00000000, 0.00000000, -0.08864346, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.56187295, 0.00000000, 0.00000000, 0.00000000, -1.26783189, -0.00000000, -0.00000000, 0.00000000, 0.32221457, 0.00000000, 0.00000000, 0.00000000, 0.03823641, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.56187295, 0.00000000, 0.00000000, -0.00000000, -1.26783189, -0.00000000, 0.00000000, 0.00000000, 0.32221457, 0.00000000, 0.00000000, 0.00000000, 0.03823641, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.56187295, 0.00000000, -0.00000000, -0.00000000, -1.26783189, 0.00000000, 0.00000000, 0.00000000, 0.32221457, 0.00000000, 0.00000000, 0.00000000, 0.03823641, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.49032684, -1.48013628, 0.00000000, 0.00000000, 0.00000000, 2.96558285, 0.00000000, 0.00000000, 0.00000000, -1.00154831, 0.00000000, 0.00000000, 0.00000000, 0.22697115, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.26783189, -0.00000000, -0.00000000, 0.00000000, 2.87345351, 0.00000000, 0.00000000, 0.00000000, -0.88648554, -0.00000000, -0.00000000, 0.00000000, -0.10067314, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.26783189, -0.00000000, 0.00000000, 0.00000000, 2.87345351, 0.00000000, 0.00000000, -0.00000000, -0.88648554, -0.00000000, 0.00000000, -0.00000000, -0.10067314, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.26783189, 0.00000000, 0.00000000, 0.00000000, 2.87345351, 0.00000000, -0.00000000, -0.00000000, -0.88648554, 0.00000000, -0.00000000, -0.00000000, -0.10067314, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.13758827, 0.42598940, 0.00000000, 0.00000000, 0.00000000, -1.00154831, 0.00000000, 0.00000000, 0.00000000, 2.45132018, 0.00000000, 0.00000000, 0.00000000, -0.56105100, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.32221457, 0.00000000, 0.00000000, 0.00000000, -0.88648554, -0.00000000, -0.00000000, 0.00000000, 2.19202262, 0.00000000, 0.00000000, 0.00000000, 0.18151661, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.32221457, 0.00000000, 0.00000000, -0.00000000, -0.88648554, -0.00000000, 0.00000000, 0.00000000, 2.19202262, 0.00000000, 0.00000000, 0.00000000, 0.18151661, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.32221457, 0.00000000, -0.00000000, -0.00000000, -0.88648554, 0.00000000, 0.00000000, 0.00000000, 2.19202262, 0.00000000, 0.00000000, 0.00000000, 0.18151661, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02929063, -0.08864346, 0.00000000, 0.00000000, 0.00000000, 0.22697115, 0.00000000, 0.00000000, 0.00000000, -0.56105100, 0.00000000, 0.00000000, 0.00000000, 2.12843919, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.03823641, 0.00000000, 0.00000000, 0.00000000, -0.10067314, -0.00000000, -0.00000000, 0.00000000, 0.18151661, 0.00000000, 0.00000000, 0.00000000, 0.01532689, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.03823641, 0.00000000, 0.00000000, -0.00000000, -0.10067314, -0.00000000, 0.00000000, 0.00000000, 0.18151661, 0.00000000, 0.00000000, 0.00000000, 0.01532689, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03823641, 0.00000000, -0.00000000, -0.00000000, -0.10067314, 0.00000000, 0.00000000, 0.00000000, 0.18151661, 0.00000000, 0.00000000, 0.00000000, 0.01532689, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.01837816, 0.00000000, 0.00000000, -1.00918908, 0.00000000, -1.00918908, -0.17445174, -0.00000000, -0.00000000, 0.08722587, -0.00000000, 0.08722587}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.05513449, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.52335521, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.05513449, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.52335521, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00918908, 0.00000000, 0.00000000, 2.01837816, 0.00000000, -1.00918908, 0.08722587, -0.00000000, -0.00000000, -0.17445174, -0.00000000, 0.08722587}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.05513449, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.52335521, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.00918908, 0.00000000, 0.00000000, -1.00918908, 0.00000000, 2.01837816, 0.08722587, -0.00000000, -0.00000000, 0.08722587, -0.00000000, -0.17445174}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.17445174, -0.00000000, -0.00000000, 0.08722587, -0.00000000, 0.08722587, 1.24582134, 0.00000000, 0.00000000, -0.62291067, 0.00000000, -0.62291067}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.52335521, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 3.73746403, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.52335521, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 3.73746403, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.08722587, -0.00000000, -0.00000000, -0.17445174, -0.00000000, 0.08722587, -0.62291067, 0.00000000, 0.00000000, 1.24582134, 0.00000000, -0.62291067}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.52335521, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 3.73746403, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.08722587, -0.00000000, -0.00000000, 0.08722587, -0.00000000, -0.17445174, -0.62291067, 0.00000000, 0.00000000, -0.62291067, 0.00000000, 1.24582134}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(45): { + tensor_t atom_dm{ + {2.50569228, -1.26517226, 0.00000000, 0.00000000, 0.00000000, 0.50295025, 0.00000000, 0.00000000, 0.00000000, -0.14084758, 0.00000000, 0.00000000, 0.00000000, 0.02723097, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.26517226, 3.19235983, 0.00000000, 0.00000000, 0.00000000, -1.51829422, 0.00000000, 0.00000000, 0.00000000, 0.43652976, 0.00000000, 0.00000000, 0.00000000, -0.08242502, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.58378076, 0.00000000, 0.00000000, 0.00000000, -1.30013385, -0.00000000, -0.00000000, 0.00000000, 0.33564804, 0.00000000, 0.00000000, 0.00000000, 0.03721912, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.58378076, 0.00000000, 0.00000000, -0.00000000, -1.30013385, -0.00000000, 0.00000000, 0.00000000, 0.33564804, 0.00000000, 0.00000000, 0.00000000, 0.03721912, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.58378076, 0.00000000, -0.00000000, -0.00000000, -1.30013385, 0.00000000, 0.00000000, 0.00000000, 0.33564804, 0.00000000, 0.00000000, 0.00000000, 0.03721912, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.50295025, -1.51829422, 0.00000000, 0.00000000, 0.00000000, 2.99922331, 0.00000000, 0.00000000, 0.00000000, -1.01293099, 0.00000000, 0.00000000, 0.00000000, 0.20867276, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.30013385, -0.00000000, -0.00000000, 0.00000000, 2.90894373, 0.00000000, 0.00000000, 0.00000000, -0.91225956, -0.00000000, -0.00000000, 0.00000000, -0.09741944, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.30013385, -0.00000000, 0.00000000, 0.00000000, 2.90894373, 0.00000000, 0.00000000, -0.00000000, -0.91225956, -0.00000000, 0.00000000, -0.00000000, -0.09741944, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.30013385, 0.00000000, 0.00000000, 0.00000000, 2.90894373, 0.00000000, -0.00000000, -0.00000000, -0.91225956, 0.00000000, -0.00000000, -0.00000000, -0.09741944, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.14084758, 0.43652976, 0.00000000, 0.00000000, 0.00000000, -1.01293099, 0.00000000, 0.00000000, 0.00000000, 2.43300454, 0.00000000, 0.00000000, 0.00000000, -0.50113917, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.33564804, 0.00000000, 0.00000000, 0.00000000, -0.91225956, -0.00000000, -0.00000000, 0.00000000, 2.21538746, 0.00000000, 0.00000000, 0.00000000, 0.17474923, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.33564804, 0.00000000, 0.00000000, -0.00000000, -0.91225956, -0.00000000, 0.00000000, 0.00000000, 2.21538746, 0.00000000, 0.00000000, 0.00000000, 0.17474923, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.33564804, 0.00000000, -0.00000000, -0.00000000, -0.91225956, 0.00000000, 0.00000000, 0.00000000, 2.21538746, 0.00000000, 0.00000000, 0.00000000, 0.17474923, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02723097, -0.08242502, 0.00000000, 0.00000000, 0.00000000, 0.20867276, 0.00000000, 0.00000000, 0.00000000, -0.50113917, 0.00000000, 0.00000000, 0.00000000, 2.10324654, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.03721912, 0.00000000, 0.00000000, 0.00000000, -0.09741944, -0.00000000, -0.00000000, 0.00000000, 0.17474923, 0.00000000, 0.00000000, 0.00000000, 0.01404050, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.03721912, 0.00000000, 0.00000000, -0.00000000, -0.09741944, -0.00000000, 0.00000000, 0.00000000, 0.17474923, 0.00000000, 0.00000000, 0.00000000, 0.01404050, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03721912, 0.00000000, -0.00000000, -0.00000000, -0.09741944, 0.00000000, 0.00000000, 0.00000000, 0.17474923, 0.00000000, 0.00000000, 0.00000000, 0.01404050, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.04071573, 0.00000000, 0.00000000, -1.02035786, 0.00000000, -1.02035786, -0.25570021, -0.00000000, -0.00000000, 0.12785010, -0.00000000, 0.12785010}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.12214718, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.76710062, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.12214718, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76710062, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.02035786, 0.00000000, 0.00000000, 2.04071573, 0.00000000, -1.02035786, 0.12785010, -0.00000000, -0.00000000, -0.25570021, -0.00000000, 0.12785010}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.12214718, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.76710062, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.02035786, 0.00000000, 0.00000000, -1.02035786, 0.00000000, 2.04071573, 0.12785010, -0.00000000, -0.00000000, 0.12785010, -0.00000000, -0.25570021}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.25570021, -0.00000000, -0.00000000, 0.12785010, -0.00000000, 0.12785010, 1.46320720, 0.00000000, 0.00000000, -0.73160360, 0.00000000, -0.73160360}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.76710062, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 4.38962161, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.76710062, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 4.38962161, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.12785010, -0.00000000, -0.00000000, -0.25570021, -0.00000000, 0.12785010, -0.73160360, 0.00000000, 0.00000000, 1.46320720, 0.00000000, -0.73160360}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.76710062, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 4.38962161, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.12785010, -0.00000000, -0.00000000, 0.12785010, -0.00000000, -0.25570021, -0.73160360, 0.00000000, 0.00000000, -0.73160360, 0.00000000, 1.46320720}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(46): { + tensor_t atom_dm{ + {2.51081761, -1.27782541, 0.00000000, 0.00000000, 0.00000000, 0.51620583, 0.00000000, 0.00000000, 0.00000000, -0.14576277, 0.00000000, 0.00000000, 0.00000000, 0.02729396, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.27782541, 3.22490173, 0.00000000, 0.00000000, 0.00000000, -1.55850358, 0.00000000, 0.00000000, 0.00000000, 0.45221580, 0.00000000, 0.00000000, 0.00000000, -0.08269888, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.60553975, 0.00000000, 0.00000000, 0.00000000, -1.33236553, -0.00000000, -0.00000000, 0.00000000, 0.34921888, 0.00000000, 0.00000000, 0.00000000, 0.03688283, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.60553975, 0.00000000, 0.00000000, -0.00000000, -1.33236553, -0.00000000, 0.00000000, 0.00000000, 0.34921888, 0.00000000, 0.00000000, 0.00000000, 0.03688283, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.60553975, 0.00000000, -0.00000000, -0.00000000, -1.33236553, 0.00000000, 0.00000000, 0.00000000, 0.34921888, 0.00000000, 0.00000000, 0.00000000, 0.03688283, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.51620583, -1.55850358, 0.00000000, 0.00000000, 0.00000000, 3.03952140, 0.00000000, 0.00000000, 0.00000000, -1.03754850, 0.00000000, 0.00000000, 0.00000000, 0.20702141, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.33236553, -0.00000000, -0.00000000, 0.00000000, 2.94589961, 0.00000000, 0.00000000, 0.00000000, -0.93884342, -0.00000000, -0.00000000, 0.00000000, -0.09600951, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.33236553, -0.00000000, 0.00000000, 0.00000000, 2.94589961, 0.00000000, 0.00000000, -0.00000000, -0.93884342, -0.00000000, 0.00000000, -0.00000000, -0.09600951, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.33236553, 0.00000000, 0.00000000, 0.00000000, 2.94589961, 0.00000000, -0.00000000, -0.00000000, -0.93884342, 0.00000000, -0.00000000, -0.00000000, -0.09600951, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.14576277, 0.45221580, 0.00000000, 0.00000000, 0.00000000, -1.03754850, 0.00000000, 0.00000000, 0.00000000, 2.43941870, 0.00000000, 0.00000000, 0.00000000, -0.48625148, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.34921888, 0.00000000, 0.00000000, 0.00000000, -0.93884342, -0.00000000, -0.00000000, 0.00000000, 2.23371251, 0.00000000, 0.00000000, 0.00000000, 0.16940324, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.34921888, 0.00000000, 0.00000000, -0.00000000, -0.93884342, -0.00000000, 0.00000000, 0.00000000, 2.23371251, 0.00000000, 0.00000000, 0.00000000, 0.16940324, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34921888, 0.00000000, -0.00000000, -0.00000000, -0.93884342, 0.00000000, 0.00000000, 0.00000000, 2.23371251, 0.00000000, 0.00000000, 0.00000000, 0.16940324, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02729396, -0.08269888, 0.00000000, 0.00000000, 0.00000000, 0.20702141, 0.00000000, 0.00000000, 0.00000000, -0.48625148, 0.00000000, 0.00000000, 0.00000000, 2.09694940, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.03688283, 0.00000000, 0.00000000, 0.00000000, -0.09600951, -0.00000000, -0.00000000, 0.00000000, 0.16940324, 0.00000000, 0.00000000, 0.00000000, 0.01308930, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.03688283, 0.00000000, 0.00000000, -0.00000000, -0.09600951, -0.00000000, 0.00000000, 0.00000000, 0.16940324, 0.00000000, 0.00000000, 0.00000000, 0.01308930, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03688283, 0.00000000, -0.00000000, -0.00000000, -0.09600951, 0.00000000, 0.00000000, 0.00000000, 0.16940324, 0.00000000, 0.00000000, 0.00000000, 0.01308930, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.05981606, 0.00000000, 0.00000000, -1.02990803, 0.00000000, -1.02990803, -0.32199441, -0.00000000, -0.00000000, 0.16099720, -0.00000000, 0.16099720}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.17944819, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.96598322, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.17944819, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.96598322, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.02990803, 0.00000000, 0.00000000, 2.05981606, 0.00000000, -1.02990803, 0.16099720, -0.00000000, -0.00000000, -0.32199441, -0.00000000, 0.16099720}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.17944819, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.96598322, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.02990803, 0.00000000, 0.00000000, -1.02990803, 0.00000000, 2.05981606, 0.16099720, -0.00000000, -0.00000000, 0.16099720, -0.00000000, -0.32199441}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.32199441, -0.00000000, -0.00000000, 0.16099720, -0.00000000, 0.16099720, 1.67424171, 0.00000000, 0.00000000, -0.83712086, 0.00000000, -0.83712086}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.96598322, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 5.02272514, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.96598322, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 5.02272514, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.16099720, -0.00000000, -0.00000000, -0.32199441, -0.00000000, 0.16099720, -0.83712086, 0.00000000, 0.00000000, 1.67424171, 0.00000000, -0.83712086}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.96598322, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.02272514, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.16099720, -0.00000000, -0.00000000, 0.16099720, -0.00000000, -0.32199441, -0.83712086, 0.00000000, 0.00000000, -0.83712086, 0.00000000, 1.67424171}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(47): { + tensor_t atom_dm{ + {2.51569118, -1.28982929, 0.00000000, 0.00000000, 0.00000000, 0.52823185, 0.00000000, 0.00000000, 0.00000000, -0.14900791, 0.00000000, 0.00000000, 0.00000000, 0.02542804, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.28982929, 3.25572065, 0.00000000, 0.00000000, 0.00000000, -1.59498747, 0.00000000, 0.00000000, 0.00000000, 0.46274527, 0.00000000, 0.00000000, 0.00000000, -0.07705299, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.62674626, 0.00000000, 0.00000000, 0.00000000, -1.36333813, -0.00000000, -0.00000000, 0.00000000, 0.36261967, 0.00000000, 0.00000000, 0.00000000, 0.03418003, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.62674626, 0.00000000, 0.00000000, -0.00000000, -1.36333813, -0.00000000, 0.00000000, 0.00000000, 0.36261967, 0.00000000, 0.00000000, 0.00000000, 0.03418003, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.62674626, 0.00000000, -0.00000000, -0.00000000, -1.36333813, 0.00000000, 0.00000000, 0.00000000, 0.36261967, 0.00000000, 0.00000000, 0.00000000, 0.03418003, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.52823185, -1.59498747, 0.00000000, 0.00000000, 0.00000000, 3.07230220, 0.00000000, 0.00000000, 0.00000000, -1.04967193, 0.00000000, 0.00000000, 0.00000000, 0.19106032, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.36333813, -0.00000000, -0.00000000, 0.00000000, 2.98070571, 0.00000000, 0.00000000, 0.00000000, -0.96458558, -0.00000000, -0.00000000, 0.00000000, -0.08847313, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.36333813, -0.00000000, 0.00000000, 0.00000000, 2.98070571, 0.00000000, 0.00000000, -0.00000000, -0.96458558, -0.00000000, 0.00000000, -0.00000000, -0.08847313, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.36333813, 0.00000000, 0.00000000, 0.00000000, 2.98070571, 0.00000000, -0.00000000, -0.00000000, -0.96458558, 0.00000000, -0.00000000, -0.00000000, -0.08847313, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.14900791, 0.46274527, 0.00000000, 0.00000000, 0.00000000, -1.04967193, 0.00000000, 0.00000000, 0.00000000, 2.42806683, 0.00000000, 0.00000000, 0.00000000, -0.43717304, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.36261967, 0.00000000, 0.00000000, 0.00000000, -0.96458558, -0.00000000, -0.00000000, 0.00000000, 2.25901966, 0.00000000, 0.00000000, 0.00000000, 0.15435004, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.36261967, 0.00000000, 0.00000000, -0.00000000, -0.96458558, -0.00000000, 0.00000000, 0.00000000, 2.25901966, 0.00000000, 0.00000000, 0.00000000, 0.15435004, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36261967, 0.00000000, -0.00000000, -0.00000000, -0.96458558, 0.00000000, 0.00000000, 0.00000000, 2.25901966, 0.00000000, 0.00000000, 0.00000000, 0.15435004, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.02542804, -0.07705299, 0.00000000, 0.00000000, 0.00000000, 0.19106032, 0.00000000, 0.00000000, 0.00000000, -0.43717304, 0.00000000, 0.00000000, 0.00000000, 2.07873781, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.03418003, 0.00000000, 0.00000000, 0.00000000, -0.08847313, -0.00000000, -0.00000000, 0.00000000, 0.15435004, 0.00000000, 0.00000000, 0.00000000, 0.01074512, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.03418003, 0.00000000, 0.00000000, -0.00000000, -0.08847313, -0.00000000, 0.00000000, 0.00000000, 0.15435004, 0.00000000, 0.00000000, 0.00000000, 0.01074512, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.03418003, 0.00000000, -0.00000000, -0.00000000, -0.08847313, 0.00000000, 0.00000000, 0.00000000, 0.15435004, 0.00000000, 0.00000000, 0.00000000, 0.01074512, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.07928173, 0.00000000, 0.00000000, -1.03964086, 0.00000000, -1.03964086, -0.38879422, -0.00000000, -0.00000000, 0.19439711, -0.00000000, 0.19439711}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.23784519, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.16638267, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.23784519, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.16638267, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.03964086, 0.00000000, 0.00000000, 2.07928173, 0.00000000, -1.03964086, 0.19439711, -0.00000000, -0.00000000, -0.38879422, -0.00000000, 0.19439711}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.23784519, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.16638267, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.03964086, 0.00000000, 0.00000000, -1.03964086, 0.00000000, 2.07928173, 0.19439711, -0.00000000, -0.00000000, 0.19439711, -0.00000000, -0.38879422}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.38879422, -0.00000000, -0.00000000, 0.19439711, -0.00000000, 0.19439711, 1.88622941, 0.00000000, 0.00000000, -0.94311471, 0.00000000, -0.94311471}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.16638267, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 5.65868823, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.16638267, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 5.65868823, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.19439711, -0.00000000, -0.00000000, -0.38879422, -0.00000000, 0.19439711, -0.94311471, 0.00000000, 0.00000000, 1.88622941, 0.00000000, -0.94311471}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.16638267, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 5.65868823, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.19439711, -0.00000000, -0.00000000, 0.19439711, -0.00000000, -0.38879422, -0.94311471, 0.00000000, 0.00000000, -0.94311471, 0.00000000, 1.88622941}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(48): { + tensor_t atom_dm{ + {2.52010565, -1.30230893, 0.00000000, 0.00000000, 0.00000000, 0.54326346, 0.00000000, 0.00000000, 0.00000000, -0.15808248, 0.00000000, 0.00000000, 0.00000000, 0.03586006, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.30230893, 3.29203720, 0.00000000, 0.00000000, 0.00000000, -1.64235619, 0.00000000, 0.00000000, 0.00000000, 0.49161116, 0.00000000, 0.00000000, 0.00000000, -0.10924909, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.64837241, 0.00000000, 0.00000000, 0.00000000, -1.39128214, -0.00000000, -0.00000000, 0.00000000, 0.36288790, 0.00000000, 0.00000000, 0.00000000, 0.04416011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.64837241, 0.00000000, 0.00000000, -0.00000000, -1.39128214, -0.00000000, 0.00000000, 0.00000000, 0.36288790, 0.00000000, 0.00000000, 0.00000000, 0.04416011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.64837241, 0.00000000, -0.00000000, -0.00000000, -1.39128214, 0.00000000, 0.00000000, 0.00000000, 0.36288790, 0.00000000, 0.00000000, 0.00000000, 0.04416011, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.54326346, -1.64235619, 0.00000000, 0.00000000, 0.00000000, 3.12489176, 0.00000000, 0.00000000, 0.00000000, -1.10468809, 0.00000000, 0.00000000, 0.00000000, 0.26615015, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.39128214, -0.00000000, -0.00000000, 0.00000000, 3.00075423, 0.00000000, 0.00000000, 0.00000000, -0.95419844, -0.00000000, -0.00000000, 0.00000000, -0.11342716, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.39128214, -0.00000000, 0.00000000, 0.00000000, 3.00075423, 0.00000000, 0.00000000, -0.00000000, -0.95419844, -0.00000000, 0.00000000, -0.00000000, -0.11342716, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.39128214, 0.00000000, 0.00000000, 0.00000000, 3.00075423, 0.00000000, -0.00000000, -0.00000000, -0.95419844, 0.00000000, -0.00000000, -0.00000000, -0.11342716, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.15808248, 0.49161116, 0.00000000, 0.00000000, 0.00000000, -1.10468809, 0.00000000, 0.00000000, 0.00000000, 2.52599643, 0.00000000, 0.00000000, 0.00000000, -0.62615600, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.36288790, 0.00000000, 0.00000000, 0.00000000, -0.95419844, -0.00000000, -0.00000000, 0.00000000, 2.21398489, 0.00000000, 0.00000000, 0.00000000, 0.19090370, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.36288790, 0.00000000, 0.00000000, -0.00000000, -0.95419844, -0.00000000, 0.00000000, 0.00000000, 2.21398489, 0.00000000, 0.00000000, 0.00000000, 0.19090370, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36288790, 0.00000000, -0.00000000, -0.00000000, -0.95419844, 0.00000000, 0.00000000, 0.00000000, 2.21398489, 0.00000000, 0.00000000, 0.00000000, 0.19090370, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.03586006, -0.10924909, 0.00000000, 0.00000000, 0.00000000, 0.26615015, 0.00000000, 0.00000000, 0.00000000, -0.62615600, 0.00000000, 0.00000000, 0.00000000, 2.15526768, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.04416011, 0.00000000, 0.00000000, 0.00000000, -0.11342716, -0.00000000, -0.00000000, 0.00000000, 0.19090370, 0.00000000, 0.00000000, 0.00000000, 0.01683761, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.04416011, 0.00000000, 0.00000000, -0.00000000, -0.11342716, -0.00000000, 0.00000000, 0.00000000, 0.19090370, 0.00000000, 0.00000000, 0.00000000, 0.01683761, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.04416011, 0.00000000, -0.00000000, -0.00000000, -0.11342716, 0.00000000, 0.00000000, 0.00000000, 0.19090370, 0.00000000, 0.00000000, 0.00000000, 0.01683761, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.10489950, 0.00000000, 0.00000000, -1.05244975, 0.00000000, -1.05244975, -0.46989670, -0.00000000, -0.00000000, 0.23494835, -0.00000000, 0.23494835}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.31469851, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.40969011, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.31469851, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.40969011, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.05244975, 0.00000000, 0.00000000, 2.10489950, 0.00000000, -1.05244975, 0.23494835, -0.00000000, -0.00000000, -0.46989670, -0.00000000, 0.23494835}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.31469851, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.40969011, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.05244975, 0.00000000, 0.00000000, -1.05244975, 0.00000000, 2.10489950, 0.23494835, -0.00000000, -0.00000000, 0.23494835, -0.00000000, -0.46989670}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.46989670, -0.00000000, -0.00000000, 0.23494835, -0.00000000, 0.23494835, 2.10489950, 0.00000000, 0.00000000, -1.05244975, 0.00000000, -1.05244975}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.40969011, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.31469851, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.40969011, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.31469851, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.23494835, -0.00000000, -0.00000000, -0.46989670, -0.00000000, 0.23494835, -1.05244975, 0.00000000, 0.00000000, 2.10489950, 0.00000000, -1.05244975}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.40969011, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.31469851, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.23494835, -0.00000000, -0.00000000, 0.23494835, -0.00000000, -0.46989670, -1.05244975, 0.00000000, 0.00000000, -1.05244975, 0.00000000, 2.10489950}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(49): { + tensor_t atom_dm{ + {2.52145284, -1.30492263, 0.00000000, 0.00000000, 0.00000000, 0.53226222, 0.00000000, 0.00000000, 0.00000000, -0.13063336, 0.00000000, 0.00000000, 0.00000000, 0.03318402, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.30492263, 3.29713241, 0.00000000, 0.00000000, 0.00000000, -1.60937537, 0.00000000, 0.00000000, 0.00000000, 0.40914244, 0.00000000, 0.00000000, 0.00000000, -0.10183753, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.65588426, 0.00000000, 0.00000000, 0.00000000, -1.37835630, -0.00000000, -0.00000000, 0.00000000, 0.31758317, 0.00000000, 0.00000000, 0.00000000, 0.00197231, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.65588426, 0.00000000, 0.00000000, -0.00000000, -1.37835630, -0.00000000, 0.00000000, 0.00000000, 0.31758317, 0.00000000, 0.00000000, 0.00000000, 0.00197231, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.65588426, 0.00000000, -0.00000000, -0.00000000, -1.37835630, 0.00000000, 0.00000000, 0.00000000, 0.31758317, 0.00000000, 0.00000000, 0.00000000, 0.00197231, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.53226222, -1.60937537, 0.00000000, 0.00000000, 0.00000000, 2.97934585, 0.00000000, 0.00000000, 0.00000000, -0.86859938, 0.00000000, 0.00000000, 0.00000000, 0.23383453, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.37835630, -0.00000000, -0.00000000, 0.00000000, 2.90688458, 0.00000000, 0.00000000, 0.00000000, -0.81341105, -0.00000000, -0.00000000, 0.00000000, -0.00284350, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.37835630, -0.00000000, 0.00000000, 0.00000000, 2.90688458, 0.00000000, 0.00000000, -0.00000000, -0.81341105, -0.00000000, 0.00000000, -0.00000000, -0.00284350, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.37835630, 0.00000000, 0.00000000, 0.00000000, 2.90688458, 0.00000000, -0.00000000, -0.00000000, -0.81341105, 0.00000000, -0.00000000, -0.00000000, -0.00284350, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.13063336, 0.40914244, 0.00000000, 0.00000000, 0.00000000, -0.86859938, 0.00000000, 0.00000000, 0.00000000, 2.41548828, 0.00000000, 0.00000000, 0.00000000, -0.65817512, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.31758317, 0.00000000, 0.00000000, 0.00000000, -0.81341105, -0.00000000, -0.00000000, 0.00000000, 2.23812059, 0.00000000, 0.00000000, 0.00000000, -0.06653559, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.31758317, 0.00000000, 0.00000000, -0.00000000, -0.81341105, -0.00000000, 0.00000000, 0.00000000, 2.23812059, 0.00000000, 0.00000000, -0.00000000, -0.06653559, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.31758317, 0.00000000, -0.00000000, -0.00000000, -0.81341105, 0.00000000, 0.00000000, 0.00000000, 2.23812059, 0.00000000, -0.00000000, -0.00000000, -0.06653559, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.03318402, -0.10183753, 0.00000000, 0.00000000, 0.00000000, 0.23383453, 0.00000000, 0.00000000, 0.00000000, -0.65817512, 0.00000000, 0.00000000, 0.00000000, 2.17937145, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00197231, 0.00000000, 0.00000000, 0.00000000, -0.00284350, -0.00000000, -0.00000000, 0.00000000, -0.06653559, -0.00000000, -0.00000000, 0.00000000, 0.36595407, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00197231, 0.00000000, 0.00000000, -0.00000000, -0.00284350, -0.00000000, 0.00000000, -0.00000000, -0.06653559, -0.00000000, 0.00000000, 0.00000000, 0.36595407, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00197231, 0.00000000, -0.00000000, -0.00000000, -0.00284350, 0.00000000, -0.00000000, -0.00000000, -0.06653559, 0.00000000, 0.00000000, 0.00000000, 0.36595407, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.19461168, 0.00000000, 0.00000000, -1.09730584, 0.00000000, -1.09730584, -0.65352664, -0.00000000, -0.00000000, 0.32676332, -0.00000000, 0.32676332}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.58383505, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.96057993, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.58383505, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.96057993, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.09730584, 0.00000000, 0.00000000, 2.19461168, 0.00000000, -1.09730584, 0.32676332, -0.00000000, -0.00000000, -0.65352664, -0.00000000, 0.32676332}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.58383505, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.96057993, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.09730584, 0.00000000, 0.00000000, -1.09730584, 0.00000000, 2.19461168, 0.32676332, -0.00000000, -0.00000000, 0.32676332, -0.00000000, -0.65352664}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.65352664, -0.00000000, -0.00000000, 0.32676332, -0.00000000, 0.32676332, 2.19461168, 0.00000000, 0.00000000, -1.09730584, 0.00000000, -1.09730584}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -1.96057993, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.58383505, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.96057993, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.58383505, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.32676332, -0.00000000, -0.00000000, -0.65352664, -0.00000000, 0.32676332, -1.09730584, 0.00000000, 0.00000000, 2.19461168, 0.00000000, -1.09730584}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -1.96057993, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.58383505, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.32676332, -0.00000000, -0.00000000, 0.32676332, -0.00000000, -0.65352664, -1.09730584, 0.00000000, 0.00000000, -1.09730584, 0.00000000, 2.19461168}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(50): { + tensor_t atom_dm{ + {2.52619768, -1.31685180, 0.00000000, 0.00000000, 0.00000000, 0.54604850, 0.00000000, 0.00000000, 0.00000000, -0.13968568, 0.00000000, 0.00000000, 0.00000000, 0.03498348, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.31685180, 3.32845139, 0.00000000, 0.00000000, 0.00000000, -1.65155815, 0.00000000, 0.00000000, 0.00000000, 0.43804040, 0.00000000, 0.00000000, 0.00000000, -0.10755555, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.67704024, 0.00000000, 0.00000000, 0.00000000, -1.41332225, -0.00000000, -0.00000000, 0.00000000, 0.34588647, 0.00000000, 0.00000000, 0.00000000, -0.01690127, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.67704024, 0.00000000, 0.00000000, -0.00000000, -1.41332225, -0.00000000, 0.00000000, 0.00000000, 0.34588647, 0.00000000, 0.00000000, -0.00000000, -0.01690127, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.67704024, 0.00000000, -0.00000000, -0.00000000, -1.41332225, 0.00000000, 0.00000000, 0.00000000, 0.34588647, 0.00000000, -0.00000000, -0.00000000, -0.01690127, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.54604850, -1.65155815, 0.00000000, 0.00000000, 0.00000000, 3.03477142, 0.00000000, 0.00000000, 0.00000000, -0.92600088, 0.00000000, 0.00000000, 0.00000000, 0.24572163, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.41332225, -0.00000000, -0.00000000, 0.00000000, 2.96223268, 0.00000000, 0.00000000, 0.00000000, -0.88137693, -0.00000000, -0.00000000, 0.00000000, 0.04510795, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.41332225, -0.00000000, 0.00000000, 0.00000000, 2.96223268, 0.00000000, 0.00000000, -0.00000000, -0.88137693, -0.00000000, 0.00000000, 0.00000000, 0.04510795, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.41332225, 0.00000000, 0.00000000, 0.00000000, 2.96223268, 0.00000000, -0.00000000, -0.00000000, -0.88137693, 0.00000000, 0.00000000, 0.00000000, 0.04510795, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.13968568, 0.43804040, 0.00000000, 0.00000000, 0.00000000, -0.92600088, 0.00000000, 0.00000000, 0.00000000, 2.44276740, 0.00000000, 0.00000000, 0.00000000, -0.66045855, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.34588647, 0.00000000, 0.00000000, 0.00000000, -0.88137693, -0.00000000, -0.00000000, 0.00000000, 2.30838285, 0.00000000, 0.00000000, 0.00000000, -0.19374615, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.34588647, 0.00000000, 0.00000000, -0.00000000, -0.88137693, -0.00000000, 0.00000000, 0.00000000, 2.30838285, 0.00000000, 0.00000000, -0.00000000, -0.19374615, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34588647, 0.00000000, -0.00000000, -0.00000000, -0.88137693, 0.00000000, 0.00000000, 0.00000000, 2.30838285, 0.00000000, -0.00000000, -0.00000000, -0.19374615, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.03498348, -0.10755555, 0.00000000, 0.00000000, 0.00000000, 0.24572163, 0.00000000, 0.00000000, 0.00000000, -0.66045855, 0.00000000, 0.00000000, 0.00000000, 2.17860790, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.01690127, -0.00000000, -0.00000000, 0.00000000, 0.04510795, 0.00000000, 0.00000000, 0.00000000, -0.19374615, -0.00000000, -0.00000000, 0.00000000, 0.72967238, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.01690127, -0.00000000, 0.00000000, 0.00000000, 0.04510795, 0.00000000, 0.00000000, -0.00000000, -0.19374615, -0.00000000, 0.00000000, 0.00000000, 0.72967238, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.01690127, 0.00000000, 0.00000000, 0.00000000, 0.04510795, 0.00000000, -0.00000000, -0.00000000, -0.19374615, 0.00000000, 0.00000000, 0.00000000, 0.72967238, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.21582876, 0.00000000, 0.00000000, -1.10791438, 0.00000000, -1.10791438, -0.69154868, -0.00000000, -0.00000000, 0.34577434, -0.00000000, 0.34577434}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.64748628, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.07464603, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.64748628, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.07464603, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.10791438, 0.00000000, 0.00000000, 2.21582876, 0.00000000, -1.10791438, 0.34577434, -0.00000000, -0.00000000, -0.69154868, -0.00000000, 0.34577434}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.64748628, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.07464603, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.10791438, 0.00000000, 0.00000000, -1.10791438, 0.00000000, 2.21582876, 0.34577434, -0.00000000, -0.00000000, 0.34577434, -0.00000000, -0.69154868}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.69154868, -0.00000000, -0.00000000, 0.34577434, -0.00000000, 0.34577434, 2.21582876, 0.00000000, 0.00000000, -1.10791438, 0.00000000, -1.10791438}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.07464603, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.64748628, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.07464603, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.64748628, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34577434, -0.00000000, -0.00000000, -0.69154868, -0.00000000, 0.34577434, -1.10791438, 0.00000000, 0.00000000, 2.21582876, 0.00000000, -1.10791438}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.07464603, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.64748628, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.34577434, -0.00000000, -0.00000000, 0.34577434, -0.00000000, -0.69154868, -1.10791438, 0.00000000, 0.00000000, -1.10791438, 0.00000000, 2.21582876}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(51): { + tensor_t atom_dm{ + {2.53100916, -1.32911963, 0.00000000, 0.00000000, 0.00000000, 0.55978121, 0.00000000, 0.00000000, 0.00000000, -0.14679868, 0.00000000, 0.00000000, 0.00000000, 0.03468773, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.32911963, 3.36112849, 0.00000000, 0.00000000, 0.00000000, -1.69383399, 0.00000000, 0.00000000, 0.00000000, 0.46102337, 0.00000000, 0.00000000, 0.00000000, -0.10679399, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.69960875, 0.00000000, 0.00000000, 0.00000000, -1.44932276, -0.00000000, -0.00000000, 0.00000000, 0.37149085, 0.00000000, 0.00000000, 0.00000000, -0.03475245, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.69960875, 0.00000000, 0.00000000, -0.00000000, -1.44932276, -0.00000000, 0.00000000, 0.00000000, 0.37149085, 0.00000000, 0.00000000, -0.00000000, -0.03475245, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.69960875, 0.00000000, -0.00000000, -0.00000000, -1.44932276, 0.00000000, 0.00000000, 0.00000000, 0.37149085, 0.00000000, -0.00000000, -0.00000000, -0.03475245, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.55978121, -1.69383399, 0.00000000, 0.00000000, 0.00000000, 3.08607170, 0.00000000, 0.00000000, 0.00000000, -0.96867957, 0.00000000, 0.00000000, 0.00000000, 0.24264985, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.44932276, -0.00000000, -0.00000000, 0.00000000, 3.01597863, 0.00000000, 0.00000000, 0.00000000, -0.94081124, -0.00000000, -0.00000000, 0.00000000, 0.09006843, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.44932276, -0.00000000, 0.00000000, 0.00000000, 3.01597863, 0.00000000, 0.00000000, -0.00000000, -0.94081124, -0.00000000, 0.00000000, 0.00000000, 0.09006843, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.44932276, 0.00000000, 0.00000000, 0.00000000, 3.01597863, 0.00000000, -0.00000000, -0.00000000, -0.94081124, 0.00000000, 0.00000000, 0.00000000, 0.09006843, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.14679868, 0.46102337, 0.00000000, 0.00000000, 0.00000000, -0.96867957, 0.00000000, 0.00000000, 0.00000000, 2.44579750, 0.00000000, 0.00000000, 0.00000000, -0.62363906, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.37149085, 0.00000000, 0.00000000, 0.00000000, -0.94081124, -0.00000000, -0.00000000, 0.00000000, 2.36518293, 0.00000000, 0.00000000, 0.00000000, -0.30114990, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.37149085, 0.00000000, 0.00000000, -0.00000000, -0.94081124, -0.00000000, 0.00000000, 0.00000000, 2.36518293, 0.00000000, 0.00000000, -0.00000000, -0.30114990, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.37149085, 0.00000000, -0.00000000, -0.00000000, -0.94081124, 0.00000000, 0.00000000, 0.00000000, 2.36518293, 0.00000000, -0.00000000, -0.00000000, -0.30114990, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.03468773, -0.10679399, 0.00000000, 0.00000000, 0.00000000, 0.24264985, 0.00000000, 0.00000000, 0.00000000, -0.62363906, 0.00000000, 0.00000000, 0.00000000, 2.15905471, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.03475245, -0.00000000, -0.00000000, 0.00000000, 0.09006843, 0.00000000, 0.00000000, 0.00000000, -0.30114990, -0.00000000, -0.00000000, 0.00000000, 1.08377537, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.03475245, -0.00000000, 0.00000000, 0.00000000, 0.09006843, 0.00000000, 0.00000000, -0.00000000, -0.30114990, -0.00000000, 0.00000000, 0.00000000, 1.08377537, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.03475245, 0.00000000, 0.00000000, 0.00000000, 0.09006843, 0.00000000, -0.00000000, -0.00000000, -0.30114990, 0.00000000, 0.00000000, 0.00000000, 1.08377537, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.23439842, 0.00000000, 0.00000000, -1.11719921, 0.00000000, -1.11719921, -0.72369845, -0.00000000, -0.00000000, 0.36184923, -0.00000000, 0.36184923}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.70319525, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.17109536, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.70319525, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.17109536, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.11719921, 0.00000000, 0.00000000, 2.23439842, 0.00000000, -1.11719921, 0.36184923, -0.00000000, -0.00000000, -0.72369845, -0.00000000, 0.36184923}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.70319525, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.17109536, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.11719921, 0.00000000, 0.00000000, -1.11719921, 0.00000000, 2.23439842, 0.36184923, -0.00000000, -0.00000000, 0.36184923, -0.00000000, -0.72369845}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.72369845, -0.00000000, -0.00000000, 0.36184923, -0.00000000, 0.36184923, 2.23439842, 0.00000000, 0.00000000, -1.11719921, 0.00000000, -1.11719921}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.17109536, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.70319525, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.17109536, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.70319525, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36184923, -0.00000000, -0.00000000, -0.72369845, -0.00000000, 0.36184923, -1.11719921, 0.00000000, 0.00000000, 2.23439842, 0.00000000, -1.11719921}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.17109536, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.70319525, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.36184923, -0.00000000, -0.00000000, 0.36184923, -0.00000000, -0.72369845, -1.11719921, 0.00000000, 0.00000000, -1.11719921, 0.00000000, 2.23439842}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(52): { + tensor_t atom_dm{ + {2.53552025, -1.34108011, 0.00000000, 0.00000000, 0.00000000, 0.57396619, 0.00000000, 0.00000000, 0.00000000, -0.15510028, 0.00000000, 0.00000000, 0.00000000, 0.03556139, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.34108011, 3.39418834, 0.00000000, 0.00000000, 0.00000000, -1.73804750, 0.00000000, 0.00000000, 0.00000000, 0.48792289, 0.00000000, 0.00000000, 0.00000000, -0.10970205, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.72247567, 0.00000000, 0.00000000, 0.00000000, -1.48636791, -0.00000000, -0.00000000, 0.00000000, 0.39848849, 0.00000000, 0.00000000, 0.00000000, -0.05327242, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.72247567, 0.00000000, 0.00000000, -0.00000000, -1.48636791, -0.00000000, 0.00000000, 0.00000000, 0.39848849, 0.00000000, 0.00000000, -0.00000000, -0.05327242, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.72247567, 0.00000000, -0.00000000, -0.00000000, -1.48636791, 0.00000000, 0.00000000, 0.00000000, 0.39848849, 0.00000000, -0.00000000, -0.00000000, -0.05327242, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.57396619, -1.73804750, 0.00000000, 0.00000000, 0.00000000, 3.14278845, 0.00000000, 0.00000000, 0.00000000, -1.02022449, 0.00000000, 0.00000000, 0.00000000, 0.24801164, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.48636791, -0.00000000, -0.00000000, 0.00000000, 3.07332542, 0.00000000, 0.00000000, 0.00000000, -1.00385513, -0.00000000, -0.00000000, 0.00000000, 0.13660788, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.48636791, -0.00000000, 0.00000000, 0.00000000, 3.07332542, 0.00000000, 0.00000000, -0.00000000, -1.00385513, -0.00000000, 0.00000000, 0.00000000, 0.13660788, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.48636791, 0.00000000, 0.00000000, 0.00000000, 3.07332542, 0.00000000, -0.00000000, -0.00000000, -1.00385513, 0.00000000, 0.00000000, 0.00000000, 0.13660788, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.15510028, 0.48792289, 0.00000000, 0.00000000, 0.00000000, -1.02022449, 0.00000000, 0.00000000, 0.00000000, 2.46568518, 0.00000000, 0.00000000, 0.00000000, -0.61208681, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.39848849, 0.00000000, 0.00000000, 0.00000000, -1.00385513, -0.00000000, -0.00000000, 0.00000000, 2.42325692, 0.00000000, 0.00000000, 0.00000000, -0.40777949, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.39848849, 0.00000000, 0.00000000, -0.00000000, -1.00385513, -0.00000000, 0.00000000, 0.00000000, 2.42325692, 0.00000000, 0.00000000, -0.00000000, -0.40777949, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.39848849, 0.00000000, -0.00000000, -0.00000000, -1.00385513, 0.00000000, 0.00000000, 0.00000000, 2.42325692, 0.00000000, -0.00000000, -0.00000000, -0.40777949, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.03556139, -0.10970205, 0.00000000, 0.00000000, 0.00000000, 0.24801164, 0.00000000, 0.00000000, 0.00000000, -0.61208681, 0.00000000, 0.00000000, 0.00000000, 2.15198654, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.05327242, -0.00000000, -0.00000000, 0.00000000, 0.13660788, 0.00000000, 0.00000000, 0.00000000, -0.40777949, -0.00000000, -0.00000000, 0.00000000, 1.43983186, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.05327242, -0.00000000, 0.00000000, 0.00000000, 0.13660788, 0.00000000, 0.00000000, -0.00000000, -0.40777949, -0.00000000, 0.00000000, 0.00000000, 1.43983186, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.05327242, 0.00000000, 0.00000000, 0.00000000, 0.13660788, 0.00000000, -0.00000000, -0.00000000, -0.40777949, 0.00000000, 0.00000000, 0.00000000, 1.43983186, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.25512256, 0.00000000, 0.00000000, -1.12756128, 0.00000000, -1.12756128, -0.75850685, -0.00000000, -0.00000000, 0.37925342, -0.00000000, 0.37925342}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.76536768, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.27552055, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.76536768, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.27552055, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.12756128, 0.00000000, 0.00000000, 2.25512256, 0.00000000, -1.12756128, 0.37925342, -0.00000000, -0.00000000, -0.75850685, -0.00000000, 0.37925342}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.76536768, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.27552055, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.12756128, 0.00000000, 0.00000000, -1.12756128, 0.00000000, 2.25512256, 0.37925342, -0.00000000, -0.00000000, 0.37925342, -0.00000000, -0.75850685}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.75850685, -0.00000000, -0.00000000, 0.37925342, -0.00000000, 0.37925342, 2.25512256, 0.00000000, 0.00000000, -1.12756128, 0.00000000, -1.12756128}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.27552055, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.76536768, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.27552055, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.76536768, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.37925342, -0.00000000, -0.00000000, -0.75850685, -0.00000000, 0.37925342, -1.12756128, 0.00000000, 0.00000000, 2.25512256, 0.00000000, -1.12756128}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.27552055, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.76536768, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.37925342, -0.00000000, -0.00000000, 0.37925342, -0.00000000, -0.75850685, -1.12756128, 0.00000000, 0.00000000, -1.12756128, 0.00000000, 2.25512256}}; + atomic_den_t rho(atom_dm, aos); + return atomic_den_pt::wrap_results(rv, rho); + } + case(53): { + tensor_t atom_dm{ + {2.54028115, -1.35339678, 0.00000000, 0.00000000, 0.00000000, 0.58829132, 0.00000000, 0.00000000, 0.00000000, -0.16418248, 0.00000000, 0.00000000, 0.00000000, 0.03892265, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-1.35339678, 3.42748197, 0.00000000, 0.00000000, 0.00000000, -1.78237194, 0.00000000, 0.00000000, 0.00000000, 0.51714023, 0.00000000, 0.00000000, 0.00000000, -0.12034559, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 2.74510269, 0.00000000, 0.00000000, 0.00000000, -1.52302136, -0.00000000, -0.00000000, 0.00000000, 0.42651394, 0.00000000, 0.00000000, 0.00000000, -0.07747238, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 2.74510269, 0.00000000, 0.00000000, -0.00000000, -1.52302136, -0.00000000, 0.00000000, 0.00000000, 0.42651394, 0.00000000, 0.00000000, -0.00000000, -0.07747238, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.74510269, 0.00000000, -0.00000000, -0.00000000, -1.52302136, 0.00000000, 0.00000000, 0.00000000, 0.42651394, 0.00000000, -0.00000000, -0.00000000, -0.07747238, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.58829132, -1.78237194, 0.00000000, 0.00000000, 0.00000000, 3.20031879, 0.00000000, 0.00000000, 0.00000000, -1.07669248, 0.00000000, 0.00000000, 0.00000000, 0.27046051, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -1.52302136, -0.00000000, -0.00000000, 0.00000000, 3.13039883, 0.00000000, 0.00000000, 0.00000000, -1.06909986, -0.00000000, -0.00000000, 0.00000000, 0.19742893, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -1.52302136, -0.00000000, 0.00000000, 0.00000000, 3.13039883, 0.00000000, 0.00000000, -0.00000000, -1.06909986, -0.00000000, 0.00000000, 0.00000000, 0.19742893, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -1.52302136, 0.00000000, 0.00000000, 0.00000000, 3.13039883, 0.00000000, -0.00000000, -0.00000000, -1.06909986, 0.00000000, 0.00000000, 0.00000000, 0.19742893, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {-0.16418248, 0.51714023, 0.00000000, 0.00000000, 0.00000000, -1.07669248, 0.00000000, 0.00000000, 0.00000000, 2.51059444, 0.00000000, 0.00000000, 0.00000000, -0.65087061, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.42651394, 0.00000000, 0.00000000, 0.00000000, -1.06909986, -0.00000000, -0.00000000, 0.00000000, 2.49858631, 0.00000000, 0.00000000, 0.00000000, -0.55049885, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.42651394, 0.00000000, 0.00000000, -0.00000000, -1.06909986, -0.00000000, 0.00000000, 0.00000000, 2.49858631, 0.00000000, 0.00000000, -0.00000000, -0.55049885, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.42651394, 0.00000000, -0.00000000, -0.00000000, -1.06909986, 0.00000000, 0.00000000, 0.00000000, 2.49858631, 0.00000000, -0.00000000, -0.00000000, -0.55049885, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.03892265, -0.12034559, 0.00000000, 0.00000000, 0.00000000, 0.27046051, 0.00000000, 0.00000000, 0.00000000, -0.65087061, 0.00000000, 0.00000000, 0.00000000, 2.16879856, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.07747238, -0.00000000, -0.00000000, 0.00000000, 0.19742893, 0.00000000, 0.00000000, 0.00000000, -0.55049885, -0.00000000, -0.00000000, 0.00000000, 1.81338903, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.07747238, -0.00000000, 0.00000000, 0.00000000, 0.19742893, 0.00000000, 0.00000000, -0.00000000, -0.55049885, -0.00000000, 0.00000000, 0.00000000, 1.81338903, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.07747238, 0.00000000, 0.00000000, 0.00000000, 0.19742893, 0.00000000, -0.00000000, -0.00000000, -0.55049885, 0.00000000, 0.00000000, 0.00000000, 1.81338903, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 2.27375110, 0.00000000, 0.00000000, -1.13687555, 0.00000000, -1.13687555, -0.78894985, -0.00000000, -0.00000000, 0.39447492, -0.00000000, 0.39447492}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.82125330, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.36684955, -0.00000000, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.82125330, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.36684955, -0.00000000, -0.00000000, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.13687555, 0.00000000, 0.00000000, 2.27375110, 0.00000000, -1.13687555, 0.39447492, -0.00000000, -0.00000000, -0.78894985, -0.00000000, 0.39447492}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.82125330, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.36684955, -0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -1.13687555, 0.00000000, 0.00000000, -1.13687555, 0.00000000, 2.27375110, 0.39447492, -0.00000000, -0.00000000, 0.39447492, -0.00000000, -0.78894985}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.78894985, -0.00000000, -0.00000000, 0.39447492, -0.00000000, 0.39447492, 2.27375110, 0.00000000, 0.00000000, -1.13687555, 0.00000000, -1.13687555}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -2.36684955, -0.00000000, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 6.82125330, 0.00000000, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -2.36684955, -0.00000000, -0.00000000, -0.00000000, 0.00000000, 0.00000000, 6.82125330, 0.00000000, 0.00000000, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.39447492, -0.00000000, -0.00000000, -0.78894985, -0.00000000, 0.39447492, -1.13687555, 0.00000000, 0.00000000, 2.27375110, 0.00000000, -1.13687555}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.00000000, -0.00000000, -0.00000000, -0.00000000, -2.36684955, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 6.82125330, 0.00000000}, + {0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.39447492, -0.00000000, -0.00000000, 0.39447492, -0.00000000, -0.78894985, -1.13687555, 0.00000000, 0.00000000, -1.13687555, 0.00000000, 2.27375110}}; atomic_den_t rho(atom_dm, aos); return atomic_den_pt::wrap_results(rv, rho); } diff --git a/experimental/src/chemcache/electronic_configurations/electronic_configurations.cpp b/experimental/src/chemcache/electronic_configurations/electronic_configurations.cpp index 0bb99f83..2bc95184 100644 --- a/experimental/src/chemcache/electronic_configurations/electronic_configurations.cpp +++ b/experimental/src/chemcache/electronic_configurations/electronic_configurations.cpp @@ -15,10 +15,10 @@ */ /* - * This file is autogenerated by: generate_ptable_configs.py - * - * NOTE: Any modifications made in this file will be lost next time - * generate_ptable_configs.py is run. + * This file is autogenerated by: generate_elec_configs.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_elec_configs.py is run. */ #include "electronic_configurations.hpp" @@ -47,18 +47,486 @@ MODULE_RUN(elec_configs) { auto rv = results(); switch(Z) { + case(0): { + elec_config_t elec_config{0, 0, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } case(1): { elec_config_t elec_config{1, 0, 0, 0}; return elec_config_pt::wrap_results(rv, elec_config); } + case(2): { + elec_config_t elec_config{2, 0, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(3): { + elec_config_t elec_config{3, 0, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(4): { + elec_config_t elec_config{4, 0, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(5): { + elec_config_t elec_config{4, 1, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(6): { + elec_config_t elec_config{4, 2, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(7): { + elec_config_t elec_config{4, 3, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } case(8): { elec_config_t elec_config{4, 4, 0, 0}; return elec_config_pt::wrap_results(rv, elec_config); } + case(9): { + elec_config_t elec_config{4, 5, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(10): { + elec_config_t elec_config{4, 6, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(11): { + elec_config_t elec_config{5, 6, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(12): { + elec_config_t elec_config{6, 6, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(13): { + elec_config_t elec_config{6, 7, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(14): { + elec_config_t elec_config{6, 8, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(15): { + elec_config_t elec_config{6, 9, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(16): { + elec_config_t elec_config{6, 10, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(17): { + elec_config_t elec_config{6, 11, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(18): { + elec_config_t elec_config{6, 12, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(19): { + elec_config_t elec_config{7, 12, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(20): { + elec_config_t elec_config{8, 12, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(21): { + elec_config_t elec_config{8, 13, 0, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(22): { + elec_config_t elec_config{8, 12, 2, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(23): { + elec_config_t elec_config{8, 12, 3, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(24): { + elec_config_t elec_config{8, 12, 4, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(25): { + elec_config_t elec_config{6, 12, 7, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(26): { + elec_config_t elec_config{6, 12, 8, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(27): { + elec_config_t elec_config{6, 12, 9, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(28): { + elec_config_t elec_config{6, 12, 10, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(29): { + elec_config_t elec_config{7, 12, 10, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(30): { + elec_config_t elec_config{8, 12, 10, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(31): { + elec_config_t elec_config{8, 13, 10, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(32): { + elec_config_t elec_config{8, 14, 10, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(33): { + elec_config_t elec_config{8, 15, 10, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(34): { + elec_config_t elec_config{8, 16, 10, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(35): { + elec_config_t elec_config{8, 17, 10, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(36): { + elec_config_t elec_config{8, 18, 10, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(37): { + elec_config_t elec_config{9, 18, 10, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(38): { + elec_config_t elec_config{10, 18, 10, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(39): { + elec_config_t elec_config{10, 19, 10, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(40): { + elec_config_t elec_config{10, 18, 12, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(41): { + elec_config_t elec_config{10, 18, 13, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(42): { + elec_config_t elec_config{8, 18, 16, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(43): { + elec_config_t elec_config{8, 18, 17, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(44): { + elec_config_t elec_config{8, 18, 18, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(45): { + elec_config_t elec_config{8, 18, 19, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(46): { + elec_config_t elec_config{8, 18, 20, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(47): { + elec_config_t elec_config{9, 18, 20, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(48): { + elec_config_t elec_config{10, 18, 20, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(49): { + elec_config_t elec_config{10, 19, 20, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(50): { + elec_config_t elec_config{10, 20, 20, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(51): { + elec_config_t elec_config{10, 21, 20, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(52): { + elec_config_t elec_config{10, 22, 20, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(53): { + elec_config_t elec_config{10, 23, 20, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(54): { + elec_config_t elec_config{10, 24, 20, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(55): { + elec_config_t elec_config{11, 24, 20, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(56): { + elec_config_t elec_config{12, 24, 20, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(57): { + elec_config_t elec_config{12, 24, 21, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(58): { + elec_config_t elec_config{12, 24, 22, 0}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(59): { + elec_config_t elec_config{12, 24, 21, 2}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(60): { + elec_config_t elec_config{12, 24, 20, 4}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(61): { + elec_config_t elec_config{12, 24, 20, 5}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(62): { + elec_config_t elec_config{12, 24, 20, 6}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(63): { + elec_config_t elec_config{12, 24, 20, 7}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(64): { + elec_config_t elec_config{11, 24, 20, 9}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(65): { + elec_config_t elec_config{10, 24, 20, 11}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(66): { + elec_config_t elec_config{10, 24, 20, 12}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(67): { + elec_config_t elec_config{10, 24, 20, 13}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(68): { + elec_config_t elec_config{10, 24, 20, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(69): { + elec_config_t elec_config{11, 24, 20, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(70): { + elec_config_t elec_config{12, 24, 20, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(71): { + elec_config_t elec_config{12, 25, 20, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(72): { + elec_config_t elec_config{12, 24, 22, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(73): { + elec_config_t elec_config{12, 24, 23, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(74): { + elec_config_t elec_config{10, 24, 26, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(75): { + elec_config_t elec_config{10, 24, 27, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(76): { + elec_config_t elec_config{10, 24, 28, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(77): { + elec_config_t elec_config{10, 24, 29, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(78): { + elec_config_t elec_config{10, 24, 30, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(79): { + elec_config_t elec_config{11, 24, 30, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(80): { + elec_config_t elec_config{12, 24, 30, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(81): { + elec_config_t elec_config{12, 25, 30, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(82): { + elec_config_t elec_config{12, 26, 30, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(83): { + elec_config_t elec_config{12, 27, 30, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(84): { + elec_config_t elec_config{12, 28, 30, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(85): { + elec_config_t elec_config{12, 29, 30, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(86): { + elec_config_t elec_config{12, 30, 30, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(87): { + elec_config_t elec_config{13, 30, 30, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(88): { + elec_config_t elec_config{14, 30, 30, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(89): { + elec_config_t elec_config{14, 30, 31, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(90): { + elec_config_t elec_config{14, 30, 32, 14}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(91): { + elec_config_t elec_config{14, 30, 30, 17}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(92): { + elec_config_t elec_config{14, 30, 30, 18}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(93): { + elec_config_t elec_config{14, 30, 30, 19}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(94): { + elec_config_t elec_config{13, 30, 30, 21}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(95): { + elec_config_t elec_config{12, 30, 30, 23}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(96): { + elec_config_t elec_config{12, 30, 30, 24}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(97): { + elec_config_t elec_config{12, 30, 30, 25}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(98): { + elec_config_t elec_config{12, 30, 30, 26}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(99): { + elec_config_t elec_config{12, 30, 30, 27}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(100): { + elec_config_t elec_config{12, 30, 30, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(101): { + elec_config_t elec_config{13, 30, 30, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(102): { + elec_config_t elec_config{14, 30, 30, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(103): { + elec_config_t elec_config{14, 30, 31, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(104): { + elec_config_t elec_config{14, 30, 32, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(105): { + elec_config_t elec_config{14, 30, 33, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(106): { + elec_config_t elec_config{12, 30, 36, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(107): { + elec_config_t elec_config{12, 30, 37, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(108): { + elec_config_t elec_config{12, 30, 38, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(109): { + elec_config_t elec_config{12, 30, 39, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(110): { + elec_config_t elec_config{12, 30, 40, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(111): { + elec_config_t elec_config{13, 30, 40, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(112): { + elec_config_t elec_config{14, 30, 40, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(113): { + elec_config_t elec_config{14, 31, 40, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(114): { + elec_config_t elec_config{14, 32, 40, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(115): { + elec_config_t elec_config{14, 33, 40, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(116): { + elec_config_t elec_config{14, 34, 40, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(117): { + elec_config_t elec_config{14, 35, 40, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } + case(118): { + elec_config_t elec_config{14, 36, 40, 28}; + return elec_config_pt::wrap_results(rv, elec_config); + } default: { throw std::out_of_range("Atomic Density not available for Z"); } } } -} // namespace chemcache +} // namespace chemcache \ No newline at end of file diff --git a/src/chemcache/atoms/Z_from_sym.cpp b/src/chemcache/atoms/Z_from_sym.cpp index 9a0dd3b3..bd988b5c 100644 --- a/src/chemcache/atoms/Z_from_sym.cpp +++ b/src/chemcache/atoms/Z_from_sym.cpp @@ -32,7 +32,7 @@ using z_t = simde::type::atomic_number; static constexpr auto module_desc = R"( Atomic Number from Atomic Symbol ---------------------------------- +-------------------------------- This module returns atomic number associated with the atomic symbol. This module was autogenerated. @@ -47,10 +47,244 @@ MODULE_RUN(Z_from_sym) { const auto& [sym] = z_pt::unwrap_inputs(inputs); z_t Z; - if(sym == "H") { + if(sym == "Ez") { + Z = 0; + } else if(sym == "H") { Z = 1; + } else if(sym == "He") { + Z = 2; + } else if(sym == "Li") { + Z = 3; + } else if(sym == "Be") { + Z = 4; + } else if(sym == "B") { + Z = 5; + } else if(sym == "C") { + Z = 6; + } else if(sym == "N") { + Z = 7; } else if(sym == "O") { Z = 8; + } else if(sym == "F") { + Z = 9; + } else if(sym == "Ne") { + Z = 10; + } else if(sym == "Na") { + Z = 11; + } else if(sym == "Mg") { + Z = 12; + } else if(sym == "Al") { + Z = 13; + } else if(sym == "Si") { + Z = 14; + } else if(sym == "P") { + Z = 15; + } else if(sym == "S") { + Z = 16; + } else if(sym == "Cl") { + Z = 17; + } else if(sym == "Ar") { + Z = 18; + } else if(sym == "K") { + Z = 19; + } else if(sym == "Ca") { + Z = 20; + } else if(sym == "Sc") { + Z = 21; + } else if(sym == "Ti") { + Z = 22; + } else if(sym == "V") { + Z = 23; + } else if(sym == "Cr") { + Z = 24; + } else if(sym == "Mn") { + Z = 25; + } else if(sym == "Fe") { + Z = 26; + } else if(sym == "Co") { + Z = 27; + } else if(sym == "Ni") { + Z = 28; + } else if(sym == "Cu") { + Z = 29; + } else if(sym == "Zn") { + Z = 30; + } else if(sym == "Ga") { + Z = 31; + } else if(sym == "Ge") { + Z = 32; + } else if(sym == "As") { + Z = 33; + } else if(sym == "Se") { + Z = 34; + } else if(sym == "Br") { + Z = 35; + } else if(sym == "Kr") { + Z = 36; + } else if(sym == "Rb") { + Z = 37; + } else if(sym == "Sr") { + Z = 38; + } else if(sym == "Y") { + Z = 39; + } else if(sym == "Zr") { + Z = 40; + } else if(sym == "Nb") { + Z = 41; + } else if(sym == "Mo") { + Z = 42; + } else if(sym == "Tc") { + Z = 43; + } else if(sym == "Ru") { + Z = 44; + } else if(sym == "Rh") { + Z = 45; + } else if(sym == "Pd") { + Z = 46; + } else if(sym == "Ag") { + Z = 47; + } else if(sym == "Cd") { + Z = 48; + } else if(sym == "In") { + Z = 49; + } else if(sym == "Sn") { + Z = 50; + } else if(sym == "Sb") { + Z = 51; + } else if(sym == "Te") { + Z = 52; + } else if(sym == "I") { + Z = 53; + } else if(sym == "Xe") { + Z = 54; + } else if(sym == "Cs") { + Z = 55; + } else if(sym == "Ba") { + Z = 56; + } else if(sym == "La") { + Z = 57; + } else if(sym == "Ce") { + Z = 58; + } else if(sym == "Pr") { + Z = 59; + } else if(sym == "Nd") { + Z = 60; + } else if(sym == "Pm") { + Z = 61; + } else if(sym == "Sm") { + Z = 62; + } else if(sym == "Eu") { + Z = 63; + } else if(sym == "Gd") { + Z = 64; + } else if(sym == "Tb") { + Z = 65; + } else if(sym == "Dy") { + Z = 66; + } else if(sym == "Ho") { + Z = 67; + } else if(sym == "Er") { + Z = 68; + } else if(sym == "Tm") { + Z = 69; + } else if(sym == "Yb") { + Z = 70; + } else if(sym == "Lu") { + Z = 71; + } else if(sym == "Hf") { + Z = 72; + } else if(sym == "Ta") { + Z = 73; + } else if(sym == "W") { + Z = 74; + } else if(sym == "Re") { + Z = 75; + } else if(sym == "Os") { + Z = 76; + } else if(sym == "Ir") { + Z = 77; + } else if(sym == "Pt") { + Z = 78; + } else if(sym == "Au") { + Z = 79; + } else if(sym == "Hg") { + Z = 80; + } else if(sym == "Tl") { + Z = 81; + } else if(sym == "Pb") { + Z = 82; + } else if(sym == "Bi") { + Z = 83; + } else if(sym == "Po") { + Z = 84; + } else if(sym == "At") { + Z = 85; + } else if(sym == "Rn") { + Z = 86; + } else if(sym == "Fr") { + Z = 87; + } else if(sym == "Ra") { + Z = 88; + } else if(sym == "Ac") { + Z = 89; + } else if(sym == "Th") { + Z = 90; + } else if(sym == "Pa") { + Z = 91; + } else if(sym == "U") { + Z = 92; + } else if(sym == "Np") { + Z = 93; + } else if(sym == "Pu") { + Z = 94; + } else if(sym == "Am") { + Z = 95; + } else if(sym == "Cm") { + Z = 96; + } else if(sym == "Bk") { + Z = 97; + } else if(sym == "Cf") { + Z = 98; + } else if(sym == "Es") { + Z = 99; + } else if(sym == "Fm") { + Z = 100; + } else if(sym == "Md") { + Z = 101; + } else if(sym == "No") { + Z = 102; + } else if(sym == "Lr") { + Z = 103; + } else if(sym == "Rf") { + Z = 104; + } else if(sym == "Db") { + Z = 105; + } else if(sym == "Sg") { + Z = 106; + } else if(sym == "Bh") { + Z = 107; + } else if(sym == "Hs") { + Z = 108; + } else if(sym == "Mt") { + Z = 109; + } else if(sym == "Ds") { + Z = 110; + } else if(sym == "Rg") { + Z = 111; + } else if(sym == "Cn") { + Z = 112; + } else if(sym == "Nh") { + Z = 113; + } else if(sym == "Fl") { + Z = 114; + } else if(sym == "Mc") { + Z = 115; + } else if(sym == "Lv") { + Z = 116; + } else if(sym == "Ts") { + Z = 117; + } else if(sym == "Og") { + Z = 118; } else { throw std::out_of_range("Z not available for Symbol"); } @@ -59,4 +293,4 @@ MODULE_RUN(Z_from_sym) { return z_pt::wrap_results(rv, Z); } -} // namespace chemcache \ No newline at end of file +} // namespace chemcache diff --git a/src/chemcache/atoms/atoms_average.cpp b/src/chemcache/atoms/atoms_average.cpp index 0e9d4c70..7505a7f4 100644 --- a/src/chemcache/atoms/atoms_average.cpp +++ b/src/chemcache/atoms/atoms_average.cpp @@ -48,14 +48,482 @@ MODULE_RUN(atoms_average) { auto rv = results(); switch(Z) { + case(0): { + atom_t atom{"Ez", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } case(1): { atom_t atom{"H", Z, 1837.4260218693814, 0.0, 0.0, 0.0}; return atom_pt::wrap_results(rv, atom); } + case(2): { + atom_t atom{"He", Z, 7296.297100609073, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(3): { + atom_t atom{"Li", Z, 12700.97552754276, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(4): { + atom_t atom{"Be", Z, 16428.204808444127, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(5): { + atom_t atom{"B", Z, 19711.80464543719, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(6): { + atom_t atom{"C", Z, 21893.984452257635, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(7): { + atom_t atom{"N", Z, 25532.934707260847, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } case(8): { atom_t atom{"O", Z, 29165.122045980286, 0.0, 0.0, 0.0}; return atom_pt::wrap_results(rv, atom); } + case(9): { + atom_t atom{"F", Z, 34631.97038186638, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(10): { + atom_t atom{"Ne", Z, 36785.3427848087, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(11): { + atom_t atom{"Na", Z, 41907.785720722546, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(12): { + atom_t atom{"Mg", Z, 44306.21610113965, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(13): { + atom_t atom{"Al", Z, 49184.335871396164, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(14): { + atom_t atom{"Si", Z, 51195.823134702325, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(15): { + atom_t atom{"P", Z, 56461.71412020552, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(16): { + atom_t atom{"S", Z, 58455.476530961954, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(17): { + atom_t atom{"Cl", Z, 64624.13116823568, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(18): { + atom_t atom{"Ar", Z, 72820.74924639802, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(19): { + atom_t atom{"K", Z, 71271.84089968068, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(20): { + atom_t atom{"Ca", Z, 73057.72474960299, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(21): { + atom_t atom{"Sc", Z, 81949.60707950682, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(22): { + atom_t atom{"Ti", Z, 87256.20316855246, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(23): { + atom_t atom{"V", Z, 92860.67381934977, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(24): { + atom_t atom{"Cr", Z, 94783.09201688785, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(25): { + atom_t atom{"Mn", Z, 100145.9278615095, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(26): { + atom_t atom{"Fe", Z, 101799.20751139225, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(27): { + atom_t atom{"Co", Z, 107428.64079711946, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(28): { + atom_t atom{"Ni", Z, 106991.52307546153, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(29): { + atom_t atom{"Cu", Z, 115837.27174355683, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(30): { + atom_t atom{"Zn", Z, 119180.44922723295, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(31): { + atom_t atom{"Ga", Z, 127097.25392276482, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(32): { + atom_t atom{"Ge", Z, 132396.39075212495, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(33): { + atom_t atom{"As", Z, 136573.71289264012, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(34): { + atom_t atom{"Se", Z, 143955.32664306843, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(35): { + atom_t atom{"Br", Z, 145656.08160068557, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(36): { + atom_t atom{"Kr", Z, 152754.40936591724, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(37): { + atom_t atom{"Rb", Z, 155798.26856016062, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(38): { + atom_t atom{"Sr", Z, 159721.48916014304, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(39): { + atom_t atom{"Y", Z, 162065.43209122817, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(40): { + atom_t atom{"Zr", Z, 166291.17926437902, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(41): { + atom_t atom{"Nb", Z, 169357.95216689384, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(42): { + atom_t atom{"Mo", Z, 174906.15025012242, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(43): { + atom_t atom{"Tc", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(44): { + atom_t atom{"Ru", Z, 184239.33929942542, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(45): { + atom_t atom{"Rh", Z, 187585.25111583088, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(46): { + atom_t atom{"Pd", Z, 193991.79270055264, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(47): { + atom_t atom{"Ag", Z, 196631.6998062559, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(48): { + atom_t atom{"Cd", Z, 204918.1862867875, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(49): { + atom_t atom{"In", Z, 209300.41020759306, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(50): { + atom_t atom{"Sn", Z, 216395.0921958523, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(51): { + atom_t atom{"Sb", Z, 221954.90207873794, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(52): { + atom_t atom{"Te", Z, 232600.5708380992, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(53): { + atom_t atom{"I", Z, 231332.6972092981, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(54): { + atom_t atom{"Xe", Z, 239332.49801760627, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(55): { + atom_t atom{"Cs", Z, 242271.81813002797, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(56): { + atom_t atom{"Ba", Z, 250331.80714328878, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(57): { + atom_t atom{"La", Z, 253209.1819320883, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(58): { + atom_t atom{"Ce", Z, 255415.84313127832, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(59): { + atom_t atom{"Pr", Z, 256858.95103025704, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(60): { + atom_t atom{"Nd", Z, 262937.0810253065, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(61): { + atom_t atom{"Pm", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(62): { + atom_t atom{"Sm", Z, 274089.5127838292, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(63): { + atom_t atom{"Eu", Z, 277013.4259156811, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(64): { + atom_t atom{"Gd", Z, 286649.214453692, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(65): { + atom_t atom{"Tb", Z, 289703.1906790338, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(66): { + atom_t atom{"Dy", Z, 296219.3790062, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(67): { + atom_t atom{"Ho", Z, 300649.599580847, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(68): { + atom_t atom{"Er", Z, 304894.5053119877, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(69): { + atom_t atom{"Tm", Z, 307948.24456182634, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(70): { + atom_t atom{"Yb", Z, 315441.7380930946, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(71): { + atom_t atom{"Lu", Z, 318944.9651858584, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(72): { + atom_t atom{"Hf", Z, 325367.3659004101, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(73): { + atom_t atom{"Ta", Z, 329847.80705285165, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(74): { + atom_t atom{"W", Z, 335119.8193015373, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(75): { + atom_t atom{"Re", Z, 339434.5963483537, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(76): { + atom_t atom{"Os", Z, 346768.07672830415, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(77): { + atom_t atom{"Ir", Z, 350390.1561503677, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(78): { + atom_t atom{"Pt", Z, 355616.37744028016, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(79): { + atom_t atom{"Au", Z, 359048.0907948421, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(80): { + atom_t atom{"Hg", Z, 365656.8472222257, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(81): { + atom_t atom{"Tl", Z, 372568.3289176226, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(82): { + atom_t atom{"Pb", Z, 377702.4943389824, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(83): { + atom_t atom{"Bi", Z, 380947.9649997987, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(84): { + atom_t atom{"Po", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(85): { + atom_t atom{"At", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(86): { + atom_t atom{"Rn", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(87): { + atom_t atom{"Fr", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(88): { + atom_t atom{"Ra", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(89): { + atom_t atom{"Ac", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(90): { + atom_t atom{"Th", Z, 422978.85169247346, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(91): { + atom_t atom{"Pa", Z, 421152.64554923656, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(92): { + atom_t atom{"U", Z, 433900.1594198318, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(93): { + atom_t atom{"Np", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(94): { + atom_t atom{"Pu", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(95): { + atom_t atom{"Am", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(96): { + atom_t atom{"Cm", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(97): { + atom_t atom{"Bk", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(98): { + atom_t atom{"Cf", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(99): { + atom_t atom{"Es", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(100): { + atom_t atom{"Fm", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(101): { + atom_t atom{"Md", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(102): { + atom_t atom{"No", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(103): { + atom_t atom{"Lr", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(104): { + atom_t atom{"Rf", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(105): { + atom_t atom{"Db", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(106): { + atom_t atom{"Sg", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(107): { + atom_t atom{"Bh", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(108): { + atom_t atom{"Hs", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(109): { + atom_t atom{"Mt", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(110): { + atom_t atom{"Ds", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(111): { + atom_t atom{"Rg", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(112): { + atom_t atom{"Cn", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(113): { + atom_t atom{"Nh", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(114): { + atom_t atom{"Fl", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(115): { + atom_t atom{"Mc", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(116): { + atom_t atom{"Lv", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(117): { + atom_t atom{"Ts", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } + case(118): { + atom_t atom{"Og", Z, 0.0, 0.0, 0.0, 0.0}; + return atom_pt::wrap_results(rv, atom); + } default: { throw std::out_of_range("Atom not available for Z"); } diff --git a/src/chemcache/atoms/atoms_isotope.cpp b/src/chemcache/atoms/atoms_isotope.cpp index 0344c9ae..3b45d9ba 100644 --- a/src/chemcache/atoms/atoms_isotope.cpp +++ b/src/chemcache/atoms/atoms_isotope.cpp @@ -60,6 +60,46 @@ MODULE_RUN(atoms_isotope) { } else { throw std::out_of_range(message2); } + } else if(Z == 2) { + if(N == 3) { + atom = atom_t{"He", Z, 5497.885121445487, 0.0, 0.0, 0.0}; + } else if(N == 4) { + atom = atom_t{"He", Z, 7296.299386693523, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 3) { + if(N == 6) { + atom = atom_t{"Li", Z, 10964.898253742283, 0.0, 0.0, 0.0}; + } else if(N == 7) { + atom = atom_t{"Li", Z, 12789.391889859466, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 4) { + if(N == 9) { + atom = atom_t{"Be", Z, 16428.204808444127, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 5) { + if(N == 10) { + atom = atom_t{"B", Z, 18252.467570265868, 0.0, 0.0, 0.0}; + } else if(N == 11) { + atom = atom_t{"B", Z, 20068.735325476016, 0.0, 0.0, 0.0}; + } else if(N == 13) { + atom = atom_t{"B", Z, 23703.665810590574, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 7) { + if(N == 14) { + atom = atom_t{"N", Z, 25526.04237318611, 0.0, 0.0, 0.0}; + } else if(N == 15) { + atom = atom_t{"N", Z, 27343.52580361326, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } } else if(Z == 8) { if(N == 16) { atom = atom_t{"O", Z, 29156.94569842209, 0.0, 0.0, 0.0}; @@ -70,6 +110,870 @@ MODULE_RUN(atoms_isotope) { } else { throw std::out_of_range(message2); } + } else if(Z == 9) { + if(N == 19) { + atom = atom_t{"F", Z, 34631.97038186638, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 10) { + if(N == 20) { + atom = atom_t{"Ne", Z, 36443.989015004314, 0.0, 0.0, 0.0}; + } else if(N == 21) { + atom = atom_t{"Ne", Z, 38269.44143030991, 0.0, 0.0, 0.0}; + } else if(N == 22) { + atom = atom_t{"Ne", Z, 40087.8426942043, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 11) { + if(N == 23) { + atom = atom_t{"Na", Z, 41907.785720722546, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 12) { + if(N == 24) { + atom = atom_t{"Mg", Z, 43722.056355764995, 0.0, 0.0, 0.0}; + } else if(N == 25) { + atom = atom_t{"Mg", Z, 45546.39458517006, 0.0, 0.0, 0.0}; + } else if(N == 26) { + atom = atom_t{"Mg", Z, 47363.36962111286, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 13) { + if(N == 27) { + atom = atom_t{"Al", Z, 49184.335871396164, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 14) { + if(N == 28) { + atom = atom_t{"Si", Z, 50998.81725969095, 0.0, 0.0, 0.0}; + } else if(N == 29) { + atom = atom_t{"Si", Z, 52820.91849503242, 0.0, 0.0, 0.0}; + } else if(N == 30) { + atom = atom_t{"Si", Z, 54638.84023899607, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 15) { + if(N == 31) { + atom = atom_t{"P", Z, 56461.71412020552, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 16) { + if(N == 32) { + atom = atom_t{"S", Z, 58281.520422795744, 0.0, 0.0, 0.0}; + } else if(N == 33) { + atom = atom_t{"S", Z, 60103.292819991635, 0.0, 0.0, 0.0}; + } else if(N == 34) { + atom = atom_t{"S", Z, 61919.63365480119, 0.0, 0.0, 0.0}; + } else if(N == 36) { + atom = atom_t{"S", Z, 65563.97783683505, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 17) { + if(N == 35) { + atom = atom_t{"Cl", Z, 63744.31896217403, 0.0, 0.0, 0.0}; + } else if(N == 37) { + atom = atom_t{"Cl", Z, 67384.71823123492, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 18) { + if(N == 36) { + atom = atom_t{"Ar", Z, 65564.8238393815, 0.0, 0.0, 0.0}; + } else if(N == 38) { + atom = atom_t{"Ar", Z, 69201.8270671926, 0.0, 0.0, 0.0}; + } else if(N == 40) { + atom = atom_t{"Ar", Z, 72846.96807024154, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 19) { + if(N == 39) { + atom = atom_t{"K", Z, 71026.49193998551, 0.0, 0.0, 0.0}; + } else if(N == 40) { + atom = atom_t{"K", Z, 72849.91218097782, 0.0, 0.0, 0.0}; + } else if(N == 41) { + atom = atom_t{"K", Z, 74668.83963986262, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 20) { + if(N == 40) { + atom = atom_t{"Ca", Z, 72847.3468300112, 0.0, 0.0, 0.0}; + } else if(N == 42) { + atom = atom_t{"Ca", Z, 76485.8816487284, 0.0, 0.0, 0.0}; + } else if(N == 43) { + atom = atom_t{"Ca", Z, 78309.03992241636, 0.0, 0.0, 0.0}; + } else if(N == 44) { + atom = atom_t{"Ca", Z, 80125.94204281972, 0.0, 0.0, 0.0}; + } else if(N == 46) { + atom = atom_t{"Ca", Z, 83768.45239903645, 0.0, 0.0, 0.0}; + } else if(N == 48) { + atom = atom_t{"Ca", Z, 87412.10169597936, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 21) { + if(N == 45) { + atom = atom_t{"Sc", Z, 81949.60707950682, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 22) { + if(N == 46) { + atom = atom_t{"Ti", Z, 83766.5164914641, 0.0, 0.0, 0.0}; + } else if(N == 47) { + atom = atom_t{"Ti", Z, 85587.82088756163, 0.0, 0.0, 0.0}; + } else if(N == 48) { + atom = atom_t{"Ti", Z, 87403.75140840182, 0.0, 0.0, 0.0}; + } else if(N == 49) { + atom = atom_t{"Ti", Z, 89226.50135506886, 0.0, 0.0, 0.0}; + } else if(N == 50) { + atom = atom_t{"Ti", Z, 91043.77716761189, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 23) { + if(N == 50) { + atom = atom_t{"V", Z, 91048.09559043567, 0.0, 0.0, 0.0}; + } else if(N == 51) { + atom = atom_t{"V", Z, 92865.15265636034, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 24) { + if(N == 50) { + atom = atom_t{"Cr", Z, 91046.06489266205, 0.0, 0.0, 0.0}; + } else if(N == 52) { + atom = atom_t{"Cr", Z, 94681.7503543865, 0.0, 0.0, 0.0}; + } else if(N == 53) { + atom = atom_t{"Cr", Z, 96504.89769074354, 0.0, 0.0, 0.0}; + } else if(N == 54) { + atom = atom_t{"Cr", Z, 98324.56148720346, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 25) { + if(N == 55) { + atom = atom_t{"Mn", Z, 100145.9278615095, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 26) { + if(N == 54) { + atom = atom_t{"Fe", Z, 98325.89219579838, 0.0, 0.0, 0.0}; + } else if(N == 56) { + atom = atom_t{"Fe", Z, 101963.1508102864, 0.0, 0.0, 0.0}; + } else if(N == 57) { + atom = atom_t{"Fe", Z, 103786.8723565166, 0.0, 0.0, 0.0}; + } else if(N == 58) { + atom = atom_t{"Fe", Z, 105605.89814200635, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 27) { + if(N == 59) { + atom = atom_t{"Co", Z, 107428.64079711946, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 28) { + if(N == 58) { + atom = atom_t{"Ni", Z, 105609.6678753958, 0.0, 0.0, 0.0}; + } else if(N == 60) { + atom = atom_t{"Ni", Z, 109247.1397678367, 0.0, 0.0, 0.0}; + } else if(N == 61) { + atom = atom_t{"Ni", Z, 111070.52043391998, 0.0, 0.0, 0.0}; + } else if(N == 62) { + atom = atom_t{"Ni", Z, 112888.46706942591, 0.0, 0.0, 0.0}; + } else if(N == 64) { + atom = atom_t{"Ni", Z, 116533.55498996214, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 29) { + if(N == 63) { + atom = atom_t{"Cu", Z, 114713.63963489111, 0.0, 0.0, 0.0}; + } else if(N == 65) { + atom = atom_t{"Cu", Z, 118356.12082489209, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 30) { + if(N == 64) { + atom = atom_t{"Zn", Z, 116535.69688393341, 0.0, 0.0, 0.0}; + } else if(N == 66) { + atom = atom_t{"Zn", Z, 120175.80831890233, 0.0, 0.0, 0.0}; + } else if(N == 67) { + atom = atom_t{"Zn", Z, 122000.69104509821, 0.0, 0.0, 0.0}; + } else if(N == 68) { + atom = atom_t{"Zn", Z, 123819.41787687625, 0.0, 0.0, 0.0}; + } else if(N == 70) { + atom = atom_t{"Zn", Z, 127466.06072129119, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 31) { + if(N == 69) { + atom = atom_t{"Ga", Z, 125643.63524877468, 0.0, 0.0, 0.0}; + } else if(N == 71) { + atom = atom_t{"Ga", Z, 129287.8244852872, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 32) { + if(N == 70) { + atom = atom_t{"Ge", Z, 127464.10840772248, 0.0, 0.0, 0.0}; + } else if(N == 72) { + atom = atom_t{"Ge", Z, 131105.9238788483, 0.0, 0.0, 0.0}; + } else if(N == 73) { + atom = atom_t{"Ge", Z, 132931.33378439437, 0.0, 0.0, 0.0}; + } else if(N == 74) { + atom = atom_t{"Ge", Z, 134750.06382445616, 0.0, 0.0, 0.0}; + } else if(N == 76) { + atom = atom_t{"Ge", Z, 138396.25083737622, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 33) { + if(N == 75) { + atom = atom_t{"As", Z, 136573.71289264012, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 34) { + if(N == 74) { + atom = atom_t{"Se", Z, 134752.4301889156, 0.0, 0.0, 0.0}; + } else if(N == 76) { + atom = atom_t{"Se", Z, 138392.26053447995, 0.0, 0.0, 0.0}; + } else if(N == 77) { + atom = atom_t{"Se", Z, 140216.42595405653, 0.0, 0.0, 0.0}; + } else if(N == 78) { + atom = atom_t{"Se", Z, 142034.56545116432, 0.0, 0.0, 0.0}; + } else if(N == 80) { + atom = atom_t{"Se", Z, 145678.90781030967, 0.0, 0.0, 0.0}; + } else if(N == 82) { + atom = atom_t{"Se", Z, 149325.00925684423, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 35) { + if(N == 79) { + atom = atom_t{"Br", Z, 143859.3296896086, 0.0, 0.0, 0.0}; + } else if(N == 81) { + atom = atom_t{"Br", Z, 147501.37338637287, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 36) { + if(N == 78) { + atom = atom_t{"Kr", Z, 142040.1361983781, 0.0, 0.0, 0.0}; + } else if(N == 80) { + atom = atom_t{"Kr", Z, 145678.64531436766, 0.0, 0.0, 0.0}; + } else if(N == 82) { + atom = atom_t{"Kr", Z, 149319.14502458414, 0.0, 0.0, 0.0}; + } else if(N == 83) { + atom = atom_t{"Kr", Z, 151143.20745096123, 0.0, 0.0, 0.0}; + } else if(N == 84) { + atom = atom_t{"Kr", Z, 152961.30307114313, 0.0, 0.0, 0.0}; + } else if(N == 86) { + atom = atom_t{"Kr", Z, 156605.46295915105, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 37) { + if(N == 85) { + atom = atom_t{"Rb", Z, 154784.723859002, 0.0, 0.0, 0.0}; + } else if(N == 87) { + atom = atom_t{"Rb", Z, 158425.74453251893, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 38) { + if(N == 84) { + atom = atom_t{"Sr", Z, 152964.80533210502, 0.0, 0.0, 0.0}; + } else if(N == 86) { + atom = atom_t{"Sr", Z, 156603.00273416343, 0.0, 0.0, 0.0}; + } else if(N == 87) { + atom = atom_t{"Sr", Z, 158425.19305406522, 0.0, 0.0, 0.0}; + } else if(N == 88) { + atom = atom_t{"Sr", Z, 160242.1298093498, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 39) { + if(N == 89) { + atom = atom_t{"Y", Z, 162065.43209122817, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 40) { + if(N == 90) { + atom = atom_t{"Zr", Z, 163886.24248454592, 0.0, 0.0, 0.0}; + } else if(N == 91) { + atom = atom_t{"Zr", Z, 165710.84448591495, 0.0, 0.0, 0.0}; + } else if(N == 92) { + atom = atom_t{"Zr", Z, 167532.62101013036, 0.0, 0.0, 0.0}; + } else if(N == 94) { + atom = atom_t{"Zr", Z, 171180.7312797767, 0.0, 0.0, 0.0}; + } else if(N == 96) { + atom = atom_t{"Zr", Z, 174830.08111359362, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 41) { + if(N == 93) { + atom = atom_t{"Nb", Z, 169357.95216689384, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 42) { + if(N == 92) { + atom = atom_t{"Mo", Z, 167535.8621058588, 0.0, 0.0, 0.0}; + } else if(N == 94) { + atom = atom_t{"Mo", Z, 171178.49824138108, 0.0, 0.0, 0.0}; + } else if(N == 95) { + atom = atom_t{"Mo", Z, 173002.7611854917, 0.0, 0.0, 0.0}; + } else if(N == 96) { + atom = atom_t{"Mo", Z, 174823.52965237424, 0.0, 0.0, 0.0}; + } else if(N == 97) { + atom = atom_t{"Mo", Z, 176648.86445491473, 0.0, 0.0, 0.0}; + } else if(N == 98) { + atom = atom_t{"Mo", Z, 178470.63551046466, 0.0, 0.0, 0.0}; + } else if(N == 100) { + atom = atom_t{"Mo", Z, 182120.18039334964, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 43) { + if(N == 98) { + atom = atom_t{"Tc", Z, 178473.92582418225, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 44) { + if(N == 96) { + atom = atom_t{"Ru", Z, 174828.841549423, 0.0, 0.0, 0.0}; + } else if(N == 98) { + atom = atom_t{"Ru", Z, 178470.42587828875, 0.0, 0.0, 0.0}; + } else if(N == 99) { + atom = atom_t{"Ru", Z, 180294.48830466587, 0.0, 0.0, 0.0}; + } else if(N == 100) { + atom = atom_t{"Ru", Z, 182114.2414226616, 0.0, 0.0, 0.0}; + } else if(N == 101) { + atom = atom_t{"Ru", Z, 183939.61450586029, 0.0, 0.0, 0.0}; + } else if(N == 102) { + atom = atom_t{"Ru", Z, 185760.2553705488, 0.0, 0.0, 0.0}; + } else if(N == 104) { + atom = atom_t{"Ru", Z, 189408.01199982883, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 45) { + if(N == 103) { + atom = atom_t{"Rh", Z, 187585.25111583088, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 46) { + if(N == 102) { + atom = atom_t{"Pd", Z, 185762.5449184875, 0.0, 0.0, 0.0}; + } else if(N == 104) { + atom = atom_t{"Pd", Z, 189405.46177883664, 0.0, 0.0, 0.0}; + } else if(N == 105) { + atom = atom_t{"Pd", Z, 191230.26247505067, 0.0, 0.0, 0.0}; + } else if(N == 106) { + atom = atom_t{"Pd", Z, 193050.23433966475, 0.0, 0.0, 0.0}; + } else if(N == 108) { + atom = atom_t{"Pd", Z, 196696.76234210507, 0.0, 0.0, 0.0}; + } else if(N == 110) { + atom = atom_t{"Pd", Z, 200344.87261175137, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 47) { + if(N == 107) { + atom = atom_t{"Ag", Z, 194876.05767631953, 0.0, 0.0, 0.0}; + } else if(N == 109) { + atom = atom_t{"Ag", Z, 198521.22398106064, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 48) { + if(N == 106) { + atom = atom_t{"Cd", Z, 193055.6665473536, 0.0, 0.0, 0.0}; + } else if(N == 108) { + atom = atom_t{"Cd", Z, 196697.29280265456, 0.0, 0.0, 0.0}; + } else if(N == 110) { + atom = atom_t{"Cd", Z, 200340.9260581788, 0.0, 0.0, 0.0}; + } else if(N == 111) { + atom = atom_t{"Cd", Z, 202165.95826123055, 0.0, 0.0, 0.0}; + } else if(N == 112) { + atom = atom_t{"Cd", Z, 203986.25824577216, 0.0, 0.0, 0.0}; + } else if(N == 113) { + atom = atom_t{"Cd", Z, 205812.14538352395, 0.0, 0.0, 0.0}; + } else if(N == 114) { + atom = atom_t{"Cd", Z, 207633.13259702484, 0.0, 0.0, 0.0}; + } else if(N == 116) { + atom = atom_t{"Cd", Z, 211281.45796751254, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 49) { + if(N == 113) { + atom = atom_t{"In", Z, 205811.5146641077, 0.0, 0.0, 0.0}; + } else if(N == 115) { + atom = atom_t{"In", Z, 209456.95764686327, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 50) { + if(N == 112) { + atom = atom_t{"Sn", Z, 203990.0152189422, 0.0, 0.0, 0.0}; + } else if(N == 114) { + atom = atom_t{"Sn", Z, 207632.0716759259, 0.0, 0.0, 0.0}; + } else if(N == 115) { + atom = atom_t{"Sn", Z, 209455.98407858057, 0.0, 0.0, 0.0}; + } else if(N == 116) { + atom = atom_t{"Sn", Z, 211275.95284428424, 0.0, 0.0, 0.0}; + } else if(N == 117) { + atom = atom_t{"Sn", Z, 213101.048848433, 0.0, 0.0, 0.0}; + } else if(N == 118) { + atom = atom_t{"Sn", Z, 214921.48190383412, 0.0, 0.0, 0.0}; + } else if(N == 119) { + atom = atom_t{"Sn", Z, 216747.4765920066, 0.0, 0.0, 0.0}; + } else if(N == 120) { + atom = atom_t{"Sn", Z, 218568.3434948674, 0.0, 0.0, 0.0}; + } else if(N == 122) { + atom = atom_t{"Sn", Z, 222216.3772031973, 0.0, 0.0, 0.0}; + } else if(N == 124) { + atom = atom_t{"Sn", Z, 225865.50282173045, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 51) { + if(N == 121) { + atom = atom_t{"Sb", Z, 220394.1631857452, 0.0, 0.0, 0.0}; + } else if(N == 123) { + atom = atom_t{"Sb", Z, 224040.6693135237, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 52) { + if(N == 120) { + atom = atom_t{"Te", Z, 218571.73042167476, 0.0, 0.0, 0.0}; + } else if(N == 122) { + atom = atom_t{"Te", Z, 222215.64804780285, 0.0, 0.0, 0.0}; + } else if(N == 123) { + atom = atom_t{"Te", Z, 224040.77868683284, 0.0, 0.0, 0.0}; + } else if(N == 124) { + atom = atom_t{"Te", Z, 225861.02398471988, 0.0, 0.0, 0.0}; + } else if(N == 125) { + atom = atom_t{"Te", Z, 227686.84732137466, 0.0, 0.0, 0.0}; + } else if(N == 126) { + atom = atom_t{"Te", Z, 229507.6941724621, 0.0, 0.0, 0.0}; + } else if(N == 128) { + atom = atom_t{"Te", Z, 233155.5692894937, 0.0, 0.0, 0.0}; + } else if(N == 130) { + atom = atom_t{"Te", Z, 236804.5577356683, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 53) { + if(N == 127) { + atom = atom_t{"I", Z, 231332.6972092981, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 54) { + if(N == 124) { + atom = atom_t{"Xe", Z, 225866.6202523725, 0.0, 0.0, 0.0}; + } else if(N == 126) { + atom = atom_t{"Xe", Z, 229509.49883206346, 0.0, 0.0, 0.0}; + } else if(N == 128) { + atom = atom_t{"Xe", Z, 233153.87400320155, 0.0, 0.0, 0.0}; + } else if(N == 129) { + atom = atom_t{"Xe", Z, 234979.0408447969, 0.0, 0.0, 0.0}; + } else if(N == 130) { + atom = atom_t{"Xe", Z, 236799.61160119422, 0.0, 0.0, 0.0}; + } else if(N == 131) { + atom = atom_t{"Xe", Z, 238625.37040759658, 0.0, 0.0, 0.0}; + } else if(N == 132) { + atom = atom_t{"Xe", Z, 240446.5655944449, 0.0, 0.0, 0.0}; + } else if(N == 134) { + atom = atom_t{"Xe", Z, 244094.6027844918, 0.0, 0.0, 0.0}; + } else if(N == 136) { + atom = atom_t{"Xe", Z, 247743.69646601865, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 55) { + if(N == 133) { + atom = atom_t{"Cs", Z, 242271.81813002797, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 56) { + if(N == 130) { + atom = atom_t{"Ba", Z, 236804.73501157353, 0.0, 0.0, 0.0}; + } else if(N == 132) { + atom = atom_t{"Ba", Z, 240448.2169673534, 0.0, 0.0, 0.0}; + } else if(N == 134) { + atom = atom_t{"Ba", Z, 244092.98588240455, 0.0, 0.0, 0.0}; + } else if(N == 135) { + atom = atom_t{"Ba", Z, 245918.02537701026, 0.0, 0.0, 0.0}; + } else if(N == 136) { + atom = atom_t{"Ba", Z, 247738.88681120562, 0.0, 0.0, 0.0}; + } else if(N == 137) { + atom = atom_t{"Ba", Z, 249564.05573089383, 0.0, 0.0, 0.0}; + } else if(N == 138) { + atom = atom_t{"Ba", Z, 251385.88694176386, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 57) { + if(N == 138) { + atom = atom_t{"La", Z, 251389.30121189848, 0.0, 0.0, 0.0}; + } else if(N == 139) { + atom = atom_t{"La", Z, 253210.80430284102, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 58) { + if(N == 136) { + atom = atom_t{"Ce", Z, 247743.54064551086, 0.0, 0.0, 0.0}; + } else if(N == 138) { + atom = atom_t{"Ce", Z, 251387.24134790912, 0.0, 0.0, 0.0}; + } else if(N == 140) { + atom = atom_t{"Ce", Z, 255032.0157316257, 0.0, 0.0, 0.0}; + } else if(N == 142) { + atom = atom_t{"Ce", Z, 258684.73790914207, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 59) { + if(N == 141) { + atom = atom_t{"Pr", Z, 256858.95103025704, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 60) { + if(N == 142) { + atom = atom_t{"Nd", Z, 258681.96711864305, 0.0, 0.0, 0.0}; + } else if(N == 143) { + atom = atom_t{"Nd", Z, 260508.6654417712, 0.0, 0.0, 0.0}; + } else if(N == 144) { + atom = atom_t{"Nd", Z, 262332.04610785446, 0.0, 0.0, 0.0}; + } else if(N == 145) { + atom = atom_t{"Nd", Z, 264159.4735863771, 0.0, 0.0, 0.0}; + } else if(N == 146) { + atom = atom_t{"Nd", Z, 265983.3464323516, 0.0, 0.0, 0.0}; + } else if(N == 148) { + atom = atom_t{"Nd", Z, 269636.01392321347, 0.0, 0.0, 0.0}; + } else if(N == 150) { + atom = atom_t{"Nd", Z, 273289.0824495422, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 61) { + if(N == 145) { + atom = atom_t{"Pm", Z, 264159.8017063046, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 62) { + if(N == 144) { + atom = atom_t{"Sm", Z, 262335.546053748, 0.0, 0.0, 0.0}; + } else if(N == 147) { + atom = atom_t{"Sm", Z, 267809.479660049, 0.0, 0.0, 0.0}; + } else if(N == 148) { + atom = atom_t{"Sm", Z, 269632.24054404703, 0.0, 0.0, 0.0}; + } else if(N == 149) { + atom = atom_t{"Sm", Z, 271459.43104706646, 0.0, 0.0, 0.0}; + } else if(N == 150) { + atom = atom_t{"Sm", Z, 273282.4835932222, 0.0, 0.0, 0.0}; + } else if(N == 152) { + atom = atom_t{"Sm", Z, 276932.74487128225, 0.0, 0.0, 0.0}; + } else if(N == 154) { + atom = atom_t{"Sm", Z, 280583.04260711203, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 63) { + if(N == 151) { + atom = atom_t{"Eu", Z, 275110.0751317086, 0.0, 0.0, 0.0}; + } else if(N == 153) { + atom = atom_t{"Eu", Z, 278758.36769020354, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 64) { + if(N == 152) { + atom = atom_t{"Gd", Z, 276932.85424459144, 0.0, 0.0, 0.0}; + } else if(N == 154) { + atom = atom_t{"Gd", Z, 280580.5817076556, 0.0, 0.0, 0.0}; + } else if(N == 155) { + atom = atom_t{"Gd", Z, 282406.67847758334, 0.0, 0.0, 0.0}; + } else if(N == 156) { + atom = atom_t{"Gd", Z, 284228.6555195323, 0.0, 0.0, 0.0}; + } else if(N == 157) { + atom = atom_t{"Gd", Z, 286054.89812053886, 0.0, 0.0, 0.0}; + } else if(N == 158) { + atom = atom_t{"Gd", Z, 287878.04181111895, 0.0, 0.0, 0.0}; + } else if(N == 160) { + atom = atom_t{"Gd", Z, 291529.1963045372, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 65) { + if(N == 159) { + atom = atom_t{"Tb", Z, 289703.1906790338, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 66) { + if(N == 156) { + atom = atom_t{"Dy", Z, 284232.5747297776, 0.0, 0.0, 0.0}; + } else if(N == 158) { + atom = atom_t{"Dy", Z, 287878.6069065496, 0.0, 0.0, 0.0}; + } else if(N == 160) { + atom = atom_t{"Dy", Z, 291525.80573195283, 0.0, 0.0, 0.0}; + } else if(N == 161) { + atom = atom_t{"Dy", Z, 293351.86604411085, 0.0, 0.0, 0.0}; + } else if(N == 162) { + atom = atom_t{"Dy", Z, 295174.5175547996, 0.0, 0.0, 0.0}; + } else if(N == 163) { + atom = atom_t{"Dy", Z, 297000.92421577, 0.0, 0.0, 0.0}; + } else if(N == 164) { + atom = atom_t{"Dy", Z, 298824.6147728959, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 67) { + if(N == 165) { + atom = atom_t{"Ho", Z, 300649.599580847, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 68) { + if(N == 162) { + atom = atom_t{"Er", Z, 295178.1268740023, 0.0, 0.0, 0.0}; + } else if(N == 164) { + atom = atom_t{"Er", Z, 298824.6694595505, 0.0, 0.0, 0.0}; + } else if(N == 166) { + atom = atom_t{"Er", Z, 302472.4333803844, 0.0, 0.0, 0.0}; + } else if(N == 167) { + atom = atom_t{"Er", Z, 304298.51192142727, 0.0, 0.0, 0.0}; + } else if(N == 168) { + atom = atom_t{"Er", Z, 306122.0019608197, 0.0, 0.0, 0.0}; + } else if(N == 170) { + atom = atom_t{"Er", Z, 309773.41165862605, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 69) { + if(N == 169) { + atom = atom_t{"Tm", Z, 307948.24456182634, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 70) { + if(N == 168) { + atom = atom_t{"Yb", Z, 306124.75452243385, 0.0, 0.0, 0.0}; + } else if(N == 170) { + atom = atom_t{"Yb", Z, 309772.1356366857, 0.0, 0.0, 0.0}; + } else if(N == 171) { + atom = atom_t{"Yb", Z, 311597.8678289162, 0.0, 0.0, 0.0}; + } else if(N == 172) { + atom = atom_t{"Yb", Z, 313420.86568841734, 0.0, 0.0, 0.0}; + } else if(N == 173) { + atom = atom_t{"Yb", Z, 315247.0900605391, 0.0, 0.0, 0.0}; + } else if(N == 174) { + atom = atom_t{"Yb", Z, 317071.1634242471, 0.0, 0.0, 0.0}; + } else if(N == 176) { + atom = atom_t{"Yb", Z, 320723.7033129149, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 71) { + if(N == 175) { + atom = atom_t{"Lu", Z, 318897.53362744773, 0.0, 0.0, 0.0}; + } else if(N == 176) { + atom = atom_t{"Lu", Z, 320723.90383064834, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 72) { + if(N == 174) { + atom = atom_t{"Hf", Z, 317073.3144326608, 0.0, 0.0, 0.0}; + } else if(N == 176) { + atom = atom_t{"Hf", Z, 320721.570533386, 0.0, 0.0, 0.0}; + } else if(N == 177) { + atom = atom_t{"Hf", Z, 322547.7766766229, 0.0, 0.0, 0.0}; + } else if(N == 178) { + atom = atom_t{"Hf", Z, 324371.5401492883, 0.0, 0.0, 0.0}; + } else if(N == 179) { + atom = atom_t{"Hf", Z, 326198.2749301861, 0.0, 0.0, 0.0}; + } else if(N == 180) { + atom = atom_t{"Hf", Z, 328022.5123538579, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 73) { + if(N == 180) { + atom = atom_t{"Ta", Z, 328024.1529534955, 0.0, 0.0, 0.0}; + } else if(N == 181) { + atom = atom_t{"Ta", Z, 329848.02579947, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 74) { + if(N == 180) { + atom = atom_t{"W", Z, 328022.7857871308, 0.0, 0.0, 0.0}; + } else if(N == 182) { + atom = atom_t{"W", Z, 331671.2861549132, 0.0, 0.0, 0.0}; + } else if(N == 183) { + atom = atom_t{"W", Z, 333497.8550529588, 0.0, 0.0, 0.0}; + } else if(N == 184) { + atom = atom_t{"W", Z, 335322.03414419905, 0.0, 0.0, 0.0}; + } else if(N == 186) { + atom = atom_t{"W", Z, 338974.06180120225, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 75) { + if(N == 185) { + atom = atom_t{"Re", Z, 337148.61215668713, 0.0, 0.0, 0.0}; + } else if(N == 187) { + atom = atom_t{"Re", Z, 340799.48410239, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 76) { + if(N == 184) { + atom = atom_t{"Os", Z, 335324.8742044606, 0.0, 0.0, 0.0}; + } else if(N == 186) { + atom = atom_t{"Os", Z, 338973.1138991894, 0.0, 0.0, 0.0}; + } else if(N == 187) { + atom = atom_t{"Os", Z, 340799.48410239, 0.0, 0.0, 0.0}; + } else if(N == 188) { + atom = atom_t{"Os", Z, 342622.53664854576, 0.0, 0.0, 0.0}; + } else if(N == 189) { + atom = atom_t{"Os", Z, 344449.617778256, 0.0, 0.0, 0.0}; + } else if(N == 190) { + atom = atom_t{"Os", Z, 346273.05313099385, 0.0, 0.0, 0.0}; + } else if(N == 192) { + atom = atom_t{"Os", Z, 349924.37168437586, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 77) { + if(N == 191) { + atom = atom_t{"Ir", Z, 348099.8608274312, 0.0, 0.0, 0.0}; + } else if(N == 193) { + atom = atom_t{"Ir", Z, 351749.885129988, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 78) { + if(N == 190) { + atom = atom_t{"Pt", Z, 346275.7692348383, 0.0, 0.0, 0.0}; + } else if(N == 192) { + atom = atom_t{"Pt", Z, 349923.56961344194, 0.0, 0.0, 0.0}; + } else if(N == 194) { + atom = atom_t{"Pt", Z, 353572.3379458318, 0.0, 0.0, 0.0}; + } else if(N == 195) { + atom = atom_t{"Pt", Z, 355399.0745496181, 0.0, 0.0, 0.0}; + } else if(N == 196) { + atom = atom_t{"Pt", Z, 357222.25469796796, 0.0, 0.0, 0.0}; + } else if(N == 198) { + atom = atom_t{"Pt", Z, 360873.3873167244, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 79) { + if(N == 197) { + atom = atom_t{"Au", Z, 359048.0907948421, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 80) { + if(N == 196) { + atom = atom_t{"Hg", Z, 357223.85519405885, 0.0, 0.0, 0.0}; + } else if(N == 198) { + atom = atom_t{"Hg", Z, 360871.3438587314, 0.0, 0.0, 0.0}; + } else if(N == 199) { + atom = atom_t{"Hg", Z, 362696.98855231446, 0.0, 0.0, 0.0}; + } else if(N == 200) { + atom = atom_t{"Hg", Z, 364519.96089137683, 0.0, 0.0, 0.0}; + } else if(N == 201) { + atom = atom_t{"Hg", Z, 366346.4514052176, 0.0, 0.0, 0.0}; + } else if(N == 202) { + atom = atom_t{"Hg", Z, 368169.95967349486, 0.0, 0.0, 0.0}; + } else if(N == 204) { + atom = atom_t{"Hg", Z, 371820.93370095297, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 81) { + if(N == 203) { + atom = atom_t{"Tl", Z, 369995.9507158903, 0.0, 0.0, 0.0}; + } else if(N == 205) { + atom = atom_t{"Tl", Z, 373645.5247649911, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 82) { + if(N == 204) { + atom = atom_t{"Pb", Z, 371820.1134011342, 0.0, 0.0, 0.0}; + } else if(N == 206) { + atom = atom_t{"Pb", Z, 375468.4825209456, 0.0, 0.0, 0.0}; + } else if(N == 207) { + atom = atom_t{"Pb", Z, 377293.97956056136, 0.0, 0.0, 0.0}; + } else if(N == 208) { + atom = atom_t{"Pb", Z, 379118.24615044886, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 83) { + if(N == 209) { + atom = atom_t{"Bi", Z, 380947.9649997987, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 90) { + if(N == 230) { + atom = atom_t{"Th", Z, 419324.74411970755, 0.0, 0.0, 0.0}; + } else if(N == 232) { + atom = atom_t{"Th", Z, 422979.5079323285, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 91) { + if(N == 231) { + atom = atom_t{"Pa", Z, 421152.64554923656, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } + } else if(Z == 92) { + if(N == 233) { + atom = atom_t{"U", Z, 424805.27658232866, 0.0, 0.0, 0.0}; + } else if(N == 234) { + atom = atom_t{"U", Z, 426630.5530524376, 0.0, 0.0, 0.0}; + } else if(N == 235) { + atom = atom_t{"U", Z, 428458.8737463184, 0.0, 0.0, 0.0}; + } else if(N == 238) { + atom = atom_t{"U", Z, 433940.0442199097, 0.0, 0.0, 0.0}; + } else { + throw std::out_of_range(message2); + } } else { throw std::out_of_range(message1); } @@ -77,4 +981,4 @@ MODULE_RUN(atoms_isotope) { return isotope_pt::wrap_results(rv, atom); } -} // namespace chemcache \ No newline at end of file +} // namespace chemcache diff --git a/src/chemcache/atoms/sym_from_Z.cpp b/src/chemcache/atoms/sym_from_Z.cpp index 1f73d4be..a02cdb85 100644 --- a/src/chemcache/atoms/sym_from_Z.cpp +++ b/src/chemcache/atoms/sym_from_Z.cpp @@ -47,10 +47,244 @@ MODULE_RUN(sym_from_Z) { const auto& [Z] = sym_pt::unwrap_inputs(inputs); sym_t sym; - if(Z == 1) { + if(Z == 0) { + sym = "Ez"; + } else if(Z == 1) { sym = "H"; + } else if(Z == 2) { + sym = "He"; + } else if(Z == 3) { + sym = "Li"; + } else if(Z == 4) { + sym = "Be"; + } else if(Z == 5) { + sym = "B"; + } else if(Z == 6) { + sym = "C"; + } else if(Z == 7) { + sym = "N"; } else if(Z == 8) { sym = "O"; + } else if(Z == 9) { + sym = "F"; + } else if(Z == 10) { + sym = "Ne"; + } else if(Z == 11) { + sym = "Na"; + } else if(Z == 12) { + sym = "Mg"; + } else if(Z == 13) { + sym = "Al"; + } else if(Z == 14) { + sym = "Si"; + } else if(Z == 15) { + sym = "P"; + } else if(Z == 16) { + sym = "S"; + } else if(Z == 17) { + sym = "Cl"; + } else if(Z == 18) { + sym = "Ar"; + } else if(Z == 19) { + sym = "K"; + } else if(Z == 20) { + sym = "Ca"; + } else if(Z == 21) { + sym = "Sc"; + } else if(Z == 22) { + sym = "Ti"; + } else if(Z == 23) { + sym = "V"; + } else if(Z == 24) { + sym = "Cr"; + } else if(Z == 25) { + sym = "Mn"; + } else if(Z == 26) { + sym = "Fe"; + } else if(Z == 27) { + sym = "Co"; + } else if(Z == 28) { + sym = "Ni"; + } else if(Z == 29) { + sym = "Cu"; + } else if(Z == 30) { + sym = "Zn"; + } else if(Z == 31) { + sym = "Ga"; + } else if(Z == 32) { + sym = "Ge"; + } else if(Z == 33) { + sym = "As"; + } else if(Z == 34) { + sym = "Se"; + } else if(Z == 35) { + sym = "Br"; + } else if(Z == 36) { + sym = "Kr"; + } else if(Z == 37) { + sym = "Rb"; + } else if(Z == 38) { + sym = "Sr"; + } else if(Z == 39) { + sym = "Y"; + } else if(Z == 40) { + sym = "Zr"; + } else if(Z == 41) { + sym = "Nb"; + } else if(Z == 42) { + sym = "Mo"; + } else if(Z == 43) { + sym = "Tc"; + } else if(Z == 44) { + sym = "Ru"; + } else if(Z == 45) { + sym = "Rh"; + } else if(Z == 46) { + sym = "Pd"; + } else if(Z == 47) { + sym = "Ag"; + } else if(Z == 48) { + sym = "Cd"; + } else if(Z == 49) { + sym = "In"; + } else if(Z == 50) { + sym = "Sn"; + } else if(Z == 51) { + sym = "Sb"; + } else if(Z == 52) { + sym = "Te"; + } else if(Z == 53) { + sym = "I"; + } else if(Z == 54) { + sym = "Xe"; + } else if(Z == 55) { + sym = "Cs"; + } else if(Z == 56) { + sym = "Ba"; + } else if(Z == 57) { + sym = "La"; + } else if(Z == 58) { + sym = "Ce"; + } else if(Z == 59) { + sym = "Pr"; + } else if(Z == 60) { + sym = "Nd"; + } else if(Z == 61) { + sym = "Pm"; + } else if(Z == 62) { + sym = "Sm"; + } else if(Z == 63) { + sym = "Eu"; + } else if(Z == 64) { + sym = "Gd"; + } else if(Z == 65) { + sym = "Tb"; + } else if(Z == 66) { + sym = "Dy"; + } else if(Z == 67) { + sym = "Ho"; + } else if(Z == 68) { + sym = "Er"; + } else if(Z == 69) { + sym = "Tm"; + } else if(Z == 70) { + sym = "Yb"; + } else if(Z == 71) { + sym = "Lu"; + } else if(Z == 72) { + sym = "Hf"; + } else if(Z == 73) { + sym = "Ta"; + } else if(Z == 74) { + sym = "W"; + } else if(Z == 75) { + sym = "Re"; + } else if(Z == 76) { + sym = "Os"; + } else if(Z == 77) { + sym = "Ir"; + } else if(Z == 78) { + sym = "Pt"; + } else if(Z == 79) { + sym = "Au"; + } else if(Z == 80) { + sym = "Hg"; + } else if(Z == 81) { + sym = "Tl"; + } else if(Z == 82) { + sym = "Pb"; + } else if(Z == 83) { + sym = "Bi"; + } else if(Z == 84) { + sym = "Po"; + } else if(Z == 85) { + sym = "At"; + } else if(Z == 86) { + sym = "Rn"; + } else if(Z == 87) { + sym = "Fr"; + } else if(Z == 88) { + sym = "Ra"; + } else if(Z == 89) { + sym = "Ac"; + } else if(Z == 90) { + sym = "Th"; + } else if(Z == 91) { + sym = "Pa"; + } else if(Z == 92) { + sym = "U"; + } else if(Z == 93) { + sym = "Np"; + } else if(Z == 94) { + sym = "Pu"; + } else if(Z == 95) { + sym = "Am"; + } else if(Z == 96) { + sym = "Cm"; + } else if(Z == 97) { + sym = "Bk"; + } else if(Z == 98) { + sym = "Cf"; + } else if(Z == 99) { + sym = "Es"; + } else if(Z == 100) { + sym = "Fm"; + } else if(Z == 101) { + sym = "Md"; + } else if(Z == 102) { + sym = "No"; + } else if(Z == 103) { + sym = "Lr"; + } else if(Z == 104) { + sym = "Rf"; + } else if(Z == 105) { + sym = "Db"; + } else if(Z == 106) { + sym = "Sg"; + } else if(Z == 107) { + sym = "Bh"; + } else if(Z == 108) { + sym = "Hs"; + } else if(Z == 109) { + sym = "Mt"; + } else if(Z == 110) { + sym = "Ds"; + } else if(Z == 111) { + sym = "Rg"; + } else if(Z == 112) { + sym = "Cn"; + } else if(Z == 113) { + sym = "Nh"; + } else if(Z == 114) { + sym = "Fl"; + } else if(Z == 115) { + sym = "Mc"; + } else if(Z == 116) { + sym = "Lv"; + } else if(Z == 117) { + sym = "Ts"; + } else if(Z == 118) { + sym = "Og"; } else { throw std::out_of_range("Symbol not available for Z"); } @@ -59,4 +293,4 @@ MODULE_RUN(sym_from_Z) { return sym_pt::wrap_results(rv, sym); } -} // namespace chemcache \ No newline at end of file +} // namespace chemcache diff --git a/src/chemcache/bases/bases.hpp b/src/chemcache/bases/bases.hpp index 68ca3924..25eca76f 100644 --- a/src/chemcache/bases/bases.hpp +++ b/src/chemcache/bases/bases.hpp @@ -15,10 +15,10 @@ */ /* - * This file is autogenerated by: generate_basis_sets.py + * This file is autogenerated by: generate_basis.py * * NOTE: Any modifications made in this file will be lost next time - * generate_basis_sets.py is run. + * generate_basis.py is run. */ #pragma once diff --git a/src/chemcache/bases/sto-3g.cpp b/src/chemcache/bases/sto-3g.cpp deleted file mode 100644 index 9d6291b8..00000000 --- a/src/chemcache/bases/sto-3g.cpp +++ /dev/null @@ -1,97 +0,0 @@ -/* - * Copyright 2022 NWChemEx-Project - * - * Licensed under the Apache License, Version 2.0 (the "License"); - * you may not use this file except in compliance with the License. - * You may obtain a copy of the License at - * - * http://www.apache.org/licenses/LICENSE-2.0 - * - * Unless required by applicable law or agreed to in writing, software - * distributed under the License is distributed on an "AS IS" BASIS, - * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. - * See the License for the specific language governing permissions and - * limitations under the License. - */ - -/* - * This file is autogenerated by: generate_basis_sets.py - * - * NOTE: Any modifications made in this file will be lost next time - * generate_basis_sets.py is run. - */ - -#include "bases.hpp" -#include -#include - -namespace chemcache { - -using atomic_basis_pt = simde::AtomicBasisSetFromZ; -using abs_t = simde::type::atomic_basis_set; -using shell_t = simde::type::shell; -using center_t = simde::type::point; -using shells_t = std::vector; -using doubles_t = std::vector; -using pure_t = chemist::ShellType; - -static constexpr auto module_desc = R"( -sto-3g atomic basis set ---------------------------------- - -This module returns the atomic basis set associated with an atomic number. -This module was autogenerated. -)"; - -MODULE_CTOR(sto_dash_3g_atom_basis) { - description(module_desc); - satisfies_property_type(); -} - -MODULE_RUN(sto_dash_3g_atom_basis) { - const auto& [Z] = atomic_basis_pt::unwrap_inputs(inputs); - auto rv = results(); - - // Basis Set name and origin point - std::string name("sto-3g"); - center_t r0(0.0, 0.0, 0.0); - - auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, - const doubles_t& es) { - return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); - }; - - switch(Z) { - case(1): { - shells_t shells; - shells.emplace_back(make_shell( - pure_t::pure, 0, - doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, - doubles_t{3.4252509140e+00, 6.2391372980e-01, 1.6885540400e-01})); - abs_t atom_bs(name, Z, r0, shells.begin(), shells.end()); - return atomic_basis_pt::wrap_results(rv, atom_bs); - } - case(8): { - shells_t shells; - shells.emplace_back(make_shell( - pure_t::pure, 0, - doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, - doubles_t{1.3070932140e+02, 2.3808866050e+01, 6.4436083130e+00})); - shells.emplace_back(make_shell( - pure_t::pure, 0, - doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, - doubles_t{5.0331513190e+00, 1.1695961250e+00, 3.8038896000e-01})); - shells.emplace_back(make_shell( - pure_t::pure, 1, - doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, - doubles_t{5.0331513190e+00, 1.1695961250e+00, 3.8038896000e-01})); - abs_t atom_bs(name, Z, r0, shells.begin(), shells.end()); - return atomic_basis_pt::wrap_results(rv, atom_bs); - } - default: { - throw std::out_of_range("Basis Set not available for Z"); - } - } -} - -} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g.cpp new file mode 100644 index 00000000..21a28fd5 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g.cpp @@ -0,0 +1,225 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "../bases.hpp" +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using atomic_basis_pt = simde::AtomicBasisSetFromZ; +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +static constexpr auto module_desc = R"( +sto-3g atomic basis set +--------------------------------- + +This module returns the atomic basis set associated with an atomic number. +This module was autogenerated. +)"; + +MODULE_CTOR(sto_dash_3g_atom_basis) { + description(module_desc); + satisfies_property_type(); +} + +MODULE_RUN(sto_dash_3g_atom_basis) { + const auto& [Z] = atomic_basis_pt::unwrap_inputs(inputs); + auto rv = results(); + + switch(Z) { + case(1): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_1()); + } + case(2): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_2()); + } + case(3): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_3()); + } + case(4): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_4()); + } + case(5): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_5()); + } + case(6): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_6()); + } + case(7): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_7()); + } + case(8): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_8()); + } + case(9): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_9()); + } + case(10): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_10()); + } + case(11): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_11()); + } + case(12): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_12()); + } + case(13): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_13()); + } + case(14): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_14()); + } + case(15): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_15()); + } + case(16): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_16()); + } + case(17): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_17()); + } + case(18): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_18()); + } + case(19): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_19()); + } + case(20): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_20()); + } + case(21): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_21()); + } + case(22): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_22()); + } + case(23): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_23()); + } + case(24): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_24()); + } + case(25): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_25()); + } + case(26): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_26()); + } + case(27): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_27()); + } + case(28): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_28()); + } + case(29): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_29()); + } + case(30): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_30()); + } + case(31): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_31()); + } + case(32): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_32()); + } + case(33): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_33()); + } + case(34): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_34()); + } + case(35): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_35()); + } + case(36): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_36()); + } + case(37): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_37()); + } + case(38): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_38()); + } + case(39): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_39()); + } + case(40): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_40()); + } + case(41): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_41()); + } + case(42): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_42()); + } + case(43): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_43()); + } + case(44): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_44()); + } + case(45): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_45()); + } + case(46): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_46()); + } + case(47): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_47()); + } + case(48): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_48()); + } + case(49): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_49()); + } + case(50): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_50()); + } + case(51): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_51()); + } + case(52): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_52()); + } + case(53): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_53()); + } + case(54): { + return atomic_basis_pt::wrap_results(rv, sto_dash_3g_54()); + } + default: { + throw std::out_of_range("Basis Set not available for Z"); + } + } +} + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g.hpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g.hpp new file mode 100644 index 00000000..5d881e9d --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g.hpp @@ -0,0 +1,80 @@ +#pragma once +#include +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ +namespace chemcache { +simde::type::atomic_basis_set sto_dash_3g_1(); +simde::type::atomic_basis_set sto_dash_3g_2(); +simde::type::atomic_basis_set sto_dash_3g_3(); +simde::type::atomic_basis_set sto_dash_3g_4(); +simde::type::atomic_basis_set sto_dash_3g_5(); +simde::type::atomic_basis_set sto_dash_3g_6(); +simde::type::atomic_basis_set sto_dash_3g_7(); +simde::type::atomic_basis_set sto_dash_3g_8(); +simde::type::atomic_basis_set sto_dash_3g_9(); +simde::type::atomic_basis_set sto_dash_3g_10(); +simde::type::atomic_basis_set sto_dash_3g_11(); +simde::type::atomic_basis_set sto_dash_3g_12(); +simde::type::atomic_basis_set sto_dash_3g_13(); +simde::type::atomic_basis_set sto_dash_3g_14(); +simde::type::atomic_basis_set sto_dash_3g_15(); +simde::type::atomic_basis_set sto_dash_3g_16(); +simde::type::atomic_basis_set sto_dash_3g_17(); +simde::type::atomic_basis_set sto_dash_3g_18(); +simde::type::atomic_basis_set sto_dash_3g_19(); +simde::type::atomic_basis_set sto_dash_3g_20(); +simde::type::atomic_basis_set sto_dash_3g_21(); +simde::type::atomic_basis_set sto_dash_3g_22(); +simde::type::atomic_basis_set sto_dash_3g_23(); +simde::type::atomic_basis_set sto_dash_3g_24(); +simde::type::atomic_basis_set sto_dash_3g_25(); +simde::type::atomic_basis_set sto_dash_3g_26(); +simde::type::atomic_basis_set sto_dash_3g_27(); +simde::type::atomic_basis_set sto_dash_3g_28(); +simde::type::atomic_basis_set sto_dash_3g_29(); +simde::type::atomic_basis_set sto_dash_3g_30(); +simde::type::atomic_basis_set sto_dash_3g_31(); +simde::type::atomic_basis_set sto_dash_3g_32(); +simde::type::atomic_basis_set sto_dash_3g_33(); +simde::type::atomic_basis_set sto_dash_3g_34(); +simde::type::atomic_basis_set sto_dash_3g_35(); +simde::type::atomic_basis_set sto_dash_3g_36(); +simde::type::atomic_basis_set sto_dash_3g_37(); +simde::type::atomic_basis_set sto_dash_3g_38(); +simde::type::atomic_basis_set sto_dash_3g_39(); +simde::type::atomic_basis_set sto_dash_3g_40(); +simde::type::atomic_basis_set sto_dash_3g_41(); +simde::type::atomic_basis_set sto_dash_3g_42(); +simde::type::atomic_basis_set sto_dash_3g_43(); +simde::type::atomic_basis_set sto_dash_3g_44(); +simde::type::atomic_basis_set sto_dash_3g_45(); +simde::type::atomic_basis_set sto_dash_3g_46(); +simde::type::atomic_basis_set sto_dash_3g_47(); +simde::type::atomic_basis_set sto_dash_3g_48(); +simde::type::atomic_basis_set sto_dash_3g_49(); +simde::type::atomic_basis_set sto_dash_3g_50(); +simde::type::atomic_basis_set sto_dash_3g_51(); +simde::type::atomic_basis_set sto_dash_3g_52(); +simde::type::atomic_basis_set sto_dash_3g_53(); +simde::type::atomic_basis_set sto_dash_3g_54(); +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_1.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_1.cpp new file mode 100644 index 00000000..57b1d86c --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_1.cpp @@ -0,0 +1,55 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_1() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{3.4252509140e+00, 6.2391372980e-01, 1.6885540400e-01})); + return abs_t(name, 1, r0, shells.begin(), shells.end()); +} // sto_dash_3g_1 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_10.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_10.cpp new file mode 100644 index 00000000..087c0828 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_10.cpp @@ -0,0 +1,63 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_10() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{2.0701560700e+02, 3.7708151240e+01, 1.0205297310e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{8.2463151200e+00, 1.9162662910e+00, 6.2322927210e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{8.2463151200e+00, 1.9162662910e+00, 6.2322927210e-01})); + return abs_t(name, 10, r0, shells.begin(), shells.end()); +} // sto_dash_3g_10 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_11.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_11.cpp new file mode 100644 index 00000000..400f5e21 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_11.cpp @@ -0,0 +1,71 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_11() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{2.5077243000e+02, 4.5678511170e+01, 1.2362387760e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{1.2040192740e+01, 2.7978818590e+00, 9.0995801700e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{1.2040192740e+01, 2.7978818590e+00, 9.0995801700e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.1962036900e-01, 2.2559543360e-01, 9.0039842600e-01}, + doubles_t{1.4787406220e+00, 4.1256488010e-01, 1.6147509790e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.0587604290e-02, 5.9516700530e-01, 4.6200101200e-01}, + doubles_t{1.4787406220e+00, 4.1256488010e-01, 1.6147509790e-01})); + return abs_t(name, 11, r0, shells.begin(), shells.end()); +} // sto_dash_3g_11 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_12.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_12.cpp new file mode 100644 index 00000000..ea24f8b0 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_12.cpp @@ -0,0 +1,71 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_12() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{2.9923741370e+02, 5.4506468450e+01, 1.4751577520e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{1.5121823520e+01, 3.5139865790e+00, 1.1428574980e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{1.5121823520e+01, 3.5139865790e+00, 1.1428574980e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.1962036900e-01, 2.2559543360e-01, 9.0039842600e-01}, + doubles_t{1.3954482930e+00, 3.8932653180e-01, 1.5237976590e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.0587604290e-02, 5.9516700530e-01, 4.6200101200e-01}, + doubles_t{1.3954482930e+00, 3.8932653180e-01, 1.5237976590e-01})); + return abs_t(name, 12, r0, shells.begin(), shells.end()); +} // sto_dash_3g_12 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_13.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_13.cpp new file mode 100644 index 00000000..25b8f069 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_13.cpp @@ -0,0 +1,71 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_13() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{3.5142147670e+02, 6.4011860670e+01, 1.7324107610e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{1.8899396210e+01, 4.3918132330e+00, 1.4283539700e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{1.8899396210e+01, 4.3918132330e+00, 1.4283539700e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.1962036900e-01, 2.2559543360e-01, 9.0039842600e-01}, + doubles_t{1.3954482930e+00, 3.8932653180e-01, 1.5237976590e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.0587604290e-02, 5.9516700530e-01, 4.6200101200e-01}, + doubles_t{1.3954482930e+00, 3.8932653180e-01, 1.5237976590e-01})); + return abs_t(name, 13, r0, shells.begin(), shells.end()); +} // sto_dash_3g_13 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_14.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_14.cpp new file mode 100644 index 00000000..c1210e58 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_14.cpp @@ -0,0 +1,71 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_14() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{4.0779755140e+02, 7.4280833050e+01, 2.0103292290e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{2.3193656060e+01, 5.3897068710e+00, 1.7528999520e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{2.3193656060e+01, 5.3897068710e+00, 1.7528999520e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.1962036900e-01, 2.2559543360e-01, 9.0039842600e-01}, + doubles_t{1.4787406220e+00, 4.1256488010e-01, 1.6147509790e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.0587604290e-02, 5.9516700530e-01, 4.6200101200e-01}, + doubles_t{1.4787406220e+00, 4.1256488010e-01, 1.6147509790e-01})); + return abs_t(name, 14, r0, shells.begin(), shells.end()); +} // sto_dash_3g_14 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_15.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_15.cpp new file mode 100644 index 00000000..6590d762 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_15.cpp @@ -0,0 +1,71 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_15() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{4.6836563780e+02, 8.5313385590e+01, 2.3089131560e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{2.8032639580e+01, 6.5141825770e+00, 2.1186143520e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{2.8032639580e+01, 6.5141825770e+00, 2.1186143520e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.1962036900e-01, 2.2559543360e-01, 9.0039842600e-01}, + doubles_t{1.7431032310e+00, 4.8632137710e-01, 1.9034289090e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.0587604290e-02, 5.9516700530e-01, 4.6200101200e-01}, + doubles_t{1.7431032310e+00, 4.8632137710e-01, 1.9034289090e-01})); + return abs_t(name, 15, r0, shells.begin(), shells.end()); +} // sto_dash_3g_15 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_16.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_16.cpp new file mode 100644 index 00000000..a99d48f1 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_16.cpp @@ -0,0 +1,71 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_16() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{5.3312573590e+02, 9.7109518300e+01, 2.6281625420e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{3.3329751730e+01, 7.7451175210e+00, 2.5189525990e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{3.3329751730e+01, 7.7451175210e+00, 2.5189525990e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.1962036900e-01, 2.2559543360e-01, 9.0039842600e-01}, + doubles_t{2.0291942740e+00, 5.6614005180e-01, 2.2158337920e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.0587604290e-02, 5.9516700530e-01, 4.6200101200e-01}, + doubles_t{2.0291942740e+00, 5.6614005180e-01, 2.2158337920e-01})); + return abs_t(name, 16, r0, shells.begin(), shells.end()); +} // sto_dash_3g_16 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_17.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_17.cpp new file mode 100644 index 00000000..9974ca81 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_17.cpp @@ -0,0 +1,71 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_17() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{6.0134561360e+02, 1.0953585420e+02, 2.9644676860e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{3.8960418890e+01, 9.0535634770e+00, 2.9444998340e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{3.8960418890e+01, 9.0535634770e+00, 2.9444998340e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.1962036900e-01, 2.2559543360e-01, 9.0039842600e-01}, + doubles_t{2.1293864950e+00, 5.9409342740e-01, 2.3252414100e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.0587604290e-02, 5.9516700530e-01, 4.6200101200e-01}, + doubles_t{2.1293864950e+00, 5.9409342740e-01, 2.3252414100e-01})); + return abs_t(name, 17, r0, shells.begin(), shells.end()); +} // sto_dash_3g_17 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_18.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_18.cpp new file mode 100644 index 00000000..6e9458cb --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_18.cpp @@ -0,0 +1,71 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_18() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{6.7444651840e+02, 1.2285127530e+02, 3.3248349450e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{4.5164243920e+01, 1.0495199000e+01, 3.4133644480e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{4.5164243920e+01, 1.0495199000e+01, 3.4133644480e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.1962036900e-01, 2.2559543360e-01, 9.0039842600e-01}, + doubles_t{2.6213665180e+00, 7.3135460500e-01, 2.8624723560e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.0587604290e-02, 5.9516700530e-01, 4.6200101200e-01}, + doubles_t{2.6213665180e+00, 7.3135460500e-01, 2.8624723560e-01})); + return abs_t(name, 18, r0, shells.begin(), shells.end()); +} // sto_dash_3g_18 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_19.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_19.cpp new file mode 100644 index 00000000..bccdaa0e --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_19.cpp @@ -0,0 +1,79 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_19() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{7.7151036810e+02, 1.4053157660e+02, 3.8033328990e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{5.2402039790e+01, 1.2177107100e+01, 3.9603731650e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{5.2402039790e+01, 1.2177107100e+01, 3.9603731650e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.1962036900e-01, 2.2559543360e-01, 9.0039842600e-01}, + doubles_t{3.6515839850e+00, 1.0187826630e+00, 3.9874462950e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.0587604290e-02, 5.9516700530e-01, 4.6200101200e-01}, + doubles_t{3.6515839850e+00, 1.0187826630e+00, 3.9874462950e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{5.0398225050e-01, 1.8600114650e-01, 8.2140067430e-02})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{5.0398225050e-01, 1.8600114650e-01, 8.2140067430e-02})); + return abs_t(name, 19, r0, shells.begin(), shells.end()); +} // sto_dash_3g_19 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_2.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_2.cpp new file mode 100644 index 00000000..f2881ec4 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_2.cpp @@ -0,0 +1,55 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_2() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{6.3624213940e+00, 1.1589229990e+00, 3.1364979150e-01})); + return abs_t(name, 2, r0, shells.begin(), shells.end()); +} // sto_dash_3g_2 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_20.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_20.cpp new file mode 100644 index 00000000..e9e15ce9 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_20.cpp @@ -0,0 +1,79 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_20() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{8.5403249510e+02, 1.5556308510e+02, 4.2101441790e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{5.9560299440e+01, 1.3840532700e+01, 4.5013707970e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{5.9560299440e+01, 1.3840532700e+01, 4.5013707970e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.1962036900e-01, 2.2559543360e-01, 9.0039842600e-01}, + doubles_t{4.3747062560e+00, 1.2205319410e+00, 4.7770792960e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.0587604290e-02, 5.9516700530e-01, 4.6200101200e-01}, + doubles_t{4.3747062560e+00, 1.2205319410e+00, 4.7770792960e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{4.5584897570e-01, 1.6823694100e-01, 7.4295206960e-02})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{4.5584897570e-01, 1.6823694100e-01, 7.4295206960e-02})); + return abs_t(name, 20, r0, shells.begin(), shells.end()); +} // sto_dash_3g_20 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_21.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_21.cpp new file mode 100644 index 00000000..f98a87e4 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_21.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_21() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{9.4166242500e+02, 1.7152498620e+02, 4.6421355160e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{6.7176687710e+01, 1.5610417540e+01, 5.0769922780e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{6.7176687710e+01, 1.5610417540e+01, 5.0769922780e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{4.6981592310e+00, 1.4330883130e+00, 5.5293002350e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{4.6981592310e+00, 1.4330883130e+00, 5.5293002350e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{6.3093283840e-01, 2.3285389760e-01, 1.0283073630e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{6.3093283840e-01, 2.3285389760e-01, 1.0283073630e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{5.5170006790e-01, 1.6828610550e-01, 6.4930011200e-02})); + return abs_t(name, 21, r0, shells.begin(), shells.end()); +} // sto_dash_3g_21 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_22.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_22.cpp new file mode 100644 index 00000000..c47babbe --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_22.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_22() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{1.0335712450e+03, 1.8826629260e+02, 5.0952206010e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{7.5251204600e+01, 1.7486761620e+01, 5.6872376060e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{7.5251204600e+01, 1.7486761620e+01, 5.6872376060e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{5.3955354740e+00, 1.6458102960e+00, 6.3500477730e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{5.3955354740e+00, 1.6458102960e+00, 6.3500477730e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{7.1226402460e-01, 2.6287022030e-01, 1.1608626090e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{7.1226402460e-01, 2.6287022030e-01, 1.1608626090e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{1.6459811940e+00, 5.0207672790e-01, 1.9371681030e-01})); + return abs_t(name, 22, r0, shells.begin(), shells.end()); +} // sto_dash_3g_22 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_23.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_23.cpp new file mode 100644 index 00000000..98673059 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_23.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_23() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{1.1307625170e+03, 2.0596980410e+02, 5.5743467110e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{8.3783850110e+01, 1.9469564930e+01, 6.3321067840e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{8.3783850110e+01, 1.9469564930e+01, 6.3321067840e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{6.1411512760e+00, 1.8732468810e+00, 7.2275688250e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{6.1411512760e+00, 1.8732468810e+00, 7.2275688250e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{7.1226402460e-01, 2.6287022030e-01, 1.1608626090e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{7.1226402460e-01, 2.6287022030e-01, 1.1608626090e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{2.9648179270e+00, 9.0436396760e-01, 3.4893173370e-01})); + return abs_t(name, 23, r0, shells.begin(), shells.end()); +} // sto_dash_3g_23 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_24.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_24.cpp new file mode 100644 index 00000000..9db9693b --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_24.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_24() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{1.2323204500e+03, 2.2446870820e+02, 6.0749992510e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{9.2774624230e+01, 2.1558827490e+01, 7.0115998100e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{9.2774624230e+01, 2.1558827490e+01, 7.0115998100e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{6.8994880960e+00, 2.1045637820e+00, 8.1200613430e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{6.8994880960e+00, 2.1045637820e+00, 8.1200613430e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{7.5477805370e-01, 2.7856057080e-01, 1.2301528510e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{7.5477805370e-01, 2.7856057080e-01, 1.2301528510e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{4.2414792410e+00, 1.2937863600e+00, 4.9918299930e-01})); + return abs_t(name, 24, r0, shells.begin(), shells.end()); +} // sto_dash_3g_24 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_25.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_25.cpp new file mode 100644 index 00000000..d4da730c --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_25.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_25() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{1.3371532660e+03, 2.4356413650e+02, 6.5917960620e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{1.0202200210e+02, 2.3707719230e+01, 7.7104860980e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{1.0202200210e+02, 2.3707719230e+01, 7.7104860980e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{7.7019609220e+00, 2.3493435720e+00, 9.0644978690e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{7.7019609220e+00, 2.3493435720e+00, 9.0644978690e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{6.7098228610e-01, 2.4763466260e-01, 1.0935807790e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{6.7098228610e-01, 2.4763466260e-01, 1.0935807790e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{5.4269504610e+00, 1.6553928680e+00, 6.3870203160e-01})); + return abs_t(name, 25, r0, shells.begin(), shells.end()); +} // sto_dash_3g_25 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_26.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_26.cpp new file mode 100644 index 00000000..d4e5657f --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_26.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_26() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{1.4474004110e+03, 2.6364579160e+02, 7.1352840190e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{1.1191948910e+02, 2.6007682360e+01, 8.4585054900e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{1.1191948910e+02, 2.6007682360e+01, 8.4585054900e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{8.5485697540e+00, 2.6075862500e+00, 1.0060878400e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{8.5485697540e+00, 2.6075862500e+00, 1.0060878400e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{5.9211568140e-01, 2.1852792540e-01, 9.6504235900e-02})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{5.9211568140e-01, 2.1852792540e-01, 9.6504235900e-02})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{6.4118034750e+00, 1.9558044280e+00, 7.5461015080e-01})); + return abs_t(name, 26, r0, shells.begin(), shells.end()); +} // sto_dash_3g_26 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_27.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_27.cpp new file mode 100644 index 00000000..1d726996 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_27.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_27() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{1.5608346700e+03, 2.8430798350e+02, 7.6944835670e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{1.2227510470e+02, 2.8414104730e+01, 9.2411487310e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{1.2227510470e+02, 2.8414104730e+01, 9.2411487310e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{9.4393145900e+00, 2.8792918160e+00, 1.1109202950e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{9.4393145900e+00, 2.8792918160e+00, 1.1109202950e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{5.9211568140e-01, 2.1852792540e-01, 9.6504235900e-02})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{5.9211568140e-01, 2.1852792540e-01, 9.6504235900e-02})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{7.6645273890e+00, 2.3379251510e+00, 9.0204420520e-01})); + return abs_t(name, 27, r0, shells.begin(), shells.end()); +} // sto_dash_3g_27 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_28.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_28.cpp new file mode 100644 index 00000000..0ca8fa77 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_28.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_28() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{1.6797710280e+03, 3.0597238960e+02, 8.2808069430e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{1.3285888990e+02, 3.0873548780e+01, 1.0041036270e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{1.3285888990e+02, 3.0873548780e+01, 1.0041036270e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{1.0330743350e+01, 3.1512060030e+00, 1.2158332410e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{1.0330743350e+01, 3.1512060030e+00, 1.2158332410e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{6.3093283840e-01, 2.3285389760e-01, 1.0283073630e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{6.3093283840e-01, 2.3285389760e-01, 1.0283073630e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{8.6277227550e+00, 2.6317304380e+00, 1.0154034190e+00})); + return abs_t(name, 28, r0, shells.begin(), shells.end()); +} // sto_dash_3g_28 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_29.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_29.cpp new file mode 100644 index 00000000..a820d0ee --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_29.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_29() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{1.8018067300e+03, 3.2820134500e+02, 8.8824092280e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{1.4412121840e+02, 3.3490671730e+01, 1.0892205880e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{1.4412121840e+02, 3.3490671730e+01, 1.0892205880e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{1.1307754020e+01, 3.4492253970e+00, 1.3308183880e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{1.1307754020e+01, 3.4492253970e+00, 1.3308183880e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{6.3093283840e-01, 2.3285389760e-01, 1.0283073630e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{6.3093283840e-01, 2.3285389760e-01, 1.0283073630e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{9.6479119300e+00, 2.9429206540e+00, 1.1354702780e+00})); + return abs_t(name, 29, r0, shells.begin(), shells.end()); +} // sto_dash_3g_29 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_3.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_3.cpp new file mode 100644 index 00000000..7b5b671b --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_3.cpp @@ -0,0 +1,63 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_3() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{1.6119574750e+01, 2.9362006630e+00, 7.9465048700e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{6.3628974690e-01, 1.4786005330e-01, 4.8088678400e-02})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{6.3628974690e-01, 1.4786005330e-01, 4.8088678400e-02})); + return abs_t(name, 3, r0, shells.begin(), shells.end()); +} // sto_dash_3g_3 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_30.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_30.cpp new file mode 100644 index 00000000..20ce2844 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_30.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_30() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{1.9294323010e+03, 3.5144850210e+02, 9.5115680210e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{1.5584167550e+02, 3.6214253910e+01, 1.1777999340e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{1.5584167550e+02, 3.6214253910e+01, 1.1777999340e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{1.2281527440e+01, 3.7462573270e+00, 1.4454225410e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{1.2281527440e+01, 3.7462573270e+00, 1.4454225410e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{8.8971388540e-01, 3.2836037900e-01, 1.4500740550e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{8.8971388540e-01, 3.2836037900e-01, 1.4500740550e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{1.0947370770e+01, 3.3392970180e+00, 1.2884046020e+00})); + return abs_t(name, 30, r0, shells.begin(), shells.end()); +} // sto_dash_3g_30 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_31.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_31.cpp new file mode 100644 index 00000000..3a665c5d --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_31.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_31() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{2.0614245320e+03, 3.7549105170e+02, 1.0162253240e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{1.6776186800e+02, 3.8984250280e+01, 1.2678888130e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{1.6776186800e+02, 3.8984250280e+01, 1.2678888130e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{1.2615055200e+01, 3.8479939270e+00, 1.4846756840e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{1.2615055200e+01, 3.8479939270e+00, 1.4846756840e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{7.9852437360e-01, 2.9470571410e-01, 1.3014515060e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{7.9852437360e-01, 2.9470571410e-01, 1.3014515060e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{1.2615055200e+01, 3.8479939270e+00, 1.4846756840e+00})); + return abs_t(name, 31, r0, shells.begin(), shells.end()); +} // sto_dash_3g_31 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_32.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_32.cpp new file mode 100644 index 00000000..6b018cfc --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_32.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_32() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{2.1963842290e+03, 4.0007412920e+02, 1.0827567260e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{1.8038903800e+02, 4.1918533040e+01, 1.3633207950e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{1.8038903800e+02, 4.1918533040e+01, 1.3633207950e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{1.4196656190e+01, 4.3304326400e+00, 1.6708155380e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{1.4196656190e+01, 4.3304326400e+00, 1.6708155380e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{9.8583256000e-01, 3.6383421500e-01, 1.6067302540e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{9.8583256000e-01, 3.6383421500e-01, 1.6067302540e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{1.4196656190e+01, 4.3304326400e+00, 1.6708155380e+00})); + return abs_t(name, 32, r0, shells.begin(), shells.end()); +} // sto_dash_3g_32 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_33.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_33.cpp new file mode 100644 index 00000000..6c3eb442 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_33.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_33() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{2.3370656730e+03, 4.2569942980e+02, 1.1521087900e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{1.9319705350e+02, 4.4894840400e+01, 1.4601195480e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{1.9319705350e+02, 4.4894840400e+01, 1.4601195480e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{1.5871635840e+01, 4.8413548190e+00, 1.8679451980e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{1.5871635840e+01, 4.8413548190e+00, 1.8679451980e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{1.1076814640e+00, 4.0880412390e-01, 1.8053221140e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{1.1076814640e+00, 4.0880412390e-01, 1.8053221140e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{1.5871635840e+01, 4.8413548190e+00, 1.8679451980e+00})); + return abs_t(name, 33, r0, shells.begin(), shells.end()); +} // sto_dash_3g_33 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_34.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_34.cpp new file mode 100644 index 00000000..799d7233 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_34.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_34() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{2.4806268140e+03, 4.5184927080e+02, 1.2228804640e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{2.0615787800e+02, 4.7906657270e+01, 1.5580731800e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{2.0615787800e+02, 4.7906657270e+01, 1.5580731800e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{1.7639994140e+01, 5.3807604650e+00, 2.0760646660e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{1.7639994140e+01, 5.3807604650e+00, 2.0760646660e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{1.2146442970e+00, 4.4828013630e-01, 1.9796523460e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{1.2146442970e+00, 4.4828013630e-01, 1.9796523460e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{1.7639994140e+01, 5.3807604650e+00, 2.0760646660e+00})); + return abs_t(name, 34, r0, shells.begin(), shells.end()); +} // sto_dash_3g_34 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_35.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_35.cpp new file mode 100644 index 00000000..97b92d78 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_35.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_35() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{2.6299974710e+03, 4.7905732240e+02, 1.2965160700e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{2.1983502550e+02, 5.1084932220e+01, 1.6614405460e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{2.1983502550e+02, 5.1084932220e+01, 1.6614405460e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{1.9501731090e+01, 5.9486495770e+00, 2.2951739400e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{1.9501731090e+01, 5.9486495770e+00, 2.2951739400e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{1.3960374880e+00, 5.1522563180e-01, 2.2752907130e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{1.3960374880e+00, 5.1522563180e-01, 2.2752907130e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{1.9501731090e+01, 5.9486495770e+00, 2.2951739400e+00})); + return abs_t(name, 35, r0, shells.begin(), shells.end()); +} // sto_dash_3g_35 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_36.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_36.cpp new file mode 100644 index 00000000..e462fa86 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_36.cpp @@ -0,0 +1,83 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_36() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{2.7821600550e+03, 5.0677392700e+02, 1.3715280190e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{2.3395141180e+02, 5.4365276810e+01, 1.7681275330e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{2.3395141180e+02, 5.4365276810e+01, 1.7681275330e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{2.1456846710e+01, 6.5450221560e+00, 2.5252730210e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{2.1456846710e+01, 6.5450221560e+00, 2.5252730210e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{1.5900493360e+00, 5.8682820530e-01, 2.5914952270e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{1.5900493360e+00, 5.8682820530e-01, 2.5914952270e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{2.1456846710e+01, 6.5450221560e+00, 2.5252730210e+00})); + return abs_t(name, 36, r0, shells.begin(), shells.end()); +} // sto_dash_3g_36 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_37.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_37.cpp new file mode 100644 index 00000000..c0d1a639 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_37.cpp @@ -0,0 +1,91 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_37() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{2.9386015290e+03, 5.3526993680e+02, 1.4486493420e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{2.4850703690e+02, 5.7747691050e+01, 1.8781341420e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{2.4850703690e+02, 5.7747691050e+01, 1.8781341420e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{2.3505340970e+01, 7.1698782010e+00, 2.7663619090e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{2.3505340970e+01, 7.1698782010e+00, 2.7663619090e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{2.2477968200e+00, 8.2957839350e-01, 3.6635056530e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{2.2477968200e+00, 8.2957839350e-01, 3.6635056530e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{4.8699399190e-01, 2.6221615650e-01, 1.1582548750e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{4.8699399190e-01, 2.6221615650e-01, 1.1582548750e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{2.3505340970e+01, 7.1698782010e+00, 2.7663619090e+00})); + return abs_t(name, 37, r0, shells.begin(), shells.end()); +} // sto_dash_3g_37 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_38.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_38.cpp new file mode 100644 index 00000000..215c1288 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_38.cpp @@ -0,0 +1,91 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_38() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{3.1009839510e+03, 5.6484809780e+02, 1.5286993890e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{2.6350190070e+02, 6.1232174930e+01, 1.9914603720e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{2.6350190070e+02, 6.1232174930e+01, 1.9914603720e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{2.5578866920e+01, 7.8023697070e+00, 3.0103967940e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{2.5578866920e+01, 7.8023697070e+00, 3.0103967940e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.0884412140e-01, 1.9606411650e-02, 1.1310344420e+00}, + doubles_t{2.4610324030e+00, 9.0827573420e-01, 4.0110414070e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2154686000e-01, 5.7152276040e-01, 5.4989494710e-01}, + doubles_t{2.4610324030e+00, 9.0827573420e-01, 4.0110414070e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{4.3708048030e-01, 2.3534081640e-01, 1.0395417710e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{4.3708048030e-01, 2.3534081640e-01, 1.0395417710e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{2.5578866920e+01, 7.8023697070e+00, 3.0103967940e+00})); + return abs_t(name, 38, r0, shells.begin(), shells.end()); +} // sto_dash_3g_38 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_39.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_39.cpp new file mode 100644 index 00000000..2392fc42 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_39.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_39() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{3.2660268690e+03, 5.9491087120e+02, 1.6100609860e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{2.7793772440e+02, 6.4586749890e+01, 2.1005615610e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{2.7793772440e+02, 6.4586749890e+01, 2.1005615610e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{2.8962384170e+01, 8.8344503110e+00, 3.4086055770e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{2.8962384170e+01, 8.8344503110e+00, 3.4086055770e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{2.5272748840e+00, 9.8410774010e-01, 4.3320664990e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{2.5272748840e+00, 9.8410774010e-01, 4.3320664990e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{4.3708048030e-01, 2.3534081640e-01, 1.0395417710e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{4.3708048030e-01, 2.3534081640e-01, 1.0395417710e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{2.8962384170e+01, 8.8344503110e+00, 3.4086055770e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{4.5763239180e-01, 1.7819968130e-01, 7.8443938420e-02})); + return abs_t(name, 39, r0, shells.begin(), shells.end()); +} // sto_dash_3g_39 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_4.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_4.cpp new file mode 100644 index 00000000..62c1c677 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_4.cpp @@ -0,0 +1,63 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_4() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{3.0167870690e+01, 5.4951153060e+00, 1.4871926530e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{1.3148331100e+00, 3.0553893830e-01, 9.9370745600e-02})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{1.3148331100e+00, 3.0553893830e-01, 9.9370745600e-02})); + return abs_t(name, 4, r0, shells.begin(), shells.end()); +} // sto_dash_3g_4 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_40.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_40.cpp new file mode 100644 index 00000000..f8f67042 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_40.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_40() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{3.4353486770e+03, 6.2575304980e+02, 1.6935319580e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{2.9378302920e+02, 6.8268857970e+01, 2.2203151440e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{2.9378302920e+02, 6.8268857970e+01, 2.2203151440e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{3.0732931030e+01, 9.3745235380e+00, 3.6169826180e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{3.0732931030e+01, 9.3745235380e+00, 3.6169826180e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{2.8276078150e+00, 1.1010558270e+00, 4.8468748560e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{2.8276078150e+00, 1.1010558270e+00, 4.8468748560e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{4.8699399190e-01, 2.6221615650e-01, 1.1582548750e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{4.8699399190e-01, 2.6221615650e-01, 1.1582548750e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{3.0732931030e+01, 9.3745235380e+00, 3.6169826180e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{8.8783018870e-01, 3.4571647360e-01, 1.5218524280e-01})); + return abs_t(name, 40, r0, shells.begin(), shells.end()); +} // sto_dash_3g_40 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_41.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_41.cpp new file mode 100644 index 00000000..1d1df1c8 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_41.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_41() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{3.6107428640e+03, 6.5770132010e+02, 1.7799964450e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{3.1006757280e+02, 7.2053035690e+01, 2.3433883480e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{3.1006757280e+02, 7.2053035690e+01, 2.3433883480e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{3.3019978580e+01, 1.0072145940e+01, 3.8861470280e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{3.3019978580e+01, 1.0072145940e+01, 3.8861470280e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{3.1447984300e+00, 1.2245682080e+00, 5.3905793990e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{3.1447984300e+00, 1.2245682080e+00, 5.3905793990e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{4.8699399190e-01, 2.6221615650e-01, 1.1582548750e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{4.8699399190e-01, 2.6221615650e-01, 1.1582548750e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{3.3019978580e+01, 1.0072145940e+01, 3.8861470280e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{1.3448788660e+00, 5.2368885940e-01, 2.3052912510e-01})); + return abs_t(name, 41, r0, shells.begin(), shells.end()); +} // sto_dash_3g_41 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_42.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_42.cpp new file mode 100644 index 00000000..2d84297e --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_42.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_42() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{3.7886661150e+03, 6.9011026230e+02, 1.8677076910e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{3.2643095670e+02, 7.5855534200e+01, 2.4670574010e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{3.2643095670e+02, 7.5855534200e+01, 2.4670574010e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{3.5469481290e+01, 1.0819322340e+01, 4.1744309120e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{3.5469481290e+01, 1.0819322340e+01, 4.1744309120e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{3.4968951880e+00, 1.3616728610e+00, 5.9941174560e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{3.4968951880e+00, 1.3616728610e+00, 5.9941174560e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{5.1296250810e-01, 2.7619859700e-01, 1.2200177730e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{5.1296250810e-01, 2.7619859700e-01, 1.2200177730e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{3.5469481290e+01, 1.0819322340e+01, 4.1744309120e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{1.7021123150e+00, 6.6279371270e-01, 2.9176342400e-01})); + return abs_t(name, 42, r0, shells.begin(), shells.end()); +} // sto_dash_3g_42 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_43.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_43.cpp new file mode 100644 index 00000000..20e9061e --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_43.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_43() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{3.9708682570e+03, 7.2329860980e+02, 1.9575283110e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{3.4358463230e+02, 7.9841679520e+01, 2.5966992190e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{3.4358463230e+02, 7.9841679520e+01, 2.5966992190e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{3.8089919830e+01, 1.1618639620e+01, 4.4828323670e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{3.8089919830e+01, 1.1618639620e+01, 4.4828323670e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{3.8297527080e+00, 1.4912858540e+00, 6.5646770400e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{3.8297527080e+00, 1.4912858540e+00, 6.5646770400e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{4.6169998260e-01, 2.4859689630e-01, 1.0980962070e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{4.6169998260e-01, 2.4859689630e-01, 1.0980962070e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{3.8089919830e+01, 1.1618639620e+01, 4.4828323670e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{2.1013732280e+00, 8.1826384280e-01, 3.6020175800e-01})); + return abs_t(name, 43, r0, shells.begin(), shells.end()); +} // sto_dash_3g_43 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_44.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_44.cpp new file mode 100644 index 00000000..748ae050 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_44.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_44() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{4.1592742100e+03, 7.5761698940e+02, 2.0504072390e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{3.6079865610e+02, 8.3841848430e+01, 2.7267971270e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{3.6079865610e+02, 8.3841848430e+01, 2.7267971270e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{4.0717516780e+01, 1.2420140440e+01, 4.7920763020e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{4.0717516780e+01, 1.2420140440e+01, 4.7920763020e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{4.1975163710e+00, 1.6344911180e+00, 7.1950701390e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{4.1975163710e+00, 1.6344911180e+00, 7.1950701390e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{4.1313548480e-01, 2.2244791670e-01, 9.8259156620e-02})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{4.1313548480e-01, 2.2244791670e-01, 9.8259156620e-02})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{4.0717516780e+01, 1.2420140440e+01, 4.7920763020e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{2.3908957610e+00, 9.3100241670e-01, 4.0982955580e-01})); + return abs_t(name, 44, r0, shells.begin(), shells.end()); +} // sto_dash_3g_44 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_45.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_45.cpp new file mode 100644 index 00000000..5b3965d5 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_45.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_45() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{4.3500777940e+03, 7.9237210050e+02, 2.1444681330e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{3.7843342640e+02, 8.7939789810e+01, 2.8600748990e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{3.7843342640e+02, 8.7939789810e+01, 2.8600748990e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{4.3521794550e+01, 1.3275534540e+01, 5.1221139390e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{4.3521794550e+01, 1.3275534540e+01, 5.1221139390e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{4.5408574080e+00, 1.7681863380e+00, 7.7835997890e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{4.5408574080e+00, 1.7681863380e+00, 7.7835997890e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{4.1313548480e-01, 2.2244791670e-01, 9.8259156620e-02})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{4.1313548480e-01, 2.2244791670e-01, 9.8259156620e-02})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{4.3521794550e+01, 1.3275534540e+01, 5.1221139390e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{2.7790660940e+00, 1.0821539320e+00, 4.7636682500e-01})); + return abs_t(name, 45, r0, shells.begin(), shells.end()); +} // sto_dash_3g_45 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_46.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_46.cpp new file mode 100644 index 00000000..d49e0e5b --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_46.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_46() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{4.5451602690e+03, 8.2790661680e+02, 2.2406384020e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{3.9648894330e+02, 9.2135503650e+01, 2.9965325350e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{3.9648894330e+02, 9.2135503650e+01, 2.9965325350e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{4.6419450970e+01, 1.4159412110e+01, 5.4631413830e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{4.6419450970e+01, 1.4159412110e+01, 5.4631413830e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{4.9191045890e+00, 1.9154738300e+00, 8.4319629540e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{4.9191045890e+00, 1.9154738300e+00, 8.4319629540e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{4.3708048030e-01, 2.3534081640e-01, 1.0395417710e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{4.3708048030e-01, 2.3534081640e-01, 1.0395417710e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{4.6419450970e+01, 1.4159412110e+01, 5.4631413830e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{3.0259774480e+00, 1.1782999340e+00, 5.1869053160e-01})); + return abs_t(name, 46, r0, shells.begin(), shells.end()); +} // sto_dash_3g_46 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_47.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_47.cpp new file mode 100644 index 00000000..57dc8d4d --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_47.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_47() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{4.7445216340e+03, 8.6422053830e+02, 2.3389180450e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{4.1496520690e+02, 9.6428989950e+01, 3.1361700350e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{4.1496520690e+02, 9.6428989950e+01, 3.1361700350e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{4.9410486050e+01, 1.5071773140e+01, 5.8151586340e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{4.9410486050e+01, 1.5071773140e+01, 5.8151586340e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{5.2902304500e+00, 2.0599883160e+00, 9.0681192810e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{5.2902304500e+00, 2.0599883160e+00, 9.0681192810e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{4.3708048030e-01, 2.3534081640e-01, 1.0395417710e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{4.3708048030e-01, 2.3534081640e-01, 1.0395417710e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{4.9410486050e+01, 1.5071773140e+01, 5.8151586340e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{3.2833956680e+00, 1.2785372540e+00, 5.6281524690e-01})); + return abs_t(name, 47, r0, shells.begin(), shells.end()); +} // sto_dash_3g_47 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_48.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_48.cpp new file mode 100644 index 00000000..be19fd28 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_48.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_48() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{4.9502619050e+03, 9.0169638560e+02, 2.4403423130e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{4.3344693850e+02, 1.0072374690e+02, 3.2758488610e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{4.3344693850e+02, 1.0072374690e+02, 3.2758488610e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{5.2592792350e+01, 1.6042478000e+01, 6.1896867440e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{5.2592792350e+01, 1.6042478000e+01, 6.1896867440e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{5.6748517960e+00, 2.2097578750e+00, 9.7274085660e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{5.6748517960e+00, 2.2097578750e+00, 9.7274085660e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{5.9491509810e-01, 3.2032500000e-01, 1.4149318550e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{5.9491509810e-01, 3.2032500000e-01, 1.4149318550e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{5.2592792350e+01, 1.6042478000e+01, 6.1896867440e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{3.6429639760e+00, 1.4185512900e+00, 6.2444977000e-01})); + return abs_t(name, 48, r0, shells.begin(), shells.end()); +} // sto_dash_3g_48 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_49.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_49.cpp new file mode 100644 index 00000000..e2861f8b --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_49.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_49() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{5.1582247140e+03, 9.3957707070e+02, 2.5428622310e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{4.5233132230e+02, 1.0511207160e+02, 3.4185707990e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{4.5233132230e+02, 1.0511207160e+02, 3.4185707990e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{5.5975397690e+01, 1.7074280440e+01, 6.5877882040e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{5.5975397690e+01, 1.7074280440e+01, 6.5877882040e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{5.0485491800e+00, 1.9658788820e+00, 8.6538472370e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{5.0485491800e+00, 1.9658788820e+00, 8.6538472370e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{5.6692306120e-01, 3.0525301870e-01, 1.3483562640e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{5.6692306120e-01, 3.0525301870e-01, 1.3483562640e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{5.5975397690e+01, 1.7074280440e+01, 6.5877882040e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{5.0485491800e+00, 1.9658788820e+00, 8.6538472370e-01})); + return abs_t(name, 49, r0, shells.begin(), shells.end()); +} // sto_dash_3g_49 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_5.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_5.cpp new file mode 100644 index 00000000..ef67c697 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_5.cpp @@ -0,0 +1,63 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_5() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{4.8791113180e+01, 8.8873621720e+00, 2.4052670400e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{2.2369561420e+00, 5.1982049990e-01, 1.6906176000e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{2.2369561420e+00, 5.1982049990e-01, 1.6906176000e-01})); + return abs_t(name, 5, r0, shells.begin(), shells.end()); +} // sto_dash_3g_5 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_50.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_50.cpp new file mode 100644 index 00000000..7ef4cbd5 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_50.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_50() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{5.3704664130e+03, 9.7823716110e+02, 2.6474915220e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{4.7205153220e+02, 1.0969462430e+02, 3.5676096360e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{4.7205153220e+02, 1.0969462430e+02, 3.5676096360e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{5.9151411880e+01, 1.8043066000e+01, 6.9615757900e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{5.9151411880e+01, 1.8043066000e+01, 6.9615757900e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{5.5831385290e+00, 2.1740452040e+00, 9.5702005090e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{5.5831385290e+00, 2.1740452040e+00, 9.5702005090e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{6.2358164200e-01, 3.3576016160e-01, 1.4831116780e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{6.2358164200e-01, 3.3576016160e-01, 1.4831116780e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{5.9151411880e+01, 1.8043066000e+01, 6.9615757900e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{5.5831385290e+00, 2.1740452040e+00, 9.5702005090e-01})); + return abs_t(name, 50, r0, shells.begin(), shells.end()); +} // sto_dash_3g_50 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_51.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_51.cpp new file mode 100644 index 00000000..1285f067 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_51.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_51() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{5.5869870020e+03, 1.0176766570e+03, 2.7542301890e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{4.9219248880e+02, 1.1437494940e+02, 3.7198283360e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{4.9219248880e+02, 1.1437494940e+02, 3.7198283360e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{6.2521797750e+01, 1.9071141120e+01, 7.3582391310e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{6.2521797750e+01, 1.9071141120e+01, 7.3582391310e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{6.1206931490e+00, 2.3833661870e+00, 1.0491636630e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{6.1206931490e+00, 2.3833661870e+00, 1.0491636630e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{6.5292269280e-01, 3.5155850340e-01, 1.5528957320e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{6.5292269280e-01, 3.5155850340e-01, 1.5528957320e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{6.2521797750e+01, 1.9071141120e+01, 7.3582391310e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{6.1206931490e+00, 2.3833661870e+00, 1.0491636630e+00})); + return abs_t(name, 51, r0, shells.begin(), shells.end()); +} // sto_dash_3g_51 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_52.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_52.cpp new file mode 100644 index 00000000..8be485d8 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_52.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_52() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{5.8100615910e+03, 1.0583099720e+03, 2.8641997970e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{5.1275419200e+02, 1.1915304710e+02, 3.8752269000e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{5.1275419200e+02, 1.1915304710e+02, 3.8752269000e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{6.5985562270e+01, 2.0127699700e+01, 7.7658922790e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{6.5985562270e+01, 2.0127699700e+01, 7.7658922790e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{6.7079569210e+00, 2.6120436550e+00, 1.1498280480e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{6.7079569210e+00, 2.6120436550e+00, 1.1498280480e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{7.0127134830e-01, 3.7759126530e-01, 1.6678870200e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{7.0127134830e-01, 3.7759126530e-01, 1.6678870200e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{6.5985562270e+01, 2.0127699700e+01, 7.7658922790e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{6.7079569210e+00, 2.6120436550e+00, 1.1498280480e+00})); + return abs_t(name, 52, r0, shells.begin(), shells.end()); +} // sto_dash_3g_52 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_53.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_53.cpp new file mode 100644 index 00000000..6debb01a --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_53.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_53() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{6.0351836230e+03, 1.0993162310e+03, 2.9751787370e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{5.3373664180e+02, 1.2402891710e+02, 4.0338053280e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{5.3373664180e+02, 1.2402891710e+02, 4.0338053280e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{6.9542705450e+01, 2.1212741750e+01, 8.1845352340e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{6.9542705450e+01, 2.1212741750e+01, 8.1845352340e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{7.2959911960e+00, 2.8410211540e+00, 1.2506245060e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{7.2959911960e+00, 2.8410211540e+00, 1.2506245060e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{7.9003645820e-01, 4.2538578920e-01, 1.8790038360e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{7.9003645820e-01, 4.2538578920e-01, 1.8790038360e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{6.9542705450e+01, 2.1212741750e+01, 8.1845352340e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{7.2959911960e+00, 2.8410211540e+00, 1.2506245060e+00})); + return abs_t(name, 53, r0, shells.begin(), shells.end()); +} // sto_dash_3g_53 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_54.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_54.cpp new file mode 100644 index 00000000..8607bed2 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_54.cpp @@ -0,0 +1,95 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_54() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{6.2645845460e+03, 1.1411018950e+03, 3.0882670520e+02})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{5.5513983810e+02, 1.2900255970e+02, 4.1955636200e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{5.5513983810e+02, 1.2900255970e+02, 4.1955636200e+01})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-2.2776350230e-01, 2.1754360440e-01, 9.1667696110e-01}, + doubles_t{7.3077735040e+01, 2.2291038450e+01, 8.6005756220e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{4.9515111550e-03, 5.7776646910e-01, 4.8464603660e-01}, + doubles_t{7.3077735040e+01, 2.2291038450e+01, 8.6005756220e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.3061006260e-01, 5.7610953380e-02, 1.1155787450e+00}, + doubles_t{7.9087282800e+00, 3.0796177990e+00, 1.3556553370e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-1.2839276340e-01, 5.8520476410e-01, 5.4394420400e-01}, + doubles_t{7.9087282800e+00, 3.0796177990e+00, 1.3556553370e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-3.8426426080e-01, -1.9725674380e-01, 1.3754955120e+00}, + doubles_t{8.9101014330e-01, 4.7975387590e-01, 2.1191572360e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{-3.4816915260e-01, 6.2903236900e-01, 6.6628327430e-01}, + doubles_t{8.9101014330e-01, 4.7975387590e-01, 2.1191572360e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{2.1976795080e-01, 6.5554736270e-01, 2.8657325900e-01}, + doubles_t{7.3077735040e+01, 2.2291038450e+01, 8.6005756220e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 2, + doubles_t{1.2506621380e-01, 6.6867855770e-01, 3.0524682450e-01}, + doubles_t{7.9087282800e+00, 3.0796177990e+00, 1.3556553370e+00})); + return abs_t(name, 54, r0, shells.begin(), shells.end()); +} // sto_dash_3g_54 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_6.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_6.cpp new file mode 100644 index 00000000..bf1cbc03 --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_6.cpp @@ -0,0 +1,63 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_6() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{7.1616837350e+01, 1.3045096320e+01, 3.5305121600e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{2.9412493550e+00, 6.8348309640e-01, 2.2228991590e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{2.9412493550e+00, 6.8348309640e-01, 2.2228991590e-01})); + return abs_t(name, 6, r0, shells.begin(), shells.end()); +} // sto_dash_3g_6 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_7.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_7.cpp new file mode 100644 index 00000000..bbeaa1bc --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_7.cpp @@ -0,0 +1,63 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_7() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{9.9106168960e+01, 1.8052312390e+01, 4.8856602380e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{3.7804558790e+00, 8.7849664490e-01, 2.8571437440e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{3.7804558790e+00, 8.7849664490e-01, 2.8571437440e-01})); + return abs_t(name, 7, r0, shells.begin(), shells.end()); +} // sto_dash_3g_7 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_8.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_8.cpp new file mode 100644 index 00000000..1aa3733e --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_8.cpp @@ -0,0 +1,63 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_8() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{1.3070932140e+02, 2.3808866050e+01, 6.4436083130e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{5.0331513190e+00, 1.1695961250e+00, 3.8038896000e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{5.0331513190e+00, 1.1695961250e+00, 3.8038896000e-01})); + return abs_t(name, 8, r0, shells.begin(), shells.end()); +} // sto_dash_3g_8 + +} // namespace chemcache diff --git a/src/chemcache/bases/sto_dash_3g/sto_dash_3g_9.cpp b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_9.cpp new file mode 100644 index 00000000..4a25bcde --- /dev/null +++ b/src/chemcache/bases/sto_dash_3g/sto_dash_3g_9.cpp @@ -0,0 +1,63 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +/* + * This file is autogenerated by: generate_basis.py + * + * NOTE: Any modifications made in this file will be lost next time + * generate_basis.py is run. + */ + +#include "sto_dash_3g.hpp" +#include +#include + +namespace chemcache { + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t sto_dash_3g_9() { + // Basis Set name and origin point + std::string name("sto-3g"); + center_t r0(0.0, 0.0, 0.0); + + auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) { + return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); + }; + + shells_t shells; + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{1.5432896730e-01, 5.3532814230e-01, 4.4463454220e-01}, + doubles_t{1.6667913400e+02, 3.0360812330e+01, 8.2168206720e+00})); + shells.emplace_back(make_shell( + pure_t::pure, 0, + doubles_t{-9.9967229190e-02, 3.9951282610e-01, 7.0011546890e-01}, + doubles_t{6.4648032490e+00, 1.5022812450e+00, 4.8858848640e-01})); + shells.emplace_back(make_shell( + pure_t::pure, 1, + doubles_t{1.5591627500e-01, 6.0768371860e-01, 3.9195739310e-01}, + doubles_t{6.4648032490e+00, 1.5022812450e+00, 4.8858848640e-01})); + return abs_t(name, 9, r0, shells.begin(), shells.end()); +} // sto_dash_3g_9 + +} // namespace chemcache diff --git a/src/chemcache/molecules/molecules.cpp b/src/chemcache/molecules/molecules.cpp index 387ea22d..c0ecbb40 100644 --- a/src/chemcache/molecules/molecules.cpp +++ b/src/chemcache/molecules/molecules.cpp @@ -60,17 +60,12128 @@ MODULE_RUN(default_molecules) { atom_t atm; molecule_t mol; - if(name == "water") { + if(name == "acetic_acid") { + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.76677123096111, -0.13152424505839222, + 1.3443440795192563); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.7629540043085528, -0.2570013983899619, + -0.4669488642805851); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.3961978910767603, 1.3245020597906194, + -1.651422956271968); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.327979137533543, -2.0231301258550967, + -1.3953664159643222); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -0.036471521977399, -0.15968101591141012, + -0.072943043954798); + mol.push_back(atm); + atm = atoms_mod.run_as(z_t{8}); - translate(atm, 0.0, -0.1432223429807816, 0.0); + translate(atm, -1.6355493404890586, -1.7181299368834801, + -0.6300313692883329); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -0.9025284402282778, 1.964926867984429, + 1.0642881439207832); mol.push_back(atm); atm = atoms_mod.run_as(z_t{1}); - translate(atm, 1.6380335020342418, 1.1365568803584036, 0.0); + translate(atm, -2.6907668468196078, 1.8789447824936696, + 1.24381117956083); mol.push_back(atm); + } else if(name == "benzene") { atm = atoms_mod.run_as(z_t{1}); - translate(atm, -1.6380335020342418, 1.1365568803584036, 0.0); + translate(atm, -0.40558978041498167, 1.8488416039910807, + 0.6261763483124835); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -0.7242337200952417, 1.2532030688990514, + -1.3291129672323216); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.977285611701123, 0.07235723194376205, + -1.9927056956045204); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -4.431648966325258, -0.26142333421520086, + -0.559922899580483); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -3.3822706829434224, -0.6847008579311388, + -4.477398994671001); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -5.1551267999546475, -1.6140632676971918, + -4.999546468120489); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.534449525681243, -0.26095090517404285, + -6.29861294833516); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -1.853169054008088, -0.8567028232359499, + -8.253788880910088); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 0.7185834687629918, 0.9197815488113685, + -5.634982425639669); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 2.1727200574473713, 1.2530140972825883, + -7.068010884765108); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.1236252314902302, 1.676877433009562, + -3.150308023734835); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 2.896481348501455, 2.6060319739975055, + -2.6280282701538233); + mol.push_back(atm); + + } else if(name == "c240") { + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.311088854454061, 8.669955402698514, 8.68965002456631); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.088627688121244, 10.598108394119203, + 6.8231168978419445); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.736044446124192, 10.640640235836578, + 4.626743263161873); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.909900222986508, 11.754960504932159, + 2.299775123776409); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.263403756755736, 11.306867228542274, + -0.014157753505423486); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.460009826524056, 7.613362183000113, + 6.851086586794664); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -7.94663441551079, 9.09004875467705, 4.66520843569296); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -9.317237990853775, 8.624396235685401, + 2.3027174118447413); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.488064552704184, 9.686669942174687, + 0.022837219849578594); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.513949884727314, 7.14658528289051, 8.730853395819949); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 0.30025700139839, 9.104754525870215, 9.641369666276127); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 0.3421822442269171, 11.266066366831701, + 8.08613704221626); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.790668581579047, 12.01767262557164, + 6.722914698212329); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.066905400808799, 7.89239578215352, + 10.108233493329303); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.357685475641559, 4.051113042820969, + 11.516177860085415); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.1329094070070678, 5.600636834347481, + 11.488208171132696); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.573869004875468, 4.823311538606902, + 10.132773347443214); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -10.594994141879889, 5.941003061340187, + 6.800597150308024); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.531202993310405, 3.0050455421595674, + 9.701519331796364); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -10.607912241581316, 3.715448429645867, + 8.149198760346197); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.866963982009902, 8.45937488189274, 8.662428663214786); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.710852639933482, 10.414977890320873, 6.76746475679353); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.251351147057712, 10.373974828980687, + 4.577637098907744); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.380974337654484, 11.50092596092067, 2.210646660871537); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.636900487546771, 11.050092596092068, + -0.06101515552364035); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.4473222721947168, 11.930911977021053, + 6.715015684644167); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.6703579122415815, 7.786976076193357, + 10.08559847310934); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -9.536756869118259, -1.5021486072791868, + 8.728258815525908); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.332040137571337, -0.6925545183113496, + 6.844136210741148); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.871106239842778, -2.2252371593786613, + 4.670369250538569); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -12.701230205223176, -1.0831210552175063, + 2.326618541895008); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -12.70099965985109, -2.5064628292830418, + 0.03266941305415927); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.972806984390946, 1.9336029328394875, + 6.787274651347368); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.135184625269286, 0.35683132393514494, + 10.129369968630712); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.931977776937904, -0.40184058354435165, + 11.52785630598284); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 0.15472806984390944, 2.185012661098303, + 13.590494727691901); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.9617748214218227, 0.7212441891227939, + 13.605200498885068); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.236751199969765, 1.500071809214256, + 12.404433274122228); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 0.2412600627385767, 4.556413696662762, + 12.387017649948978); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.6002910162893538, 5.483856154805548, + 11.481664084054575); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 7.0297441324313095, 6.829143202690957, 8.62652972523527); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.910897993121432, 7.215471106239844, 6.751058241052195); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.435528553611247, 8.761245700895726, 4.541333761668997); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 9.740014739786083, 8.324976378547943, + 2.2195566725877773); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.888839336331683, 9.450829585396274, + -0.10143996371744964); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.706374012623304, -3.697080388525644, + 12.428914547035037); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.2670282323594997, -1.7812388979175329, + 13.662092293737482); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.192739710495484, -3.029439888128803, + 11.516841150459202); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.5743017498771685, -4.852114592388224, + 10.147622737064895); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.794693677009715, -4.085426508938357, + 8.71943573075324); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -9.821096791261953, -5.7630352621036325, + 6.866253448732001); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.085502097584945, -4.807536188064553, + 4.6614875845647985); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.066009675346763, -6.242238935711857, + 2.327803393930232); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.842934351260443, -5.116385728863524, + 0.03370875694470691); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.9744415888733515, 4.491794852413168, + 10.066856268188518); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.805691825087872, 3.834016780679542, 11.46545787822669); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.548686647265582, 1.2944215578820062, + 12.391112664877735); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.2514777580407426, 0.6291469821232851, + 13.646521032540914); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.3896065610945236, -1.8748667750103936, + 13.678383536792774); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 10.990175365660079, 5.472466835481311, + 6.655355455610568); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 9.64961638761858, -1.9486828678332515, + 8.631114176650668); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 11.460901772553763, -1.2026115877395216, + 6.741715484334254); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 11.889676480592616, -2.700549907403908, + 4.5548282248006355); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 12.678941003061341, -1.534298348388072, + 2.1856457160134553); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 12.604461619864697, -2.8816905400808803, + -0.07943988812880305); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 12.217353263539817, 1.4140292528062286, + 6.666975320306891); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 10.93302467969311, 3.223785857364224, 8.03262028043388); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.878084961638763, 2.5954193280169324, + 9.593359537397484); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.520505310102423, -10.872990286858915, + 6.749499225216373); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.8113628632979326, -11.065548584602594, + 6.812245360746816); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.5383347821157263, -12.04379795154768, + 4.610826183907178); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.8753751086586794, -12.453106693374655, + 2.290462602517102); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.541305415926528, -12.868415284024339, + -0.02113647530140973); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.498140519294002, -9.633153180392306, + 8.674309308741828); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.806374012623304, -7.715178200234325, + 10.114375070864357); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.480857175252278, -7.299323481613062, + 9.671041989493178); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.779893420008316, -9.023903019766431, + 8.13357080766469); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.905593559847311, -8.319987527873314, + 6.781305037983295); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.509250160625874, -5.1574757171472845, + 10.057052420726407); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.750058581201104, -4.493351978532824, + 8.620013983899618); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.334549680637968, -0.04466533126724367, + 10.058724819532106); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.137713065497563, -0.6954363354624136, + 11.463844060622094); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.219556672587777, -3.27914887183945, + 11.459979591065423); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.7260119430061605, -3.8339015079935, + 12.398637514645301); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.2102535999092936, -9.699068369930837, + 8.672982727994256); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.609518500321252, -7.84853924940474, 10.08135983975207); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.3267451528780378, -5.957179031709438, + 11.483738992403342); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.431155750406289, -5.893540950149288, + 11.498705544427228); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.291556748176425, -7.547705884576137, + 9.607373672474395); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.519658717260668, -9.32834007332099, 8.064885294228807); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.469352583241997, -11.204013757133678, + 6.796243244264712); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.1765750784232207, -12.089846555047433, + 4.612816055028535); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.526387996522922, -12.506595109414567, + 2.253870138705167); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.218730866623833, -12.863311160663669, + -0.016982879171548435); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.193692127442458, -11.121142144449905, + 6.717697191881779); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 9.69918364261688, -6.188289428927776, 6.754922710608867); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 11.019413054159266, -5.271746853622586, + 4.546005140027968); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 10.990060092974035, -6.666775010393439, + 2.2287274651347366); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 11.779700668959523, -5.518543784723535, + -0.09377149552137269); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.67701916172191, -8.701674288521865, 6.685458634113156); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.0133111606636684, 13.160886654824445, + 4.448803809667788); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.634731093389773, 13.088308326089424, 4.41841150459201); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.4477550171964175, 12.899988661703013, + 2.1248346498355946); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.163309270947504, 13.06896141199592, + -0.23837635587134814); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.9454155485846027, 12.731968328357082, + 2.111253259760384); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.589891908235383, 12.973891681469443, + -0.27159567632941534); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -12.847624626781059, 3.042820968290563, + 4.516593597641634); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.97228731244567, 5.541583204202729, + 4.5043954797989345); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -13.046844174005065, 1.6063570051778224, + 2.192250274008844); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -12.828738803431726, 2.8983861823954045, + -0.17998601610038173); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.238960278166221, 6.6999924411353415, + 2.193172455497184); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.895154767753885, 5.481607392569637, + -0.19022260856419368); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.845521372689823, -11.341180694659663, + 4.48747118182849); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.954410597528252, -9.735054234853925, + 4.492140670471295); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.550982652405609, -11.952159945576174, + 2.155398919082354); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.713284704637363, -11.332731773687591, + -0.2039778525265505); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -9.834447635965079, -8.665688423598775, + 2.1849843153558335); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.887917154843343, -9.65247174874334, + -0.19333686080350732); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.708940247174874, -10.105206168033561, + 4.422102120261537); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.517755773082884, -11.607326429570278, + 4.42100608488605); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 9.688775085982087, -9.061704901923731, + 2.0846384972977057); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.735063683434749, -9.966251559015836, + -0.2678748252012548); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.225582977436789, -12.096479458785291, + 2.121317888053215); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.446160096753468, -11.504327450017009, + -0.26747231565818813); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 12.315593937790544, 5.080515136626479, + 4.380840167806795); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 13.065529687440948, 2.5332797913753353, 4.3628179447447); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 11.61251559015836, 6.345755697494237, + 2.0485090139461053); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 12.155648361616086, 5.169326127215693, + -0.3072338334782116); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 13.110886654824446, 1.1626478702898824, + 2.062753694395102); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 12.903359915340717, 2.513037151819797, + -0.3251407838542651); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.529203673608224, 11.42794512264258, + -4.633517895612079); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.647031255905363, 9.87807551305794, + -4.604569333686081); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -9.564582939642465, 8.84279073283193, + -2.366816584149061); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.19596923542084, 12.032984995653653, + -2.3779470123587436); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.32647681318266, 11.147959106542197, + -6.937013870516649); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.847721002305455, 8.603548886957178, + -6.921501190521185); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.722540534411732, 9.313260138327225, + -8.385241316754223); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -12.993327412222685, -2.705999848822707, + -4.5949374503949505); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -12.189268301901055, -5.233425299520012, + -4.594706905022865); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.400638724063645, -6.421187497637855, + -2.3216315809365433); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -13.106041422578329, -1.2538795872859898, + -2.3423938924373564); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -12.330586945840736, -1.6556634793454026, + -6.904862239691599); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.008513171321667, -5.835496428436449, + -6.9574284742431685); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.019210854529652, -3.56646131751011, + -8.378897539589554); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.4479269813674, -9.166287463622963, -4.90534411731358); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.272083223099891, -10.809524169469746, + -4.914310820514759); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.398909633773007, -11.84068558902453, + -2.534288899807249); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -9.696847953437393, -8.555279866963982, + -2.500956196379304); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.92773725386447, -7.652636154049663, + -7.118615593937791); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.611574511508372, -10.831582826259496, + -7.1212385199743); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.759354095014929, -8.8936845685778, + -9.042732151630826); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.283481991004951, 5.173277523715938, + -4.8994047394081415); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -12.187711175781399, 2.6088835556899355, + -4.895050833364829); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -12.917895612079066, 1.4726784836917497, + -2.5061453569673837); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.095738690048755, 6.568736535772327, + -2.497206999508674); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -9.961464907970823, 6.078920216183529, + -7.097768245209569); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -11.682325484712196, 1.0110623984277562, + -7.096037265202767); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -9.866310140216939, 1.7402660720359804, + -9.014962772591558); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.4325976038399035, -13.160886654824445, + -4.6317302241203375); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.1983729543822519, -13.153821006084888, + -4.628298499565365); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.5589137911485693, -12.831189765297253, + -2.4058581201103593); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.84694432896179, -12.846126081862506, + -2.3757265958653013); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.2585698628066067, -12.259106542197364, + -6.93205336558449); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.0991723043198913, -12.285058014286255, + -6.957572092671682); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -0.0513549264900412, -11.616725877773158, + -8.404964284364489); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.107494614308932, -10.926391775955253, + -4.973855776862315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.356088665482446, -9.378109527948903, + -4.982389735061794); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 9.613082505007748, -8.873846328281493, + -2.6106428814392078); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.1493159227484036, -11.909686685059905, + -2.5585963188329113); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.499956536528214, -10.905285536112476, + -7.1620979628859756); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.86782002343248, -7.803730299708985, + -7.1974488831777474); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.966021013643751, -7.346352847802261, + -9.109569522657697); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 12.064847499905515, -5.490026078083073, + -4.706326769719189); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 12.844308174912129, -2.975547072829661, + -4.692947579273593); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 12.95967723647908, -1.5894024717487436, + -2.4737064892853096); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 11.352944177784497, -6.748578933444198, + -2.443488038096678); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 10.944240145130202, -5.996914093503156, + -7.004457840432368); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 12.273292641445256, -1.8483956309762273, + -7.014118069465966); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 10.986513095733022, -3.689986394043615, + -8.465459767942857); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 12.209482595714123, 2.3792150119052122, + -5.0198760346196005); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 11.438555878906989, 5.0000094485808235, + -5.01382138402812); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 11.375205034203862, 6.351005328999585, + -2.646398200990211); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 12.868991647454552, 1.161638761857969, + -2.6105276087531655); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 11.686448845383424, 0.8599682527684342, + -7.201976643108205); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 10.091422578328736, 5.97629729014702, + -7.220431611172002); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 9.061098303034886, 4.307196039154919, -9.12658263728788); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.92586454514532, 9.752961185229978, -4.717859707471938); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.784016780679543, 11.284808571752524, + -4.685305567103821); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.511854189500737, 11.812224573869004, + -2.452974413243131); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 9.910312181110397, 8.675029290600554, + -2.4582523904909483); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 9.034657394459353, 8.52047507464379, -7.019509429683661); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.516468876374769, 11.084751880267584, + -7.006967383498998); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.855209947465891, 9.279233909066859, + -8.469755092785064); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.4889130352621038, 12.312566612494805, + -4.97621981178427); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.238279980346952, 12.365478665104503, + -4.950383612381421); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.5391908235383047, 12.704229184776448, + -2.571140254733739); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.863524698590272, 12.560690124343324, + -2.5699006009297403); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.7616217544124875, 11.353233304357685, + -7.174439699157187); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.5910068407725158, 11.378636758758834, + -7.150160625873994); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.33109905892135, 9.891021958501833, + -9.070038550209759); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.810036282550361, 7.931956990060094, + -10.508144676669565); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.4286480970558224, 9.885428398654522, + -9.098267130277032); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.53097244793832, 7.507394459352206, + -10.071845118863147); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.7531917306020635, 5.053613137306777, + -10.524694810839412); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.470159492044296, -0.2613874296080729, + -10.527261045390983); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 9.894856192599871, 1.6691862882195094, + -9.133187195283268); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.905304433274122, -2.9864186099247894, + -10.072449828035829); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.960629653426055, -4.91730980006803, + -10.516648399410409); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.4426811292943804, -8.18841415019464, + -10.495109414565933); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.719273215163083, -8.956487395593182, + -9.104149816697532); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -0.016982879171548435, -9.426319966740996, + -10.021555992289958); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.4498885067462868, -8.159896443554178, + -10.455865678975018); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.9578328735024, -4.870626251936959, + -10.44433274122227); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.989060433122946, -7.263798707434144, + -9.043336860803509); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.904323670584679, -2.9230961109641336, + -9.981648966325258); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.44833138062663, -0.22675649117502553, + -10.423426811292945); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.710372652027666, 5.060072187157489, + -10.440785743981255); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -8.994548168865037, 4.354686496088288, + -9.025805963944217); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.461105861899544, 7.511576401224536, + -9.99782493669451); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.757470047998791, 7.921346233795684, + -10.4648909633773); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.757211156884236, 3.728827620091462, + -12.641658792849315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.4101062020484523, 6.000661400657622, + -11.828718016553914); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.3445840734721655, 3.145183113496353, + -11.84700102044673); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.3021202615367173, 1.7191295967345706, + -13.642023508069089); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.471208284515666, -1.5203994859972032, + -12.64886617030122); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.210435012661098, 0.4721701500434635, + -11.852161835292339); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.715524018292452, -4.16532748781133, + -11.840944480139083); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.1120620582788465, -0.7578064174760951, + -13.64732794134321); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 0.012341736271212066, -4.766361162553385, + -12.616916739105786); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.4441796742129336, -5.812630862844402, + -11.829844287388035); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.4250047242904116, -5.8003760535167626, + -11.790426697909975); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 0.00818814014135077, -2.2917589478060396, + -13.630488680600175); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.450619826902, -1.5236875921236632, + -12.585084470312559); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.693841415019465, -4.149816697532032, + -11.779872633130504); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.1919233531123625, 0.4715635511546166, + -11.766262897312824); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.100614157753505, -0.7643807400128501, + -13.61333194754148); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.7508673797195664, 3.7143523942703807, + -12.600049132620281); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.323045088627688, 3.1342832306587556, + -11.77632563588949); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.3927775048187763, 5.995702785441627, + -11.804325560300843); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.300534789674591, 1.7122378018821576, + -13.619388487849125); + mol.push_back(atm); + + } else if(name == "c60") { + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 0.0, 6.577625023621453, 1.314737877470804); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 0.0, -6.577625023621453, 1.314737877470804); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 0.0, 6.577625023621453, -1.314737877470804); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 0.0, -6.577625023621453, -1.314737877470804); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.2251672776748936, 5.727686817340036, + 2.689966929967119); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.2251672776748936, -5.727686817340036, + 2.689966929967119); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.2251672776748936, 5.727686817340036, + -2.689966929967119); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.2251672776748936, -5.727686817340036, + -2.689966929967119); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.2251672776748936, -5.727686817340036, + -2.689966929967119); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.2251672776748936, 5.727686817340036, + -2.689966929967119); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.2251672776748936, -5.727686817340036, + 2.689966929967119); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.2251672776748936, 5.727686817340036, + 2.689966929967119); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.375229052496315, 4.352457764843721, 4.915134188744851); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.375229052496315, -4.352457764843721, + 4.915134188744851); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.375229052496315, 4.352457764843721, + -4.915134188744851); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.375229052496315, -4.352457764843721, + -4.915134188744851); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.375229052496315, -4.352457764843721, + -4.915134188744851); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.375229052496315, 4.352457764843721, + -4.915134188744851); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.375229052496315, -4.352457764843721, + 4.915134188744851); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.375229052496315, 4.352457764843721, + 4.915134188744851); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.352457764843721, 4.915134188744851, 1.375229052496315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.352457764843721, -4.915134188744851, + 1.375229052496315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.352457764843721, 4.915134188744851, + -1.375229052496315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.352457764843721, -4.915134188744851, + -1.375229052496315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.352457764843721, -4.915134188744851, + -1.375229052496315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.352457764843721, 4.915134188744851, + -1.375229052496315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.352457764843721, -4.915134188744851, + 1.375229052496315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.352457764843721, 4.915134188744851, + 1.375229052496315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.689966929967119, 2.2251672776748936, + 5.727686817340036); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.689966929967119, -2.2251672776748936, + 5.727686817340036); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.689966929967119, 2.2251672776748936, + -5.727686817340036); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.689966929967119, -2.2251672776748936, + -5.727686817340036); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.689966929967119, -2.2251672776748936, + -5.727686817340036); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.689966929967119, 2.2251672776748936, + -5.727686817340036); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.689966929967119, -2.2251672776748936, + 5.727686817340036); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.689966929967119, 2.2251672776748936, + 5.727686817340036); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.915134188744851, 1.375229052496315, 4.352457764843721); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.915134188744851, -1.375229052496315, + 4.352457764843721); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.915134188744851, 1.375229052496315, + -4.352457764843721); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.915134188744851, -1.375229052496315, + -4.352457764843721); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.915134188744851, -1.375229052496315, + -4.352457764843721); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.915134188744851, 1.375229052496315, + -4.352457764843721); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.915134188744851, -1.375229052496315, + 4.352457764843721); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.915134188744851, 1.375229052496315, + 4.352457764843721); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.727686817340036, 2.689966929967119, + 2.2251672776748936); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.727686817340036, -2.689966929967119, + 2.2251672776748936); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.727686817340036, 2.689966929967119, + -2.2251672776748936); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.727686817340036, -2.689966929967119, + -2.2251672776748936); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.727686817340036, -2.689966929967119, + -2.2251672776748936); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.727686817340036, 2.689966929967119, + -2.2251672776748936); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.727686817340036, -2.689966929967119, + 2.2251672776748936); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -5.727686817340036, 2.689966929967119, + 2.2251672776748936); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.577625023621453, 1.314737877470804, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.577625023621453, -1.314737877470804, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -6.577625023621453, 1.314737877470804, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.577625023621453, -1.314737877470804, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.314737877470804, 0.0, 6.577625023621453); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.314737877470804, 0.0, 6.577625023621453); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.314737877470804, 0.0, -6.577625023621453); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.314737877470804, 0.0, -6.577625023621453); + mol.push_back(atm); + + } else if(name == "methane") { + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.462885974526626, 0.24657016516119282, + -3.428852186401603); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.5591103216296913, 0.24657016516119282, + -3.428852186401603); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.300899504894365, -0.9465777240258513, + -4.829793265051589); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.1339430817491216, 2.1386106806757628, + -3.670320117918289); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.021372689821989, -0.5143807400128501, + -1.6406893684568578); + mol.push_back(atm); + + } else if(name == "siosi7") { + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.047960996258363, -7.549416077705129, + 8.477266714539477); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.117011224914019, -7.24895120752863, 7.934918175290072); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 11.907101553346688, -7.390679919876035, + 7.524849767564913); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.685324464265468, -7.880116406515742, + 9.886994973355003); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.665709210476586, -7.402018216863827, + 10.580520805774974); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.599228995804831, -4.590120563891303, + 6.644242034846367); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.35496428436449, -9.488264862617635, 5.41592652783552); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.405986620809555, -4.680826939793643, + 6.324880003023546); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.096564496012699, -9.435352810007938, + 6.122680373407915); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 4.701613817604596, -11.865527797724782, + 4.393590082769569); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 4.809327638988624, -2.7211912770701843, + 4.425715257568314); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 13.800597150308024, -11.884424959371103, + 4.253751086586795); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.1561661438451947, -8.473487282210213, + 11.888204391700368); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.30258135228089, -8.375222041649346, + 11.27971578668884); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 13.817604595789714, -2.76276503269209, 4.48618617483654); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.691825087871802, -14.320269095581844, + 5.782531463774141); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 6.322990286858914, -3.3618050568804567, + 1.9029441777844966); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 6.247401640273631, -11.5896292376885, + 1.8311349635284782); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.746135530443329, -14.427982916965872, + 5.48017687743301); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.293624097660532, -16.10605087115915, + 8.622774859216145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.4169469745644205, -11.432782796024037, + 12.39275860765713); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.704221625911789, -14.96277259155675, + 10.325409123549644); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.906761404437054, -3.1237008201368157, + 1.649722211723799); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.478287161268378, 0.08692694357307533, + 5.300653841792963); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.909482595714124, -15.28213462337957, + 10.574851657281076); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.132506897464005, -7.196039154918931, + 14.055708832533353); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.347556596999131, -16.164632072262748, + 8.065308590649684); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.22835330133414, -16.10605087115915, + 7.936807891454705); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.156203938168487, 0.04913262028043388, + 5.355455610567293); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.875165350164405, -11.330738123133907, + 11.455459389999623); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -0.21542764276805626, -7.974602214747345, + 10.125099210098643); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.735326353981634, -11.604746967005557, + 4.832004232964209); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.2865943535281, -11.961903322121017, + 1.2831172757851772); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.7838920594126761, -7.056200158736158, + 14.535696738349902); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.54756415586379, -7.075097320382479, + 9.758494274160022); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.77878982576817, -3.233304357685476, + 4.633584035677841); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.8670395706564875, -2.9668543784723536, + 3.862579840507956); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.77822291091878, -12.116860047620849, + 3.764314599947088); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.861899542688688, -7.447371404814997, + -0.7974602214747345); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.107071317888053, -7.451150837144262, + -0.6821875354321781); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.617786008541517, -10.380210892323975, + -0.9089534751880268); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.632903737858574, -4.522090781964549, + -0.8692694357307533); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.2808874107109114, -14.376960580520805, + 11.776711137987075); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.306360784610153, -14.286254204618466, + 11.703012207566424); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.404096904644923, -4.510752484976757, + -0.9769832571147814); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.451339808760725, -10.37643145999471, + -1.1640651574133565); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.505272308099325, -10.722249518122378, + -1.7083034128273935); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.509051740428589, -4.1838315884954085, + -1.7612154654370915); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.1882913186439397, -7.4322536754979405, + 7.914131297479119); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.7442080199554029, -4.673268075135114, + 6.802978192675461); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.340867001776333, 2.8912657318870707, + 4.009977701349257); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.406137798102725, 2.8912657318870707, + 4.694054952946067); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.8575909898333272, -9.435352810007938, + 5.678597074719377); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.286934502437735, 2.8345742469481086, + 4.5655542537510865); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 0.03968403945727352, -14.906081106617787, + 9.832193204580673); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 17.42507275407234, -7.078876752711743, + 16.763672096451113); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -1.2094183453645264, -11.920329566499111, + 4.132809252050342); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 21.024982047696437, -7.120450508333648, + 8.018065686533884); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.090933141842097, -15.076155561434673, + 14.611285384935185); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.478287161268378, -18.948183982765787, + 7.275407233833479); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -1.097925091651234, -2.9177217581919197, + 3.991080539702937); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 19.738085339581996, -11.869307230054046, + 4.752636154049663); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.156203938168487, -18.910389659473147, + 7.330209002607809); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 0.8069088022978949, -7.128009372992176, + 17.383498998450435); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.960731698098947, -9.518500321251748, + 6.192599871499302); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 19.736195623417366, -2.6985146830945994, + 4.506973052647492); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.36116255338448, -4.6392531841717375, + 18.17340035526664); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.7933406402358365, -15.91329982236668, + 14.320269095581844); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.890245285158169, 4.571223402244983, 7.152575683132394); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 21.14592388223289, -4.582561699232775, + 6.383461204127141); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.0295551608148457, -9.480705997959108, + 18.823462715900074); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.776900109603538, -9.563853509202918, + 18.30945991912015); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.604255640802755, -15.78290940700707, + 10.446350958086095); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.864129407762954, -3.0934653615027026, + -2.81756680146642); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.875467704750747, -11.778600854151707, + -2.9120526096980233); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.944555727729695, 4.677047507464379, + 6.848331380626631); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.647832495559167, -4.563664537586455, + 18.713859178351413); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 14.112400317472316, -3.2484220870025324, + -3.104803658490495); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.273328546052383, -14.358063418874485, + 5.542537510865868); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.947995011149327, -11.387429608072868, + -3.5791224158131447); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.57900903284327, -14.435541781624401, + 6.082996333950641); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.9955402698514686, -0.12094183453645263, + 5.155145697116294); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.932159189689709, 4.034544011489474, + 2.3073434370157604); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.5435579575947695, -3.9211610416115503, + 1.980422540534412); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.72500850372274, 3.7151819796666543, + 2.056011187119695); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.412714010355646, -6.880456555425376, + 16.395177444347862); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.312559053630146, 0.14739786084130163, + 5.3157715711100195); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.981291809970143, -7.609886994973356, + 9.051740428587626); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.1788427378207795, -15.981329604293437, + 8.08042631996674); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.713178880532144, -11.943006160474697, + 1.904833893949129); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.503873918137496, -11.801277448127292, + 1.4248459881325826); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.72451717751994, -3.0859064968441743, + 1.6894062511810728); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.2147473449487887, -14.41664461997808, + 19.01432404852791); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.195850183302468, -7.394459352205299, + 17.46286707736498); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.7593257492724594, -7.668468196076949, + -1.175403454401149); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.653199289466722, -11.387429608072868, + 21.6826032729884); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.511848520352245, -7.218715748894516, + 9.718810234702747); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 17.53656600778563, -16.079594844854306, + 16.62194338410371); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 20.824672134245436, -16.278015042140673, + 8.452700404399259); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -0.030235458634113158, -3.214407196039155, + -2.1845118863146755); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.0956952265769684, -11.876866094712575, + 20.648928530934654); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.446199780792924, -11.566952643712916, + 20.54499414187989); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 0.8069088022978949, -16.300691636116255, + 17.137835897048266); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 4.8187762198117845, -21.760081635738313, + 8.14467666956423); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 13.825163460448241, -21.71850788011641, + 8.205147586832458); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.45564836161609, -3.015986998752788, + 20.711289164367514); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.3300200309913452, -4.711062398427756, + -0.9278506368343475); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.713859178351413, -11.022714388298878, + -2.505763634302128); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 21.348123511848524, -7.564533807022186, + -0.23810423674364112); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.892172795646093, -14.324048527911108, + 19.433841037076235); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.817604595789714, -3.2484220870025324, + 22.156922030311048); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.7277296949998115, -22.121017423183037, + 10.981140632676972); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.580671983068143, -11.778600854151707, + 22.34967307910352); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.190181034808572, -2.7211912770701843, + -4.178162440001512); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -0.08692694357307533, -11.924108998828375, + -2.87236857024075); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 4.833893949128841, 7.11289164367512, 8.377111757813976); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 1.8953853131259684, -2.7211912770701843, + 21.083563248800033); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.3904909482595715, -11.876866094712575, + -4.612797157866888); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.3478967459087645, 7.037302997089838, + 11.347745568615595); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.569333686080351, -3.0934653615027026, + 22.446048603499754); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.313390528742584, -22.361011376091312, + 10.727918666616274); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.331909747155977, -10.62398427756151, + -1.3511470577119318); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 0.030235458634113158, 3.214407196039155, + 2.1845118863146755); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.214256018745985, -4.1838315884954085, + 23.50051022336445); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.21047658641672, -10.722249518122378, + 23.55342227597415); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.968970860576743, -4.093125212593069, + -2.7986696398200994); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 21.087342681129297, -10.525719037000643, + -0.7426584527004044); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 13.9347669979969, 7.131788805321441, 8.237272761631203); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.387089459163233, 7.409577081522356, + 10.799727880872293); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 21.212063947995013, -4.620356022525416, + -0.8541517064136968); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.6780679541932804, -18.84991874220492, + 7.3150912732907525); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -5.6426924675913686, -7.037302997089838, + 13.91398012018595); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.6988548320042332, 0.12094183453645263, + 20.10657999168525); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.956423145243587, -0.14739786084130163, + 19.945954117691524); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -5.8241052193960465, -11.548055482066594, + 11.948675308968594); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.740995502475528, -11.566952643712916, + -4.716731546921652); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.750444083298692, -3.015986998752788, + -4.55043652443403); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.190181034808572, 2.7211912770701843, + 4.178162440001512); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -6.4798367285233756, -8.620885143051515, + 11.466797686987414); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.3300200309913452, 4.711062398427756, + 0.9278506368343475); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.596696776144224, 4.093125212593069, + 2.7986696398200994); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.353603688725954, 4.620356022525416, + 0.8541517064136968); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.8187762198117845, -15.748894516043691, + 9.526059185910277); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.156544087078121, -10.37643145999471, + 24.09766053138819); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 20.81522355342228, 3.015986998752788, 4.55043652443403); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.49639064212555, -11.55183491439586, + 11.833402622926036); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.501530670093352, -16.03046222457387, + 16.49344268490873); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.322990286858914, -10.380210892323975, + 24.352772213613516); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.767451528780377, -21.96606069768321, + 8.768283003892815); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.855701273668695, -22.232510676896332, + 7.997278808722931); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.567103821006086, -7.447371404814997, + 24.464265467326808); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.109301182962321, -4.510752484976757, + 24.284742431686762); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.630031369288332, -19.12014815374731, + 7.475717147284478); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.856268188518087, 6.880456555425376, + 8.866548244453684); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.338108016175971, -4.522090781964549, + 24.39245625307079); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.1523867115159305, -15.764012245360748, + 17.264446880078612); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.9445179334064022, 4.563664537586455, + 6.54786651045013); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.326240598662081, -9.480705997959108, + -6.440152689066102); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -5.130579386976076, -7.11289164367512, + 16.884613930987566); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.640840545750027, -18.876374768509773, + 17.786008541517067); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 6.230394194791943, -23.6800332590045, 6.305982841377226); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.81227559620545, -7.451150837144262, + 24.579538153369366); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 25.254166824143017, -8.61710571072225, + 11.721909369212746); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.8991647454552325, 7.394459352205299, + 7.798858611436562); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.84115045920103, 3.0859064968441743, + -1.6894062511810728); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 23.336104917041464, -7.131788805321441, + 17.02445292717034); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.037151819796668, -23.587437166937526, + 5.986620809554405); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.125439359008277, -23.18114819154163, + 14.392078309837862); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.49862050719982, -15.905740957708153, + 9.815185759098984); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.77036169167391, -22.090781964548924, + 15.448429645867193); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.383272232510677, -19.146604180052158, + 17.94663441551079); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.5435579575947695, 3.9211610416115503, + -1.980422540534412); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.129218791337543, 8.275067084923844, + 14.339166257228165); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.9445179334064022, -4.563664537586455, + -6.54786651045013); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.883782455875128, -7.409577081522356, + 14.461997807929249); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.230394194791943, -23.508069088022978, + 13.607846101515552); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.001587361578292, -23.519407385010773, + 13.500132280131526); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.522090781964549, -22.247628406213387, + 15.735666502891267); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.759023394686118, 7.218715748894516, + 15.542915454098795); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.90970936165388, 4.6392531841717375, + 7.088325333534903); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.9955402698514686, 0.12094183453645263, + -5.155145697116294); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.016705090895348, 8.61710571072225, + 13.539816319588798); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.1831512906761406, 8.620885143051515, + 13.794928001814128); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.67417513889414, -4.093125212593069, + 22.463056048981446); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 6.279526815072376, 9.51094145659322, 7.214936316565252); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -6.527079632639178, -14.488453834234098, + 11.65387958728599); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -0.38172266525567866, -11.924108998828375, + 22.389357118560795); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -1.1017045239804981, -21.695831286140823, + 8.12388979175328); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.41906345666881, -11.022714388298878, + 22.755962054499417); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.124948032805474, 4.582561699232775, + 18.878264484674403); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 17.071695831286142, -9.563853509202918, + -6.952265769681394); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.511432782796024, -14.41664461997808, + -6.247401640273631); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.4475225821081674, 4.673268075135114, + 18.458747496126083); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.655958275067086, -4.6392531841717375, + -7.088325333534903); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.686496088287539, 7.609886994973356, + 16.209985260213916); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 17.25310858309082, -0.14739786084130163, + -5.3157715711100195); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 17.1869685173287, -14.324048527911108, + -5.827884651725311); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.537926603424166, 9.563853509202918, + 6.508182470992857); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -1.1035942401451302, 7.128009372992176, + 7.880116406515742); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -0.3269208964813485, -3.214407196039155, + 23.077213802486867); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 19.734305907252732, -21.916928077402776, + 8.639782304697835); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 25.26739483729544, -14.477115537246306, + 11.761593408670018); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.932159189689709, -4.034544011489474, + -2.3073434370157604); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.444310064628294, -21.71850788011641, + 16.80902528440228); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.732945311614195, -9.563853509202918, + 18.753543217808684); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 17.532786575456367, 2.6985146830945994, + 20.754752636154052); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 1.097925091651234, 2.9177217581919197, + -3.991080539702937); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -6.024415132847047, -15.87550549907404, + 14.280585056124572); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 19.84390944480139, 7.078876752711743, 8.498053592350429); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 1.1035942401451302, -7.128009372992176, + -7.880116406515742); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -6.185041006840773, -4.571223402244983, + 18.11103972183378); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.949166635171398, -11.117200196530481, + -2.743867871045769); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 1.8840470161381762, -22.015193317963643, + 17.181299368834804); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.7593257492724594, 7.668468196076949, + 1.175403454401149); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.864129407762954, 3.0934653615027026, + 2.81756680146642); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.596885747760687, -11.597188102347028, + -2.0503420386257987); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -6.57432253675498, -9.51094145659322, + 18.046789372236294); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.326316187308667, -4.677047507464379, + 18.41339430817491); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 0.8031293699686307, 2.9177217581919197, + 21.270645149098605); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.08813636191844, -22.083223099890397, + 10.9414565932197); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.07868778109528, 7.056200158736158, + 10.726028950451644); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.244000151177293, 7.120450508333648, + 17.24366000226766); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.840659132998223, -3.7151819796666543, + -2.056011187119695); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -4.976850976983257, -2.9249593711024606, + 17.486583015231115); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -8.598926641218489, -8.984145281378737, + 18.474904569333688); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 25.232813031482674, -3.369893042065082, + 16.988812880305378); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 21.918061907101553, -10.005196719452739, + 19.78854076117767); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -5.388374466155184, 5.163441551079028, + 2.8326278392985373); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -3.1706413696662765, 8.841717374050418, + 11.149571034430629); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.1920518538115576, 9.029800823916249, + 16.767092482709096); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -1.4757058089874902, -1.4305926149892287, + 23.318341585093922); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -5.248270909709363, -1.9239200272119128, + -2.2352129710117543); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -3.3393363316829814, -20.44181563929098, + 11.489549869609586); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -7.6148002570013995, -15.432877281832269, + 15.635058014286253); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.494406440152689, -13.656203938168488, + 17.2588533202313); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -1.2244718243319854, -9.964227673003515, + 22.481386295778375); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -6.037624248837825, -9.285347140859443, + -2.8831777467024455); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 7.102120261536718, 10.68273555311992, 8.799255451831135); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 16.636475301409728, -23.497675649117504, + 19.031709437242526); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 18.5405911032163, -22.28088741071091, + 14.956536528213462); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 12.652008768283006, -26.296534260554065, + 13.41927132544692); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 20.80653085906497, -22.341736271212067, + 11.249782682641067); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 20.644771155372464, -23.97898635624929, + 6.89024528515817); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 1.8893835745870973, -23.638648474999055, + 19.52794890207491); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -0.17490438036206962, -22.902037114025475, + 15.41588873351223); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -9.280868513549265, -14.828753921161043, + 10.988208171132696); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 12.646963226123438, 11.397426206583772, + 13.417967421293323); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 18.545031936203184, 7.006991949809139, + 15.560017385388715); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 16.37325673683813, 9.458161684115046, + 18.874825201254772); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 16.533315695982466, 3.160191239275861, + 23.38731622510299); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 20.35054234853925, 3.1465474885672173, + 20.715068596696778); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 2.386106806757625, 3.939510185570127, 23.41358327979138); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -1.962224573869005, 3.160777051286897, + 21.93091197702105); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 2.004969953512983, -7.096696776144223, + -10.587304886806002); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -1.7404399259231265, -7.353735968857478, + -7.8271098680978115); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.2910540836766318, 9.339090668581578, + 6.522430930874183); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.473997505574663, -23.522997845723573, + 6.41500056691485); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.614308930798594, -14.764295702785443, + -7.163857288635247); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 15.333156959824636, -15.116141955478287, + -6.532011791828868); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 4.839808760724139, -24.455761744585963, + 4.883158849540799); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 11.196322612343627, -22.933028459125442, + 5.124721266865717); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 14.472542424127896, 11.250103934389056, + 7.426263275256057); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.581824709928569, 8.763917759552516, + 0.9795551608148456); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 17.51496655202389, -9.760383990324653, + 24.221814883404516); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 17.27776937903927, -7.6048036584904946, + -6.127933784345592); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 14.93282059034733, -4.087512755584111, + -8.222438489738842); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 19.050417627272385, 0.5331286140821649, + -4.3850863600287235); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 15.216089043425677, 3.4069503760535174, + -3.03698174534185); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 1.1486715295362637, 6.753977852526551, + 18.834479761139878); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 17.836917494992253, -4.91458482935863, + 24.247515023243512); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 23.062662988019202, -12.93667561132318, + -3.625193695906875); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 23.5197853282437, -3.071469065346385, + -4.066631391964927); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 21.233417740655355, -18.012150874938584, + 16.1818284893609); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 21.037076231150085, 7.2814543255603015, + 11.082145961676556); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 20.472806984390946, 9.408329868853698, + 6.974753392040516); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 23.280358290184815, 3.0880229789485623, + 3.115178200234325); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 16.25205034203863, 7.426886881590385, + 0.3488019199516233); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 5.598208549075929, 11.39260743036396, + 13.451812237801883); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 6.151082807362335, -3.424392456253071, + 27.01972863675876); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 5.595203900374164, -26.2855739067992, + 13.451169734305907); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 24.964662307721383, -15.6374012623304, + 14.350882497448884); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 27.985751540118674, -14.711629313277147, + 10.926074303639593); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 27.99444423447598, -8.270229411542386, + 11.00544238255414); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 12.578234249215768, -3.182924524736385, + 26.766506670698064); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 5.899542688688159, -11.559979591065423, + 26.916172190936923); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -9.285611701122491, -8.332533353490307, + 11.03461960013606); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 1.2235893268831024, 4.889489398692317, + -6.049869609584641); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -1.5776200914622625, 2.728315507010847, + -3.017479874522847); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 12.862466457538078, -11.940398352167506, + 26.377603084016783); + mol.push_back(atm); + + } else if(name == "tetrahydrofuran") { + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 0.29611852299784575, 2.4598435315015688, + -0.00680297819267546); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.144449903624476, 0.913677765599607, + 0.10393438905476399); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.544653992970256, -1.6880834498658301, + -0.19048338939491288); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 1.099814807815866, -2.0550663290373787, + 0.1041233606712272); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.423938924373559, 0.512491023848218, + -0.011905211837182055); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.44313844060622093, 3.7680940322763523, + 1.6136286329793266); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.3581012131977777, 3.6669942174685364, + -1.7096262141426357); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -3.484825579198005, 1.3483124834649838, + -1.4291923353112364); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -3.152424505839223, 1.1277826070524208, + 1.9180619071015532); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 1.6508560414225786, -3.3546241354548547, + -1.4267357042972146); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 1.4029252806228505, -3.036584904947277, + 1.9197626516497224); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.6127593635435957, 0.6814316489663252, + -1.7202086246645756); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.7216070146264033, 0.7742167126497601, + 1.6024793076079973); + mol.push_back(atm); + + } else if(name == "ubiquitin_fragment") { + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 4.401265202766545, 8.51312523149023, + -3.2900884387165052); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.965170433500888, 8.309976265164973, + -0.5992080766468877); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.991731584715976, 7.336434691409351, 1.243926225480933); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 3.713976775388337, 5.994245889867342, + 3.0831291998941763); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 5.992167032011792, 10.909527816621944, + 0.32223124456706603); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.730194527381988, 11.304595638535092, + -0.4178132204542878); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.7787169394157, 13.352173249177975, + 0.12407723269964853); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.905363808156016, 9.655011810726029, + -1.591658584980536); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 0.6566974942363657, 8.131217544124873, + 0.9689313088174156); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.448493593862202, 7.452235572017083, + 2.663209267168072); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.701584583695529, 4.978538852564345, + 2.152641426357761); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.260578649986772, 4.070396934880382, + 3.6834701235874374); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, -2.113784572357232, 3.7154766997996904, + 0.06508560414225784); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -3.1655401186741754, 1.1918918137495749, + -0.4977390868891493); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.5151920896481348, -0.7700705431044258, + 0.8027077176008164); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 0.6792792055633244, -0.23055026644997922, + 1.4906217166181641); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -3.20415782909407, 0.6428222155032315, + -3.336872198495786); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -4.639564779470123, 2.628147643523943, + -4.915170187837788); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -7.484324880003024, 2.2159248648852943, + -4.297717374050418); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, -8.256495030046487, 4.494548471219623, + -3.003098227446238); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -9.390050360935787, 5.02612430552931, + -0.8959148115952985); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, -10.221961468687404, 3.3680211837182057, + 0.7705799160966024); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, -9.648335538002193, 7.504714104841454, + -0.2720555576552402); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, -2.44791792962697, -3.054711515930307, + 0.9873304357685476); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -1.0690254166824142, -5.227169394156998, + 2.085840243395442); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -0.210563154314222, -6.8989024339544205, + -0.153609905892135); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.1133383347821157, -6.582095562946446, + -2.2650966778789825); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.7952453418496543, -6.802378358970484, + 3.8785912921879135); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.869488094788164, -7.614194810839412, + 2.146609225594316); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -3.9203301712082843, -5.434917003666049, + 6.129624588986735); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 1.5380143429456898, -8.588199705204278, + 0.3784664008465929); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.4802275974148684, -10.404656355115462, + -1.5086616085263993); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 0.2655310102422616, -12.039116841150461, + -2.3708129558940247); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 0.0731355304433274, -12.522176291621, + -4.580106957934918); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 4.630602762765033, -11.95077525605654, + -0.287264427982917); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 6.977987244415889, -10.564279640198043, + 0.6657814354283987); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.896154049661742, -12.442322158811747, + 1.7770953172833441); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 8.36036694508485, -9.297033825919346, + -1.5275200120941834); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 4.884541176915228, 10.277873086662385, + -4.2059795910654225); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 6.385984787784874, 6.692529196114744, + -0.5448785668392607); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 4.801508201368154, 12.47671038210061, + -0.5533311538606902); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 5.871894232586265, 10.948450149287577, + 2.4730561434672516); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 8.750228239918364, 14.783318700631167, + 1.0905588646585285); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.24973940814089726, 9.369932329264145, + -0.6080301220756642); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -0.6827622737064893, 7.399939472391247, + 4.67534549680638); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.9628319097471563, 8.948189746400091, + 2.3327597792811523); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -0.8177779205563325, 4.565662666767452, + -1.271370705620016); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -5.19708573642239, 1.122551986091689, + 0.2129298726331305); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -1.1686792773725387, 0.5644641331871952, + -4.0383077213802485); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -4.245387731962659, -1.2243888468951964, + -3.593364866397067); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -4.02955693714804, 4.617326183907177, + -4.358363090063873); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -4.239100136059564, 2.4164747533920408, + -7.021736630258136); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -8.621526909558186, 1.9484311009486375, + -6.106968649608829); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -7.808811481915416, 0.4529368834801013, + -3.104176820741525); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -7.76626629880192, 6.179503231414642, + -4.055475017952304); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -9.979348803809668, 1.3656357383121056, + 0.42947371404815); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -11.14726342643335, 4.010098473109339, + 2.4782466079594845); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -8.918289636796553, 8.954244359197249, + -1.5171472277863864); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -4.346615556143467, -3.3754628481802036, + 0.2934397369515099); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.5990142862542047, -4.524956347556597, + 3.2551672776748934); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -1.634397312823614, -8.355876998374844, + 4.814022374239389); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -6.702671057107223, -7.36124207264069, + 3.092643259382441); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -6.036228580067274, -5.824330454665709, + 6.2236752333799465); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.981752579462565, -6.134672474394346, + 7.937045863411315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -3.5894137911485697, -3.316607846101516, + 5.921529933104048); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 2.3111240220718847, -8.64388818549454, + 2.2724759817075477); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.287345818058128, -9.432489115234892, + -3.2536833024679694); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.7833739370346575, -12.990967326807514, + 1.397681601723421); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 5.370320231301259, -13.175342095317284, + -1.898015231112287); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 6.300418723307759, -9.138923296420877, + 2.1327459087645035); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 8.663303658490495, -14.358795022487623, + 0.8202844589742622); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 10.89540071431271, -11.710664178540384, + 1.4427683019010547); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 8.551997751237765, -12.65130392305076, + 3.8947549227106095); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 7.726360501152727, -10.18460385880041, + -3.386115215994558); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 7.902235779885862, -7.191568105370574, + -1.5434729014701993); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 10.484965191428248, -9.568687762198119, + -1.2898825541403682); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 2.50595695226577, 8.24298518462527, -3.509997486677501); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -10.498673230280811, 7.981410786499868, + 1.3115752673948373); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -1.0365530821270645, -12.713316508560416, + -1.0863754299104276); + mol.push_back(atm); + + } else if(name == "ubiquitin_full") { + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 51.66483994104086, 46.16576590196153, 4.939718054348237); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.63528478022601, 48.023356891794855, 5.37057333988435); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 50.85793113874296, 50.340148909633776, + 6.672587777315848); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 52.69662496692997, 50.007558864658535, + 8.055860009826525); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 47.454552326240595, 47.016138176045956, + 6.895574284742432); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 47.90997392191694, 46.97834385275332, 9.70180278922106); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{16}); + translate(atm, 45.22090781964549, 45.27570958841982, + 11.156884235987755); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 46.19789107676027, 45.32295249253563, + 14.399637174496391); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 49.76567519558563, 52.47741789183265, 6.156695264371292); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 50.738879020371144, 54.84145281378737, + 7.366113609735819); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.32159189689709, 55.279866963982016, 9.83030348841604); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 46.98779243357647, 54.84712196228127, + 10.072187157488946); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 50.517782229109194, 56.97116293132772, 5.48962545825617); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 50.79934993763937, 59.61298612948335, 6.442042405230734); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 50.61793718583469, 61.53293775274953, + 4.2896556937148045); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 52.50198420197287, 62.66298801919951, + 3.5337692278619754); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 48.30492460032504, 61.85607921690162, 3.412827393325523); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 50.73698930420651, 56.041422578328735, + 11.748365395517594); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.576703579122416, 56.801088476510834, + 14.167202086246647); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 50.79934993763937, 59.38999962205677, + 14.856948486337354); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 52.73441929022261, 59.924789296647646, + 13.726898219887374); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.78268264106732, 54.8962545825617, 16.336596243244266); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 52.55300653841793, 54.32556030084282, 17.00555576552402); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 48.17075475263616, 52.479307607997285, + 15.660077856305985); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 52.84969197626516, 53.07645791602101, + 19.685173286972297); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 49.537019539665145, 60.65421973619563, + 16.574700479987907); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 50.59148115952984, 63.18454968063797, + 17.379719566121167); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 51.307683585925396, 63.044710684455204, + 20.12547715333157); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 49.79402093805511, 61.94111644431007, + 21.533315695982463); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 48.556256850221104, 65.19142824747723, + 16.905400808798518); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 47.78714237121584, 65.4011867417514, 14.17098151857591); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 45.630976227370645, 64.18609924789297, + 13.299822366680527); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.38962167882384, 66.79390755508523, 12.54771533315696); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 44.99792131221891, 64.30893079859405, + 10.727918666616274); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 48.773574209153786, 66.88083449865832, + 9.953135039117125); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 46.524811973241626, 65.72054877357421, + 9.170792546959447); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 53.40337881250237, 64.14263577610643, + 20.968290562757474); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 54.05533088930043, 64.18420953172834, 23.6271212063948); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 54.11769152273329, 67.01122491401792, + 24.377338523753735); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 55.788200612268035, 68.22442269171171, + 23.28130314826713); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 56.62156544087079, 62.959673457046755, + 24.214822933595375); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 57.09021504969954, 63.10518160172342, + 27.030500018897165); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 56.610227143882994, 60.164783249555924, + 23.341774065535358); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 52.44151328470464, 67.77844967685853, + 25.964700102044674); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 52.328130314826716, 70.51475868324577, 26.7262557163914); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 53.79832949091047, 70.81711326958691, + 29.139423258626557); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 53.31456215276466, 69.45273819872256, + 31.012131977776942); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.546468120488306, 71.212063947995, 27.03616916739106); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 48.91341320533656, 73.9616009675347, 27.61820174609774); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 46.0108091764617, 74.25828640538191, 27.6692240825428); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 45.0980762689444, 76.95491137231188, 27.871423712158435); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 42.28239918364262, 76.94924222381799, + 28.169998866170303); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 55.606787860463356, 72.62179220681054, + 29.18855587890699); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 57.11667107600439, 73.02430174987717, + 31.486450735099588); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 56.0565403076458, 75.28440228277712, 32.94531161419555); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 54.51831134963529, 76.65633621830001, 31.85872481953211); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.987149930080506, 73.47027476473033, + 30.800483767338147); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 59.97392191692808, 76.07430363959334, + 29.902868589137913); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 60.96224347103065, 71.75063305491516, 28.66888393363317); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 56.94092747269361, 75.71903700064252, 35.22808874107109); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.948826486261765, 77.81851165954873, + 36.78710457689255); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 56.83321365130958, 80.3847462111191, 35.874371669375265); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 55.90914244680449, 82.33493329301939, 36.81734003552667); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 56.53841792962697, 77.27049397180544, 39.56687705506633); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.14758683245777, 75.06330549151518, + 40.781964548924755); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.38380135303677, 75.11621754412488, 43.64299482217771); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 52.345137760308404, 75.06141577535054, + 40.11489474280963); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 58.56419365811256, 80.44710684455195, 34.01111153104804); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.37866132506898, 83.03412827393326, 33.17018783778677); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.118220643259384, 83.81080161759704, + 30.758910011716242); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 58.97237234967309, 85.54367134056466, 29.41532181866284); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 62.320949393401115, 82.99255451831135, 32.9660984920065); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 62.689444045504366, 81.38440606220946, + 30.736233417740657); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 63.602176953021655, 81.86061453569675, + 35.28478022601006); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 56.16425412902982, 82.5295740579765, 30.01814127518047); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 54.760195018708195, 83.0719225972259, + 27.737253864469558); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.94315733776787, 82.21588117464756, + 25.308968592917346); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 55.21561661438452, 83.11160663668318, 23.24539854113912); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 57.75539513965003, 80.54537208511282, + 25.501719641709816); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.94213689103897, 79.39075550852263, + 23.302090026078083); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 57.55886465852829, 76.84719755092785, 22.92225707698704); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 57.169583128614086, 75.5716391398012, + 24.817642390113004); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 61.74080653085906, 78.83328923995616, + 23.630900638724068); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 62.88975395895537, 77.64087834007333, + 21.215843380324277); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 65.6903133149401, 77.09852980082393, 21.67504440832987); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 67.30035148720663, 77.18923617672627, + 19.350693525832423); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 66.32903737858574, 75.72659586530104, + 17.198306814316492); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 56.9995086737972, 76.22737064892854, 20.57145016818474); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.825994935560686, 73.73672474394347, + 20.131146301825467); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 57.62500472429041, 72.30243017498772, + 18.385048565705432); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 58.2958539627348, 73.41547299595601, 16.45186892928682); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 53.12559053630145, 73.7915265127178, 18.925507388790205); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 51.551456971162935, 75.06330549151518, + 20.779318946294268); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 52.133489549869616, 71.11946785592804, + 18.358592539400583); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 58.19380928984467, 69.94784383385615, 19.07668468196077); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.941796742129334, 68.57590989833328, + 17.340035526663897); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.4961638761858, 66.5387958728599, 15.985109036622699); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 56.73872784307797, 65.41819418723308, + 17.083034128273933); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 62.351184852035225, 67.80868513549265, + 18.772440379455006); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 62.9388865792358, 64.97033145621528, 18.59480705997959); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 62.56661249480329, 68.74976378547943, + 21.608904342567747); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 65.26134774556861, 64.30326165010015, + 20.257757284855817); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 59.04229184776447, 66.11360973581768, + 13.600287236857024); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 57.64579160210137, 64.03114252239314, + 12.305831664084055); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.35409501492876, 61.75592426017612, + 12.181110397218339); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 61.64065157413357, 62.005366793907555, + 11.574511508371444); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 56.863449109943694, 64.99300805019087, + 9.595978684001665); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 59.41267621603236, 65.21977398994672, 8.479156430704109); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.595449563475576, 67.56869118258437, + 9.673457046751578); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 58.36199402849692, 59.497713443440794, + 12.596847953437395); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.86053894705016, 57.21115688423599, + 12.545825616992328); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.62277485921614, 55.346007029744136, + 10.70524207264069); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 56.330549151517445, 55.548206659359764, + 10.478476132884841); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.64322158811747, 56.0981140632677, 15.202766544465023); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 61.66332816810915, 55.64080275142674, + 17.120828451566577); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 63.89886239086889, 57.42847424316868, 17.06413696662761); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 60.36698287917155, 55.6502513322499, 19.721077894100308); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 60.15722438489739, 53.69061566952644, 9.68479534373937); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.996938659813296, 51.666729657205494, + 8.07853660380211); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.41267621603236, 49.28190785743982, 9.599758116330928); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 61.55939377905439, 48.75845647983673, + 10.319739975055748); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 60.14399637174497, 51.51744208019956, 5.468838580445218); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.267168071355684, 53.68683623719718, + 3.707623115008126); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.849200650062365, 53.46196001360596, + 0.941078649986772); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 58.33364828602744, 54.08556634793454, + -0.6916361162553385); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 62.0488302656941, 52.64938206281417, 0.5253410937677162); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 57.27729694999811, 48.1083941192033, 10.174231830379078); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 57.235723194376206, 45.8161684115046, + 11.703012207566424); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.32899958426245, 43.892437355909145, + 10.65988888468952); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 53.81533693639216, 44.4499036244756, 8.928908877886542); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 56.50818247099286, 46.46812048830266, + 14.484674401904835); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.32042027287501, 48.18020333345932, + 15.852828905098454); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 53.81155750406289, 47.49801579802714, + 14.560263048490118); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 55.51986091689029, 41.681469443289615, + 11.776711137987075); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 53.796439774745835, 39.570656487395595, + 11.300502664499794); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 52.57001398389962, 38.945160436902384, + 13.825163460448241); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 53.76053516761783, 39.06799198760346, + 15.798027136324125); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.204278317396735, 37.22173929475793, + 10.40477720246419); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 56.17748214218225, 37.33134283230659, 7.672247628406213); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 54.33689859783061, 37.909595978684, 5.627574738274312); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 52.05412147095507, 37.77920556332439, 5.640802751426736); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 55.43671340564647, 38.593673230280814, + 3.5980195774594654); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 50.18897161646321, 38.2100608488605, 13.772251407838544); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 48.809478816281796, 37.46362296383084, + 16.051249102384823); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 50.15495672549984, 35.39816319588798, 17.4817642390113); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 49.76189576325636, 35.0277788276201, 19.760761933557582); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 46.23946483238218, 36.531992894667226, + 15.02702294115424); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 45.91821308439472, 38.047545258702144, + 12.668657167693413); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 48.59216145734911, 37.99841263842171, + 11.476246267810577); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 51.70452398049813, 33.93741260062739, + 16.174080653085905); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 53.01409728258815, 31.81337163158094, + 17.404285876261387); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.28931554480517, 32.72610453909823, 18.86692618768661); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 56.55920480743792, 31.13685324464266, + 20.042329642087758); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 53.9003741638006, 29.895309724479386, + 15.461657659019616); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 54.69972410143997, 31.076382327374432, + 13.165652518991648); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 55.93370875694471, 35.146830945991915, + 18.572130466004005); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.1956990060093, 36.06145356967384, 19.966740995502477); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 57.61933557579652, 36.210741146679766, + 22.75218262217015); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 55.49529460675007, 36.89292868211195, + 23.509958804187615); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.87410710911222, 38.767527117426965, + 18.987868022223065); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 60.32540912354964, 38.61823954042103, + 16.544465021353794); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 61.40254733738993, 36.61136097358177, + 15.979439888128804); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 60.164783249555924, 40.44370535545561, + 15.057258399788353); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 59.54495634755661, 35.78366529347292, + 24.286632147851396); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.33330813711781, 36.02554896254583, + 26.996485127933784); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.70180278922106, 38.839336331682986, + 27.69379039268302); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 60.771382138402814, 40.271741184474095, + 26.193355757965158); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 61.40065762122529, 34.379606183151296, + 28.336293888657924); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 63.83083260894214, 35.4113912090404, 27.431119845799163); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 61.1360973581768, 31.55825994935561, 27.64654748856722); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 58.79473903019767, 39.42514834271893, + 29.970898371064667); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.12543935900828, 41.95358857099664, + 31.023470274764737); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 61.93733701198081, 42.55451831134963, 31.32582486110587); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 62.80093729921766, 44.708794739030196, + 30.961109641331873); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 57.674137344570845, 42.140670471295216, + 33.56891794852413); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 54.813107071317894, 41.65501341698477, + 32.96042934351261); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.26372878793606, 44.784383385615484, + 34.69140935031559); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 53.68116708870328, 43.3652065459768, 30.927094750368497); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 63.39619789107677, 40.67803015986999, + 32.030688990513625); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 66.19864696322612, 41.048414528137876, + 32.25556521410484); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 67.30224120337127, 41.93280169318569, 29.78003703843683); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 69.03511092633886, 43.550398730110736, + 29.713896972674707); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 67.40050644393213, 38.51808458369553, 32.96987792433576); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 70.16138176045958, 38.34801012887864, 33.7730072943044); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 70.97962885974528, 35.62303941947919, + 34.169847688877134); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 71.3519029441778, 34.060244151328476, + 32.493669450848486); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 71.10623984277562, 35.146830945991915, + 36.49608828753921); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 66.4027363090064, 40.86322234400393, 27.707018405835445); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 67.25499829925546, 41.469821232850826, + 25.137004421935824); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 66.58981820930497, 44.185343361427115, + 24.415132847046376); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 68.15450319362033, 45.55916701311464, + 23.305869458407347); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 66.26100759665898, 39.60278166219434, 23.15847159756605); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 67.16240220718848, 40.47394081408972, 20.54310442571526); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 69.48864280585056, 40.8613326278393, 20.174609773612005); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 65.4370913488794, 40.8084205752296, 18.745984353150156); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 64.26357761064288, 44.87131032918856, + 25.038739181374957); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 63.367852148607284, 47.426206583771126, + 24.524736384595034); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 65.08371442609321, 49.319702180732456, + 25.858875996825276); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 65.91896897086059, 51.19241089988284, + 24.742053743527723); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 60.58430023810424, 47.72856117011226, + 25.254166824143017); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.87376696020258, 50.548017687743304, + 25.21259306852111); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.86843796061832, 46.14875845647984, 23.57798858611437); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 65.6374012623304, 48.79625080312937, 28.249366945084848); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 67.26633659624324, 50.48376733814581, + 29.736573566650293); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 69.87225518727088, 50.69352583241997, + 28.547942099096716); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 71.01364375070865, 52.77221361351525, + 28.646207339657586); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 67.49121281983447, 49.51623266185419, 32.45020597906195); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 64.89852224195927, 49.97354397369516, 33.82213991458483); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 65.21221512528818, 49.27812842511055, 36.58490494727692); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 62.7499149627726, 49.72032200763446, 38.02486866472656); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 63.220454287765975, 48.96254582561699, + 40.71582448316263); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 70.86246645753809, 48.64696322612344, + 27.535054234853927); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 73.30964889073661, 48.680978117086816, + 26.229260365093165); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 73.1849276238709, 50.24944253373144, 23.831210552175065); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 75.0292906005518, 51.676178238028655, 23.20004535318795); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 74.23749952757096, 45.98813258248611, + 25.635889489398696); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 71.11568842359878, 50.1587361578291, 22.425261725688806); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 70.80955440492838, 51.76121546543709, + 20.159492044294947); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 70.75286291998943, 54.57878226690352, + 20.885143051513662); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 71.84700857931139, 56.26062965342606, + 19.619033221210174); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 68.3944971465286, 51.13193998261461, 18.728976907668468); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 68.3189084999433, 48.414528137873695, 17.78033939302317); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 65.68275445028158, 47.77202464189879, + 16.818473865225446); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 65.74889451604369, 45.8520730186326, 14.677425450697307); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 65.97755017196418, 47.13708001058241, + 12.171661816395178); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 69.56234173627122, 55.12302052231755, + 23.039419479194226); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 69.41116444310066, 57.768623152802455, + 23.895460901772555); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 72.0888922483843, 58.545296496466236, + 24.696700555576555); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 72.83721984957859, 60.754374692921125, + 24.294191012509923); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 67.47798480668203, 58.15790468271666, 26.08942136891039); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 64.68120488302658, 57.88200612268037, + 25.169129596734575); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 67.79167769001097, 60.731698098945536, + 27.423560981140636); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 62.897312823613895, 57.643901885936735, + 27.499149627725917); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 73.47783362938887, 56.8993537170717, 25.91367776559961); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 76.09698023356891, 57.65146075059526, 26.6733436637817); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 77.65221663706112, 58.21837559998489, + 24.284742431686762); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 79.04304773423033, 60.10809176461696, 23.96349068369931); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 77.47080388525644, 55.5557655240183, 28.090630787255755); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 80.20900260780832, 56.40424808193809, + 28.689670811444124); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 81.427869533996, 54.47673759401338, 30.414981669753203); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 80.82316036131374, 52.26010053289996, + 30.057825314637743); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 82.95476019501872, 55.277977247817375, + 32.21966060697684); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 77.48025246607959, 56.46093956687706, + 22.546203560225255); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 78.8351789561208, 56.733058694584074, 20.11224914017915); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 78.23235949960316, 59.219925167239886, + 18.834801012887866); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 79.85940511735137, 60.53894705015307, 17.72742734041347); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 78.23046978343854, 54.38603121811104, 18.53811557504063); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 80.55104123360671, 53.964624513398086, + 16.871385917835145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 82.51634604482406, 53.40715824483163, + 18.026002494425338); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 80.18065686533883, 54.44650213537927, + 14.603726520276656); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 75.80974337654484, 59.9984882270683, 18.87448505234514); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 75.22582108167353, 62.3492951358706, 17.447749348047925); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 75.28062285044787, 64.76246267810575, 18.88771306549756); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 75.89856003628256, 66.75044408329869, + 17.659397558486717); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 72.97138969726748, 61.98457991609661, + 15.722438489738842); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 70.33523564760573, 62.024263955553884, 16.6805245852073); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 68.69307230054046, 63.519029441777846, + 14.811595298386184); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 68.63827053176614, 62.254809327638995, + 12.239691598321933); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 67.59136777655996, 64.1464152084357, 10.372652027665445); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 74.93669450848483, 64.8834045126422, 21.325446917872938); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 74.9763785479421, 67.17374050417627, 22.812653539438376); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 76.86420499640954, 67.13594618088364, + 24.944253373143354); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 77.12687554329341, 69.02755206168034, + 26.287841566196757); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 72.35723194376205, 67.67829472013304, + 23.995615858498056); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 70.21429381306928, 68.00143618428513, + 22.087002532219664); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 70.28232359499603, 70.60168562681885, + 20.849238444385655); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 70.90026078083072, 72.4895120752863, 22.005744737140482); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 69.65682754450282, 70.52420726406893, + 18.560792169016214); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 78.07740277410333, 64.99300805019087, + 25.382667523337997); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 80.02003099134511, 64.75868324577648, + 27.270493971805436); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 79.2717033901508, 64.3939680260025, 29.93688348010129); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 80.93465361502703, 64.25034959749046, 31.63195887977626); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 76.8018443629767, 64.09161343966136, 30.447106844551946); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 76.01572243848975, 63.71367020673495, + 33.087040326542954); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 76.4371291432027, 60.99625836199403, 33.91095657432254); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 75.46770475074644, 59.21614573491062, 32.72043539060434); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 73.11878755810878, 64.45065951094146, 33.24955591670131); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 72.69927056956045, 67.17185078801164, 32.21021202615368); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 72.08511281605503, 64.12184889829548, 35.95562946445444); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 69.84013001247213, 67.54979402093807, 31.52046562606297); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 77.83551910503043, 60.631543142220046, + 35.96318832911297); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 78.34952190181035, 58.11066177860086, 37.02709852980083); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 75.90611890094108, 56.74061755924261, + 37.639366567141614); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 74.19781548811369, 57.9424770399486, 38.77886541441476); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 79.73657356665029, 58.849540798971994, + 39.51963415095053); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 81.07638232737445, 61.253259760384, 38.839336331682986); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 79.03170943724254, 62.71590007180922, 37.44094636985525); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 75.70013983899618, 54.34445746248914, 37.05166483994104); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 73.35311236252315, 52.94984693299067, 37.58456479836729); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 72.60478476132886, 53.002758985600366, + 40.32843266941306); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 70.32200763445331, 52.980082391624784, 41.0143996371745); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 73.86900487546771, 50.32125174798746, 36.5187648815148); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 75.74360331078273, 50.840923693261274, + 34.38905476397446); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 77.54450281567708, 52.740088438716505, 35.6759514720889); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 74.40568426622322, 53.082127064514914, + 42.027287501417284); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 73.81798253902265, 53.03110472806984, 44.77682452095696); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 72.49896065610946, 55.434823689481846, + 45.653652821346235); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 71.212063947995, 55.53875807853661, 47.6605313881855); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 76.23115008125781, 52.33002003099135, 46.23757511621755); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 76.64499792131222, 54.01753656600779, 48.51846252692846); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 76.94168335915946, 56.330549151517445, + 48.10461468687404); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 76.6261007596659, 53.082127064514914, 50.71998185872482); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 72.60100532899958, 57.396349068369936, 44.1078649986772); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 71.31410862088515, 59.78495030046487, 44.8089496957557); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 68.66094712574173, 59.983370497751245, + 43.62787709286066); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 67.22476284062134, 61.63876185796894, + 44.376204694054955); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 72.80698439094448, 62.084734872822104, + 43.807400128500696); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 75.43557957594768, 62.084734872822104, + 45.050833364828605); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 77.02483087040326, 64.31837937941722, 44.2080199554027); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 79.32083601043124, 64.26546732680752, + 44.642654673268076); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 75.85320684833138, 66.15329377527496, 43.03828564949544); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 68.02978192675461, 58.31664084054575, 41.89878680222231); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 65.64496012698893, 58.344986583015235, + 40.57787520314449); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 63.473676253826675, 57.04864129407763, 41.915794247704); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 63.456668808344986, 54.81877621981179, + 42.516723988056995); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 65.90574095770815, 57.13934766997997, + 37.919044559507164); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 68.05245852073018, 58.31664084054575, + 36.322234400393064); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 68.18662836841906, 57.058089874900794, + 33.77867644279829); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 66.23077213802488, 56.12834952190182, 32.86783325144564); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 70.3503533769228, 56.929589175705814, 32.56547866510451); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 61.37420159492045, 58.42435466192978, 42.08208927019162); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.95914433652066, 57.31320155712612, 43.04773423031861); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 57.08832533353491, 57.653350466759896, + 40.91235496428436); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 56.649911183340265, 59.95313503911713, + 40.19237310555955); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.292074530405536, 58.45081068823463, + 45.57617445859632); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.580331834158514, 58.1956990060093, + 46.483238217619714); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.31388185494539, 59.174571979288714, + 49.16285573906799); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 52.67583808911902, 59.18024112778261, 49.96976454136589); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 51.27177897879739, 61.270267205865686, + 50.217317358932696); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 52.21285762878416, 63.60028723685703, 50.00377943232927); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 48.773574209153786, 61.0359424014513, 50.51589251294456); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 56.113231792584756, 55.625685022109685, + 39.78608413016365); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 54.352016327147666, 55.88457613666428, + 37.61668997316603); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 51.64783249555917, 55.40080879851847, 38.48217997656752); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 51.21319777769379, 53.565894402660724, + 39.86734192524283); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.08711591518954, 54.14981669753204, 35.44162666767451); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 57.47760686344911, 54.635473751842476, + 33.97709664008466); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.08609546846064, 52.33190974715598, + 32.355720170830345); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 57.07887675271174, 57.008957254620356, + 32.36894818398277); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 49.95653652821346, 57.12989908915681, 37.80188215729998); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 47.3071544653993, 57.01273668694963, 38.55209947465891); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 45.54404928379758, 56.97305264749235, + 36.274991496277266); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 45.72357231943763, 58.482935863033376, + 34.55723950262671); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 46.56071658036963, 59.3862201897275, 40.2244982803583); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 48.46366075815413, 59.84731093389774, 42.36932612721569); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 43.80551041233607, 59.16512339846555, 41.24116557693035); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 48.71310329188556, 57.515401186741755, + 44.136210741146684); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 43.72992176575078, 55.155145697116296, 36.3600287236857); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 41.811859858649235, 54.91893117653729, + 34.360709021504974); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 39.37223629010923, 54.1006840772516, 35.723194376204695); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 39.34578026380438, 52.4093881099059, 37.320004535318795); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 42.507275407233834, 53.019766431082054, + 32.33115386069013); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 40.528742582864055, 52.664499792131224, + 30.284591254393593); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 40.298197210778945, 54.448391851543896, + 28.355191050304246); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 38.99996220567671, 50.521561661438454, + 30.33561359083866); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 38.49162855739068, 54.13658868437961, + 26.457916021013645); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 37.18394497146529, 50.15117729317057, 28.44211799387732); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 37.02520881363619, 51.901054461619864, + 26.49571034430629); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 37.43527722136135, 55.51608148456102, 35.10714690653464); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 34.85203522430931, 55.07199818587249, 36.06145356967384); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 34.87093238595563, 54.6902755206168, 38.91114554593901); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 33.75033070032881, 52.900714312710235, + 39.925923126346426); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 33.757889564987344, 52.86858913791149, 34.66873275634); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 36.229638308326095, 56.32865943535281, + 40.14324048527911); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 36.65860387769757, 56.49117502551117, 42.8115197097396); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 37.95116973430591, 54.289655693714806, + 44.070070675384564); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 37.777315847159755, 54.01564684984316, + 46.41331871952833); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 39.307985940511735, 52.781662194338416, + 42.66601156506293); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 40.72338334782116, 50.63683434748101, + 43.714804036433726); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 43.550398730110736, 51.186741751388944, + 43.29906648021468); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 44.18723307759175, 52.20718848029026, + 41.328092520503425); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 40.14135076911448, 48.22366680524585, 42.31263464227673); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 37.34457084545902, 47.38841226047848, 42.43357647681318); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 37.10268717638611, 45.135870592237055, + 40.687478740693145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 35.50965644960127, 45.77081522355343, + 38.385804452171286); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 32.95664991118335, 46.590952039003746, + 39.35711856079217); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 45.12642201141389, 50.5064439321214, 45.071620242639554); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 47.9024150572584, 50.78045277599305, 44.67855928039609); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 48.64696322612344, 48.3502777882762, 43.316073925696365); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 47.85706186930723, 46.27725915567482, 44.17778449676859); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.26490041195813, 51.06957934918175, + 47.167315469216526); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 52.06734948410749, 51.69507539967498, 46.66654068558903); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 53.40715824483163, 52.110812955894026, + 49.17041460372652); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 55.158925129445564, 50.71998185872482, + 49.76567519558563); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 52.49064590498508, 54.01753656600779, 50.52912052609698); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 50.011338296987795, 48.54491855323331, + 41.25817302241203); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 50.69352583241997, 46.337730072943046, 39.7067160512491); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 52.900714312710235, 44.939340111115314, + 40.89912695113194); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 54.62035602252542, 46.19222192826638, 41.75894780603954); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 51.103594240145135, 47.22778638648475, + 36.98363505801429); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.00222986507427, 48.83782455875128, 35.82712876525946); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.51623266185419, 49.28946672209834, 33.01523111228693); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 46.443554178162444, 47.601950187081904, + 36.05389470501531); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 52.802449072149365, 42.42034846366076, 40.9085755319551); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 54.83011451679958, 40.92558297743679, 42.11799387731963); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 56.58188140141351, 39.88434937072452, + 40.137571336785214); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 55.68993537170717, 39.07366113609736, 38.15336936392154); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 53.569673834989985, 38.81477002154276, + 43.58819305340338); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.26852866699422, 36.7663176990816, 44.79572168260327); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 54.276427680562385, 35.99342378774708, + 47.367625382667526); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 55.06443932121395, 34.26433349710874, 48.65263237461733); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 52.49064590498508, 37.49574813862958, 47.93642994822178); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 59.02150496995352, 39.854113912090405, + 40.55141917683964); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 60.96602290335992, 39.060433122944936, + 38.76563740126233); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 60.71280093729922, 36.59246381193545, 37.32189425148343); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 61.50270229411542, 36.50364715219774, 35.069352583242); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 63.566272345893644, 39.14736006651801, + 40.14135076911448); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 64.57916021013644, 41.81752900714313, 40.35299897955327); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 66.61627423560982, 42.18224422691712, 41.49438754299104); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 63.38863902641823, 43.62598737669602, + 39.462942666011564); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 59.898333270342796, 34.60259269057788, + 38.56154805548206); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 59.654559885105265, 32.053365584489214, + 37.46362296383084); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 57.29619411164443, 31.554480517026345, + 36.00098265240561); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 57.06564873955932, 29.587285989644357, + 34.70652707963264); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 55.44427227030501, 33.247666200536685, + 36.048225556521416); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 53.11614195547829, 32.95476019501871, 34.53645262481575); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 53.62069617143506, 34.01300124721267, + 31.911636872141806); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 55.41781624400016, 35.50020786877811, 31.53936278770929); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 50.88249744888318, 34.37582675082203, 35.70051778222911); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 50.3061340186704, 33.63505801428626, 38.45950338259194); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.151517442080205, 30.934653615027027, + 38.32344381873843); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 50.975093540950155, 29.330284591254397, + 39.57443591972486); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 52.1618352923391, 27.25537624248838, 39.03208738047546); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 51.927510487924714, 25.951472088892253, + 36.91938470841679); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 53.89281529914207, 26.393665671416155, + 40.72338334782116); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 51.986091689028314, 33.42718923617673, + 30.148531690540082); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 52.107033523564766, 34.37771646698666, + 27.519936505536872); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 50.04346347178654, 36.433727654106356, + 27.27238368797007); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 48.39374126006275, 36.637816999886624, + 28.88809100873049); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 51.587361578290945, 32.22910918779999, + 25.573528855965833); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 48.990891568086475, 31.390075210703355, + 26.291620998526025); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 53.358025624551196, 29.978457235723198, + 25.620771760081638); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 50.238104236743645, 37.91337541101326, + 25.280622850447866); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 48.365395517593264, 39.89001851921842, + 24.70236970407045); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 45.808609546846064, 38.61823954042103, + 24.296080728674553); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 43.96235685400053, 39.59144336520655, + 25.188026758380893); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.29135643826297, 41.3621074114668, 22.361011376091312); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 51.82735553119922, 42.737820779318945, + 22.491401791450922); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 52.37915265127178, 44.1078649986772, 19.98941758947806); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 51.74042858762614, 44.82595714123739, + 24.481272912808496); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 45.80671983068143, 36.34491099436865, 23.14146415208436); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 43.319853358025625, 35.1165954873578, 22.72383687970067); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 42.006500623606335, 34.475981707547525, + 25.180467893722362); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 39.61411995918213, 34.492989153029214, + 25.31274802524661); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 43.57496504025096, 32.741222268415285, + 21.077894100306136); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 45.19067236101138, 30.981896519142825, + 22.213613515250014); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 43.457802638043766, 33.9733172077554, 27.14766242110435); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 42.3636569787218, 33.33081371178049, 29.65531577157111); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 40.55330889300428, 35.407611776711136, + 30.543482368948187); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 38.73351222646359, 34.97108734268113, 31.93620318228202); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 44.334630938433044, 32.750670849238446, + 31.635738312105524); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 45.70089572546204, 30.265694092747268, + 31.40519294002041); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 47.815488113685326, 30.035148720662157, + 32.412411655769304); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 44.544389432707206, 28.547942099096716, + 30.188215729997356); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 41.282739332552254, 37.707396349068375, + 30.05593559847311); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 39.833327034279456, 39.9656071658037, 30.70977739143581); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 38.0626629880192, 40.79897199440644, 28.627310178011264); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 36.84757549416078, 42.79262254809328, 28.95234135832798); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 41.73438149589932, 42.05374352772214, + 31.333383725764392); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 43.3595373974829, 41.48115952983862, 33.60860198798141); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 45.86719074794966, 40.71204505083337, 33.34215200876828); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 42.39956158584981, 41.87044105975283, 36.02743867871046); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 47.34116935636268, 40.22260856419366, 35.48131070713179); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 43.84897388412261, 41.39801201859481, 38.15714879625081); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 46.33017120828452, 40.57220605465059, 37.85101477758041); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 47.71155372463056, 40.25473373899241, + 40.044975244718245); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 37.78109527948902, 39.4648323821762, 26.548622396915984); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 36.02743867871046, 40.34921954722401, + 24.564420424052308); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 36.739861672776755, 42.98159416455649, + 23.640349219547225); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 35.09391889338222, 44.61619864696323, + 23.222721947163535); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 33.23254847121962, 40.21693941569976, + 25.437469292112326); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 31.32393514494123, 40.17158622774859, 23.27185456744397); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 29.177217581919198, 41.23171699610719, + 23.390906685815793); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 31.981556370233193, 38.90169696511584, + 21.19505650251332); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 39.14924978268264, 43.395442004610906, + 23.167920178389206); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 40.031747231565824, 45.850183302467975, + 22.090781964548924); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 39.89190823538305, 45.5629464454439, 19.224082542802073); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 41.27329075172909, 43.83763558713481, + 18.303790770626254); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 42.80207112891644, 46.328281492119885, + 23.001625155901586); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 42.82474772289202, 46.900865490003405, + 25.88722173929476); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 44.17400506443933, 48.46177104198949, + 21.559771722287316); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 45.58562303941948, 47.2069995086738, 26.824520956952266); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 38.34423069654938, 47.0066895952228, 17.965531577157112); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 37.94739030197665, 46.81393854643033, + 15.180089950489437); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 39.34766997996901, 48.97010469027553, + 13.855398919082354); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 40.29441777844968, 50.7010846970785, 15.132847046373634); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 35.146830945991915, 46.74401904833894, + 14.601836804112024); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 33.672852337578895, 44.283608601987986, + 14.928757700593373); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 31.197324161910885, 44.46313163762803, + 13.447220227521827); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 29.18855587890699, 43.42567746324502, + 14.046260251710194); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 31.254015646849847, 45.906874787406935, + 11.355304433274123); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 39.54042102876148, 48.87183944971465, + 11.349635284780227); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 40.923693261272156, 50.73320987187725, 9.90211270267206); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 39.92403341018179, 53.36558448920972, 10.53327790165917); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 37.714955213726896, 53.79077062625194, + 11.039721833780566); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 40.87645035715636, 50.34581805812767, 7.050531010242262); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 38.191163687214186, 49.931970218073246, + 5.99984882270683); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 38.30076722476284, 50.24566310140217, + 3.1293699686307117); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 36.286329793265054, 48.862390868891495, + 1.6837371026871766); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 33.79568388827998, 50.16062587399373, + 2.0314448769794775); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 41.76083752220417, 55.109792509165125, + 10.591859102762767); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 41.39801201859481, 57.75539513965003, + 11.113420764201217); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 40.564647189992066, 58.49238444385654, + 13.721229071393477); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 39.80876072413923, 60.68256547866511, + 14.235231868173402); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 39.72750292906006, 59.0026078083072, 9.040402131599834); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 41.31108507502174, 59.22748403189841, 6.564873955931819); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 39.97883517895612, 58.06341887448505, 4.367134056464719); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 37.684719755092786, 58.190029857515405, + 4.100684077251597); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 41.486828678332515, 56.978721795986246, + 2.900714312710231); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 40.95770815223553, 56.75573528855966, + 15.478665104501307); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 40.475830530254356, 57.169583128614086, + 18.179069503760534); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 42.526172568880156, 59.01205638913036, + 19.154163044710685); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 44.557617445859634, 59.18779999244114, + 18.05434823689482); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 40.88778865414415, 54.656260629653424, + 19.564231452435845); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 38.8223288862013, 53.00086926943573, 19.008654900034013); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 42.02917721758192, 60.230923315318044, + 21.242299406629126); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 43.86409161343966, 61.91088098567596, + 22.470614913639974); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 44.42533731433539, 60.89421368910389, 25.11432782796024); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 42.60176121546544, 60.36131373067766, + 26.520276654446505); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 42.894667220983415, 64.75490381344723, + 22.648248233115385); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 42.50916512339847, 65.55425375108659, + 20.010204467289014); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 44.83729543822518, 66.38761857968933, + 24.040969046449224); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 46.84606372122907, 60.510601307683594, + 25.734154729959563); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 47.52447182433199, 59.73203824785518, + 28.307948146188444); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 48.561925998715, 62.12630862844401, 29.609962583619943); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 49.431195434445755, 63.740126233039796, + 28.145432556030087); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.718432291469824, 57.81397634075363, + 28.28338183604823); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.68063796817718, 55.708832533353494, + 26.38043765826373); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 51.76499489776636, 53.7473071544654, 26.888771306549756); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 47.13330057825315, 54.43705355455611, + 26.365319928946672); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 48.41641785403832, 62.25669904380362, + 32.030688990513625); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 49.47087947390302, 64.49034355039873, + 33.353490305756075); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 51.91995162326619, 63.590838656033874, + 34.58936467742545); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 51.98042254053442, 61.58018065686535, + 35.825239049094826); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 47.64730337503307, 65.31803923050758, + 35.488869571790325); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 45.31161419554783, 66.36872141804302, 34.25299520012095); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 45.07539967496883, 68.84613930987567, + 33.601043123322874); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 43.130881741562426, 65.22166370611136, + 33.60293283948751); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 42.84742431686761, 69.21463396197892, 32.50311803167164); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 41.65879284931404, 66.99988661703013, + 32.452095695226575); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 53.90415359612986, 65.095052723081, 34.37204731849276); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 56.31543142220038, 64.52435844136211, + 35.581465663857294); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 56.78975017952304, 66.21943384103709, 37.80188215729998); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 56.88990513624854, 68.60614535696739, 37.39370346573945); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 58.43947239124684, 64.82482331153861, 33.54813107071318); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 61.12286934502438, 64.59616765561813, 34.69140935031559); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 61.51970973959712, 61.95056502513323, 35.65894402660721); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 63.04282096829056, 65.1782002343248, 32.58815525908009); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 56.92580974337655, 65.25756831323936, + 40.044975244718245); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 57.59665898182093, 66.83737102687176, + 42.280509467477984); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 60.28383536792774, 65.96999130730563, 42.94946898975774); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 60.829963339506406, 63.67587588344231, + 42.77372538644696); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 55.69371480403644, 66.48210438792093, 44.40455043652444); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 56.353225745493035, 67.94852413167543, + 46.798820817113274); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 53.004648701765, 66.9979969008655, 43.59764163422655); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 61.912770701840586, 67.71041989493179, + 43.63354624135455); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 64.52435844136211, 67.03201179182888, + 44.372425261725695); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 64.70199176083752, 66.80713556823765, + 47.203220076344536); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 63.696662761253265, 68.40205601118713, + 48.61861748365396); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 66.35549340489058, 69.09558184360709, 43.28772818322688); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 67.88994293057183, 67.99009788729732, 41.07676027060735); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 66.14573491061643, 66.29880191995163, 39.53286216410296); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 69.0370006425035, 70.08390339770968, 39.52719301560906); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 66.00778563059829, 64.97600060470917, + 48.095166106050875); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 66.4443100646283, 64.57916021013644, 50.82580596394422); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 69.29778147322273, 64.80970558222155, + 51.190521183718204); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 70.49586152159947, 62.80093729921766, 50.63494463131638); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 65.60527608753165, 61.907101553346685, + 51.56279526815073); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 67.56113231792585, 60.57296194111645, 53.21440719603916); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 67.29657205487736, 57.78185116595488, 52.99520012094184); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 66.21565440870782, 57.16769341244945, 50.51211308061529); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 64.88907366113611, 54.99640953928721, + 50.360935787444724); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 64.45821837559998, 53.73785857364224, + 52.473638459503384); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 64.27680562379531, 54.1535961298613, 48.10650440303867); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 70.2917721758192, 66.89028307948146, 51.99176083752221); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 73.07154465399297, 67.08870327676784, 52.30734343701576); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 73.84254884916287, 66.00967534676292, 54.86034997543369); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 72.37045995691447, 66.0380210892324, 56.68392607430364); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 73.85010771382139, 69.8080048376734, 51.78956120790657); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 74.64756793529612, 70.56200158736159, + 49.136399712763144); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 73.10178011262708, 69.25242828527155, 47.09739597112514); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 74.33576476813184, 73.42303186061454, 48.87183944971465); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 76.14422313768472, 65.02891265731887, 54.88680600173854); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 77.23836879700669, 63.87618579689331, + 57.169583128614086); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 78.9239956158585, 65.81692429797044, 58.47537699837485); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 81.15386069012435, 66.12872746513474, + 57.793189462942664); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 78.70856797309045, 61.47057711931669, 56.5459767942855); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 78.62731017801126, 59.42023508069088, 58.56041422578329); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 79.1715484334253, 56.84266223213273, 57.55319551003439); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 81.84549680637969, 56.19071015533467, 57.75539513965003); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 83.47632185645716, 56.511961903322124, + 55.84867152953626); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 82.68264106731169, 57.28107638232738, 53.58479156430705); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 85.93862201897275, 56.17370270985298, 56.24362220794438); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 77.79016591707926, 67.14350504554216, 60.27816621943384); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 79.07517290902906, 69.06912581730224, 61.76726255716392); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 77.95268150723761, 71.69772100230546, 61.58207037302998); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 77.67111379870744, 72.79753581012133, 59.52605918591028); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 77.37631807702483, 72.7011602857251, 63.79114856948486); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 76.29351071469065, 75.2352696624967, 64.14452549227107); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 75.64722778638648, 75.57352885596583, 66.95642314524359); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 73.57231943762048, 76.58074757171472, 67.43830076722476); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 77.21758191919575, 74.78551721531427, 68.50410068407726); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.87794323292642, 44.20811444121093, 5.106768963301712); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.471068445519485, 46.43881099058922, + 3.001946407649571); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.76189576325636, 48.54939718054349, + 3.4728447787142374); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.73237839676481, 48.250897615178204, + 6.507804527759931); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.169620922937376, 44.9689141690918, + 6.2884273782077935); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.75520616803357, 45.955459389999625, + 10.137401262330398); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.06211497033146, 48.98089496957557, + 10.481272912808496); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.41348879398315, 43.30246796931101, + 15.115234891719265); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.08503722740845, 46.348577043728035, + 14.565913299822366); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 44.71618352923391, 46.348104614686875, + 15.58053970293662); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.175705808987495, 52.54729959560074, + 4.871518197966666); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.823217052798675, 54.694281718885826, + 7.890339770966402); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.03594240145131, 56.66523678143543, 3.992119883593485); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.48170754752637, 56.86501757436034, 4.793907555085227); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.23848217997657, 60.01300124721267, 7.871933935522886); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.74025851317132, 59.801164065157415, + 7.357685475641559); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.74845988132583, 60.80265694092748, 4.220454287765977); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.964700102044674, 63.17447749348048, + 1.8862012925658567); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.770796326391775, 56.10743036395934, + 11.539022638799654); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.443478589515856, 56.92282399183643, + 13.892475150232436); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.95733020900261, 55.738293208360105, + 18.13955553875808); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.35706186930723, 52.982236668052465, + 15.525737934162288); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.61453569673835, 56.19983748440985, + 17.039268301901057); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.07349106164254, 52.95339959938018, + 15.792773725386448); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.63747685097699, 51.84321024982048, + 13.655466948864282); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.63725008503723, 50.89538531312597, + 17.043728032049586); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.900941078649986, 52.6884802902604, 20.51747987452285); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.93200801239654, 51.22328886201293, + 19.497467780339395); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.93149778903209, 54.41229827279943, 20.98369174949923); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.80942212479686, 59.91560527608754, + 17.383650175743604); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.355398919082354, 63.70594126762161, + 16.258267508220268); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.8143731811482, 64.68485203522432, 18.067349484107485); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.39334441966817, 67.09227484031898, + 17.477228920216184); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 44.42129332174308, 63.12910540836767, + 14.623511848520353); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.067368381269134, 67.78084961638763, + 13.285195963566274); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.332816810915, 63.30755130579387, 9.981348501455082); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.0221096791262, 67.83147511243811, 8.585585245096187); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.94506595109415, 65.95423107449261, + 7.1853433614271145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.66317699081598, 65.03410937677161, + 19.625628330624743); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.60937677160891, 63.03660380210892, + 24.737594013379194); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.187913375411014, 64.00253221966061, + 23.166068256547867); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.225102989530974, 61.113723118787554, + 27.840923693261274); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.9345213348955, 64.15612834952191, 27.397879738463285); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.46386862693224, 64.1556370233191, 27.975225821081676); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.576741373445714, 59.4858838202502, + 23.129710117540345); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.62315280244908, 60.000302354586346, 21.4476170679164); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.62268037340792, 58.95158547186213, + 24.806020635700516); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.105729619411164, 66.44657772402586, + 26.756132128954235); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.19760761933558, 71.82699648512795, 25.25556521410484); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.54501303904154, 70.6957368003326, 25.200026456026308); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.90260402887487, 70.12347405419706, + 28.780112627083415); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.732208322309994, 74.50464870176499, + 29.535375486601914); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.758002947957216, 75.24645678219132, + 26.109320080123968); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.216523678143545, 73.41388563437772, + 25.853452511432785); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.323406024415135, 73.24524736384596, + 29.441834536452628); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.00496995351298, 77.89914584829359, 29.58224044748479); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.64186099247893, 78.04510752484977, + 26.094731471333006); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 41.583808911901436, 74.9527570958842, + 28.244075739823877); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 41.761328848406976, 77.94572735175177, 29.9630371518198); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.943951018557016, 73.77332854605238, + 27.53180392305076); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.00090706375903, 71.26391775955253, 32.72279753581012); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.26735704297216, 73.05550096375525, + 32.482727994255264); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.011149325371335, 76.7213991458483, + 29.679806493064742); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.290354888695724, 70.89759628103859, + 27.61149325371329); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.15988888468953, 72.90893457802639, + 27.303280547261803); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.159321969840136, 70.17069806115123, + 29.512509921009865); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.419214633961985, 74.52076798064931, + 35.97866510450131); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.8074001285007, 77.92686798442875, 36.57870667825693); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.650062360633434, 76.87170716958313, + 39.71797875959031); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.86768207415247, 79.01519331796365, + 40.637892588533205); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.072924146793156, 73.28045277599306, + 40.003420386257986); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.446048603499754, 73.09909671567331, + 44.396840394572735); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.194319513209116, 76.14499792131222, 44.1948864280585); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.687875581087724, 76.14450659510942, + 44.48405079557051); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.64686874031521, 73.03023545863412, + 39.948675308968596); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.2388601232095, 76.07666578479912, 41.659662118749765); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.05389470501531, 76.07617445859633, + 38.237045995691446); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.32119505650252, 78.74199705204279, 33.17202086246646); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.77119316678635, 84.52445292717034, 34.60225254166824); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.1834158509392, 84.96139309875657, 32.821969840130016); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 60.839525303299446, 80.82986885369817, + 29.967307910351867); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.53609357874448, 79.71068445519484, 35.16518008995049); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.65401186741752, 82.51258550965645, 35.36116255338449); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.574284742431686, 82.51228315507011, + 37.062341736271215); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.54767753883367, 80.96042934351262, + 31.176650667069804); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.83746551268, 82.11495143429457, 27.90534411731358); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.672039759628106, 85.2206621565441, + 27.610605087115918); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.397388412260476, 80.00043463471786, + 27.365962432442647); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.79490910465248, 80.75781397634076, + 21.643656222835332); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.774783627499154, 80.67317358932688, + 24.062851959635665); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.96415208435694, 77.42911674666465, + 25.249329150761557); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.86346800710534, 75.8025435579576, 20.759590309535508); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.67404285876262, 79.00111493253713, + 19.559299293246156); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.43877319626593, 78.56037643146, 23.069220303110473); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.808666238331, 75.08190029857515, 22.423447598170757); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.47505574662685, 79.24694810839412, 18.73734835027779); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.18632601383273, 76.29647756906913, 19.88644695566726); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.21285762878415, 75.74670244529273, 17.22788087229298); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.01732869722969, 76.58841981934314, 15.39192713254469); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.38845005480177, 77.50266449979215, + 19.020030991345102); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.532181866283686, 72.80375297630297, + 22.050568804565557); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.12984239767187, 74.80692769945954, + 17.025548962545827); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.56574322536755, 73.64847499905515, + 21.940171586227752); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.97928871083563, 71.13643750708644, + 18.362183000113387); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.84313466117389, 70.48531690540081, 16.42594202350807); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.842794512264256, 69.75556521410485, + 19.867757662799047); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.441834536452625, 69.09240712045052, + 20.775898560036282); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 60.69507539967497, 69.81958879776258, + 15.750481877621981); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.867379719566124, 68.89993952908274, + 17.699497335500208); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.231357950035914, 63.8474621111909, + 19.276295400430858); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.379908537737634, 64.47394081408972, + 16.545409879436107); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 60.59286065233002, 69.02159945576174, + 22.428247477228922); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.63131637628029, 67.28275822971389, 22.77304508862769); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.63080615291584, 70.62200007558864, + 21.664821043879208); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.45523262405987, 62.16223213273366, + 20.396575834309687); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.04153596129862, 65.12912430552932, 19.369042669791); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.99287577005934, 65.12872746513474, + 22.229411542386337); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 60.44686118145055, 67.22725726595866, + 12.614611285384935); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.857950035904615, 63.468611814505465, + 13.36794663441551); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.45249253562115, 63.73326656336219, 8.56487395593182); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 60.191900676518394, 63.323141464152094, + 8.137779205563325); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.455894024717495, 67.3174345213349, 9.66589818209305); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.189859783060584, 68.60784610151556, + 11.464473336104918); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.18959522279754, 68.71312218904721, + 7.9477115537246315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.35923504289656, 59.35658944026607, + 12.988775085982086); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.898881288030545, 57.58499943308515, + 11.95731131184096); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.23793416228882, 57.38612570391928, + 16.206300313692886); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.297384632828155, 54.04773423031861, + 14.639555538758078); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.57685475641559, 53.747080388525646, + 16.651555236403492); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.72797535810122, 56.29131864393968, + 17.017744434785897); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.780774027741046, 58.67007445481689, + 15.307607997278808); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.87000642503496, 58.66948864280585, + 18.824804414376963); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 60.04319891152349, 53.62188669261877, + 20.370554442722707); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.622359121659926, 56.668298121622136, + 21.145338070221854); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.47378963679655, 56.66780679541933, 19.57524849767565); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.17799236554671, 53.7814921198836, 9.989455383801355); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.913942325862656, 52.04085566347935, + 7.675932574927247); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.28825730375298, 51.60867757662799, 5.655202388601232); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.49181752900715, 49.66502891265732, 4.583317585698628); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.12783929853737, 53.847991231717, 3.90298197210779); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 60.39251294455573, 55.403832344381875, + 4.360652330020032); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.26408783400734, 52.20701840583544, 2.063645640424808); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.50916512339847, 48.874560640991724, + 9.487754639253186); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.20732076042179, 44.950432745001706, + 11.637949280018143); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.63326278392986, 44.61701122491402, + 15.579500359046072); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.75441248724442, 46.99168524887562, + 16.935428398654523); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.34965418194187, 49.423390906685825, + 14.425904229184777); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.22977058845761, 49.42280509467478, 17.23390906685816); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.41600211648211, 45.85734532673193, + 14.599380173098002); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.55260969802336, 48.70295551608149, + 16.327166559582754); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.454174383007675, 48.7023886012321, + 12.810215805586001); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.03531879511698, 41.40664802146718, 13.12296383083261); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.38181715106391, 40.12753694395102, 9.774197815488115); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.89685929173439, 36.92333421520088, + 11.703635813900751); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.777126875543296, 35.609206697154086, + 10.466986658603878); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.708530178767155, 38.845137760308404, + 7.599984882270682); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.82308477266715, 35.318870705620014, + 7.255036093578745); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.44274160021165, 38.69190067651839, 3.526153671718508); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.62043161117201, 39.08339317434522, 17.4589175705809); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.296288597452666, 34.42286178615972, + 14.592010280055936); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 44.62224573869005, 36.782474772289206, + 16.42800181412752); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 44.4702180732454, 37.13940436146491, 11.357364223893573); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.192524282852716, 40.04219736195624, + 13.036962848180204); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.89676480592615, 39.66160852639934, + 10.141369666276125); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.997883517895616, 36.266279904758306, + 10.26132884840697); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.01213197777694, 34.30596394421558, + 14.185589024528516); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.60559733927964, 30.89309875656676, 18.74968819683284); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.552590800861715, 28.78438338561548, + 16.28440228277713); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.24252617256889, 28.5988888468952, 15.001473978608415); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.03312672436601, 31.644657772402585, + 12.060905551986092); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.85229978457236, 36.39530972447938, + 17.365301031785027); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.838637136702076, 34.704807437922824, + 19.64864507350996); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.05712611965683, 39.878812502362145, + 18.66451868929287); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 60.098945538380136, 39.750784232208325, + 20.462281265353944); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.29224460486035, 35.029517366491554, + 17.21416153293775); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.34368267886163, 35.23322876903889, + 23.482803582901848); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.39668921727957, 35.34082920745304, + 27.645753807778075); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.2265013794928, 34.4689141690918, 30.481669753203068); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.1138176045958, 33.847254242412795, + 26.953248422087004); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.048527911107755, 31.04153596129861, + 27.520219962961566); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.08250500774784, 31.19205185381156, + 25.746248913413208); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.08205147586833, 30.356891794852416, + 29.164027363090067); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.79853735968858, 38.00478098189652, + 31.054745077289393); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.3082127064515, 43.42433576476813, 29.67812464567822); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.254110132658084, 40.690029857515405, + 35.052231754790434); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.60856419365812, 39.61345855852451, 32.30382856494954); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.734230318606144, 42.08768283003893, + 34.774197815488115); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.41910125099211, 45.808647341169355, + 35.12630862844401); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.40303866359273, 44.55620015873616, 36.50546127971579); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.402509543066635, 45.93100646282928, + 33.266865716769345); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.531085830908204, 43.27873313428323, + 31.02991420688613); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.334252995200124, 45.3926641218489, + 31.249215767791682); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.333950640613786, 42.699780792924905, + 28.984938962167885); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.574039079330284, 38.85296118522999, + 32.45226576968139); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.5963188329113, 42.54036433727654, 33.757851770664054); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.23993726142334, 37.73179258475377, 34.60563513360293); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.39092558297743, 37.4506784081031, 31.098662080955446); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 71.39122793756378, 39.231509127329076, + 32.24074983937413); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 70.38669261876866, 39.39869231641408, 35.64014135076912); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 70.66606825654786, 36.575172909029064, + 37.83960089194603); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.94181563929098, 39.44722022752183, + 27.919573680033263); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.40097887297328, 41.28171888582335, + 25.153860690124343); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.02369704070449, 37.63076835859254, + 23.571223402244986); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.10843191352659, 39.53955175932575, + 23.216202426395558); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.46084508106883, 40.467156733058694, + 19.14915529687441); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.00924071204506, 41.42189803091576, 16.88028648097056); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.01634604482407, 43.52229865074266, + 25.938262972901473); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.46589062322839, 47.81539362787709, 22.40817869156053); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 60.30091840205601, 46.986356249291354, + 27.25660455799539); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.72890131902189, 50.74912128198345, + 25.209626214142638); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 60.68330246796931, 51.51810348085718, 26.95744359197249); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 60.68290562757475, 51.46579613742016, + 23.439491288408483); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.2378396764806, 44.05729619411165, 23.93882988775086); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.81082051475869, 46.60219585018331, + 24.026909558184364); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.26977587966288, 46.601987981405195, + 21.510525719037002); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.87917154843343, 47.104557995389094, + 29.114157753505424); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.36843796061831, 52.44185343361428, 29.75983597263691); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.94676669564231, 47.41071091122114, + 32.437204731849285); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.06974942363658, 50.55873237839677, 33.48089496957557); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.33867493102537, 52.046751577913, 33.65104501303904); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.357288635246995, 48.76747042594203, + 32.92163347065271); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.75779507917912, 47.19949733550021, 36.73515627952681); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.75316527457576, 50.51453191730603, 37.44381873842549); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.19808004837674, 51.80040817869157, 37.92694357307533); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.140746059941804, 48.57054310442572, 37.1707736497978); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.370308779621304, 48.68394497146529, + 41.70518538115575); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.32157299973544, 47.15552364034922, 40.75739823878454); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.83786235307457, 46.88159038512416, + 27.669961071847013); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 74.73149023016744, 49.59718810234703, + 27.563362183000113); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 72.54215956763295, 44.69008654900034, + 25.349862050719985); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 75.42911674666465, 46.01857590989834, + 23.841433916625725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 75.42854983181527, 45.261631202993314, + 27.277391435806344); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.61001927510489, 48.87728183226879, + 22.950054801768776); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 72.50188971616463, 51.36486639706717, + 18.886768207415248); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.71720397596282, 51.44595411769153, + 20.043898106504404); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 68.31745341849656, 52.41747609509052, + 17.002021996296158); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.73842548849163, 48.180505688045656, + 16.17687743300956); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 68.81839827657886, 47.08858989379795, + 19.403076457916022); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.52910162893534, 46.9581427869534, 18.44561396878189); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.79506028194565, 49.58188140141351, + 16.058637892588532); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.43843304735628, 44.54476737594013, + 14.955478287161268); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.91158018065686, 44.72765410635323, + 14.706942817188859); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.04618466306361, 47.53208738047546, + 11.401394610529499); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.02925280622851, 48.9586719074795, 12.406610227143885); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 68.71283873162251, 53.6309951245323, 24.151517442080202); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 68.68564571601347, 59.008541517064145, + 22.290109225594318); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.91231716996109, 56.5963188329113, 27.508484825579202); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.13010695793491, 59.617445859631886, + 24.017838920594127); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.50011338296989, 56.11895763256359, 23.94448013908311); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.85010771382139, 61.56037643146, 27.85311236252315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 68.87871801655392, 60.458823084772675, + 29.26333194754148); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 68.87820779318947, 62.07770512868967, + 26.139574435919727); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.56143467251219, 55.561680335613595, + 27.937866132506898); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.80906307872558, 58.59822744623758, + 29.201746097736123); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.0157035413281, 58.59779281151972, 27.062644090857553); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 72.75038739181375, 55.040213159983374, + 26.359726369099363); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 75.91091877999925, 59.369363921538984, + 27.95984353150157); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 76.43227257265958, 55.134736762538274, + 29.930496239464834); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 77.52320571450169, 53.78209682905628, + 26.869061566952645); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 81.33618050568805, 56.5496050493216, 26.85957519180619); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 80.17795457122341, 58.32865943535281, + 29.657451150837144); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 83.3132771457727, 57.279583506557316, 32.44228806833214); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 83.84759439132242, 53.93300956196379, 33.47603839903246); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 76.33939302316793, 54.798707434143395, + 22.892531841717375); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 80.96815828262595, 56.826996485127935, + 20.39944820287993); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 77.90165917079254, 52.684171737405045, + 19.81735893268831); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 76.43939680260026, 54.6438074001285, 17.36913715559923); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 82.49582372727617, 53.25541403681167, + 20.029876412562835); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 74.36394043614649, 58.96825276843419, + 19.890755508522624); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 76.93488038096679, 62.669734305907255, + 16.175989266412184); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 73.0943157337768, 63.53875807853661, 14.235723194376206); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 73.19770210514382, 59.92953248422087, + 15.117086813560604); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.59329528704788, 60.00867379719566, + 16.847424316867606); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 70.27200574473714, 62.954212177330966, + 18.622718167731207); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.68385048565706, 63.63677765599608, + 15.579783816470767); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.53639593333081, 65.48851052571904, + 14.586038776975698); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 70.63165652518992, 61.67751993650553, 11.66174080653086); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.41284629048717, 60.48378623530746, + 12.291847764465778); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.47617067916399, 64.09386220189728, + 10.424524736384596); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 68.26136664273027, 66.08764503571564, + 10.884708416795798); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 74.5937866132507, 63.12604406818096, 22.314713330057828); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 75.54403038663594, 68.72026531614951, 21.42450583922295); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 71.86892928682111, 66.01785781775578, + 25.278355191050306); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 72.51704523980499, 69.54782871612684, 25.05402698514683); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 70.4049850712423, 66.49442533731434, 20.559450470539325); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 68.34232208322311, 67.8015231112287, 23.13420764201217); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.16004006198268, 68.77077742923014, 17.71367020673495); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 77.58694584073473, 63.345874749612605, + 24.273177368759214); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 81.23804754525871, 63.06967383498999, + 26.718583468762994); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 80.98860501152728, 66.68290562757475, + 27.261102082467218); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 75.41609660229034, 64.1255716391398, 28.94274160021165); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 77.18791337541101, 64.94321402925281, + 34.411825843758265); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 71.99417967421294, 63.09885105257191, 32.00506443932122); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 73.26924675913679, 68.60748705544427, 33.7118560792169); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 73.90179145092407, 67.45413658868438, 30.44521712838732); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 71.91186363808156, 62.02299784572358, 36.40916134396614); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 73.43287728183226, 65.05011527268604, 37.35660833742772); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 70.14630182546581, 65.04968063796818, + 36.100778563059826); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 68.89517744434785, 65.62729128084962, + 31.292509165123402); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 68.86135152500094, 68.64872066215655, 33.09376771608905); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.6867228542273, 68.64819154163045, 29.673608224044752); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 79.4448391851544, 56.79783816470766, 35.7165047809819); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 78.32875392116104, 59.17744434785895, 41.11695453342908); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 81.07203598019578, 57.31359839752069, 40.22553762424884); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 81.72646358516951, 62.31010242261613, 40.6004006198269); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 82.86581125514948, 60.94663441551079, 37.67967421293322); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 79.8716504780982, 64.22472504629805, 36.15297252352697); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 77.6787671491742, 63.80934653615027, 38.71172379908538); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 71.62160323519407, 53.84290789523414, 36.66519898711214); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 74.73404134698968, 49.035186514985455, + 38.01498544918553); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 72.08690804641142, 49.31031029139424, 35.85316905400809); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 76.77971578668885, 49.04850901394611, 33.79354850901395); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 74.84147171094902, 51.56704712952115, + 32.572527306398584); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 78.66510450130392, 53.878037718734646, + 34.230186326013836); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 79.05550096375525, 51.841244945009265, + 36.92089648134851); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 76.35598473109339, 53.18668505990401, 41.41908235383046); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 72.36412940776296, 51.49977323406024, 45.20371140254734); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 76.06946596621188, 50.28823840659133, 46.90532522015193); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 77.90732831928644, 52.59004497524472, 44.90953928719907); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 76.89668921727956, 57.02810007936808, + 46.220378699119394); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 73.61927888431158, 57.258702142938134, + 42.339052874258286); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 71.18666616274237, 59.77707018405835, + 46.959446691107004); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 73.01419176839639, 61.94196681658415, + 41.667863486904274); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 71.76342643334971, 63.90855663479346, 44.28236138931933); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 75.1928455346007, 62.171907479496575, 47.18961411995919); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 76.45313503911713, 60.28219131486451, 44.45389092558298); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 73.83746551268, 66.03497864620734, 42.710703352356475); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 76.89918364261689, 67.79039268301901, + 42.397671869685176); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.37193393552289, 56.84243546619298, 41.44064401526891); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.1546165765902, 60.43994482028799, 40.470085793113874); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.30569938395253, 55.03605578442118, + 38.158036962848186); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.05869458407348, 57.499905514191774, + 36.87053554556106); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.67001776333196, 60.41993272610455, + 36.056181261574515); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.92652783551911, 58.033618050568805, + 37.34627159000718); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 72.03870138705167, 57.73056426924676, 33.39763407536188); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 70.44389432707209, 56.02278997694546, 30.7342114214445); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.41445254922711, 60.387089459163235, + 41.507086435617374); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.03841792962697, 55.211251370044224, + 43.51300124721267); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.55425375108659, 57.51991760837522, 47.05308212706452); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.57946256472278, 60.56937148040365, + 45.311576401224535); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.29003363694773, 59.330549151517445, + 45.183944971465294); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.03065119619034, 56.113023923806644, + 46.44814618844249); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.45030046487018, 57.911825843758265, + 50.487584564798375); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.04809327638989, 61.19896821497411, 49.22362901092256); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.79974677803394, 57.381231339052874, + 50.394705015306705); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.20265316149515, 63.86775766279905, 49.6117389168147); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.98639404361465, 65.22275974148684, + 50.222608564193656); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.91787293548509, 59.17829472013304, 50.55436713405647); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.61179560829964, 53.76042178464795, + 40.461941116444315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.482539022638804, 57.90252844022828, + 36.873899240334104); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.25205034203863, 52.1636305226955, 36.259382440757406); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.537019539665145, 54.49777013492574, + 33.98662080955441); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.150874938584224, 54.96286707736498, + 35.29388865792358); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.25299520012094, 51.40649684417401, + 31.704353906043313); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.23046978343853, 52.94591632336823, + 30.636909936127598); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.22994066291243, 50.921047658641676, + 33.514153974073096); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.968460637212296, 57.36703957065649, + 32.12632752560566); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.98603499754337, 58.70004535318795, + 33.347840054423834); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.9856003628255, 56.726199024906464, + 30.435352810007938); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.573887902037114, 58.69526437129144, + 36.638667372160704); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.08439472391247, 55.18795116973431, + 39.675233379946334); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.637080010582416, 61.11453569673835, + 38.94075739823879); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.391152348917196, 60.277750481877625, + 41.508881665973774); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.75033070032881, 61.50323141464153, 43.54832004232964); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.27578517706641, 57.086152159945584, + 41.43663781699989); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.67134056464719, 60.124078763369745, + 43.165558033183416); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 42.453701953966515, 60.12362523149024, 39.8646396311274); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.750822026531615, 56.806814316489664, + 44.67311689784194); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.78612192448694, 55.951831134963534, + 43.11408216485884); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.78561170112249, 58.07685475641559, 45.91817529007143); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.69600136059564, 53.85101477758041, + 37.935674061755925); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 41.60552175063306, 56.792112324728826, 33.3169054008088); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 44.33058694584074, 53.67984428738804, 31.39268301901055); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 42.700914622623685, 51.11721909369213, + 33.322971389697265); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 41.54901923731056, 56.11196568275445, + 28.329415321818665); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 39.217525227710794, 49.12128198344609, + 31.860274386787104); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 38.217525227710794, 55.58008617105711, + 24.983502777882762); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 35.910181790695034, 48.50585812011036, + 28.498488227068297); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 35.71045768925507, 51.5367549794021, 24.92363656978722); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 37.7452284666843, 57.088344230696556, + 33.835745870970186); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 33.60550285347141, 56.792301296345286, + 35.70422162591179); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 31.607128009372996, 52.97246683548131, + 34.734400393060966); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 34.41660682565479, 52.91658792849314, 32.61820174609774); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 34.41630447106845, 51.03718961411997, 35.59252050342039); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 37.15575040628897, 57.753354246192224, + 39.004346347178654); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 37.86815450319362, 58.23831210552175, + 43.165633621830004); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 34.688896027816625, 56.542839865452216, + 43.68245209569523); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 39.39311765372842, 53.125288181715106, + 40.65125288181715); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 40.19577459465589, 50.40048754677048, 45.79005253410938); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 40.66903511092634, 48.50559355984731, + 40.243093087418266); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 41.28349521901811, 46.6700366604936, 43.273177368759214); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 36.81904078007483, 46.83109716920519, + 44.447069050228656); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 36.02469859027174, 48.98420197286368, + 41.840035526663904); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 39.067349484107496, 44.53637703616917, + 40.03817226652557); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 36.13757133678522, 43.539287199062706, + 41.76469254318002); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 36.42584753769984, 47.36702067349484, 37.26614762462678); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 35.330397974224276, 44.07095884198194, + 37.074587097018025); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 31.787992743489934, 44.88331002683397, + 39.801749877168454); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 33.20803885256434, 47.749499225216375, + 41.110416115499454); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 44.415491893117654, 49.741694697456445, + 46.83068143164897); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.425299520012096, 52.537794323292644, + 43.5475263615405); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.3631278581957, 52.66487773536415, 48.29989795532711); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.12470236970407, 49.232378396764815, 48.2835330133414); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.99406629124306, 50.057579651536344, + 45.61738916814695); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.20601685626819, 53.47987452284667, + 45.468139385464305); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.9193469140935, 55.117597036925055, + 49.818171510639104); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.31628179447447, 54.46878188896028, 52.34551570354133); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.66051249102385, 50.395914433652074, 40.677708908122); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.111436562228356, 44.8775274953702, 39.63116519898711); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.917797346838505, 48.38867682074153, + 36.939963717449636); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.16502891265733, 45.430326165010015, + 35.79776257606108); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.98575154011868, 50.69394156997619, + 36.920499640953935); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.700952416946976, 47.395857742167124, + 32.004743187573226); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.88493518273555, 50.40475830530255, 32.15739445935221); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.345874749612605, 50.404229184776455, + 32.79029819721078); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.67506330549152, 45.46024037189615, 36.0333723874674); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.51585471862126, 48.20601685626819, 37.90196152537889); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.20577119316679, 48.20573339884349, 34.39733172077555); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.225934464643416, 41.4629993574965, + 40.023904909482596); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.01041233606712, 42.147133300578254, + 43.44298726331305); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.442930571828114, 39.729751691295974, + 45.180108847651084); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.417929626970036, 37.75006614006576, 42.11145545939); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.3112740466382, 35.038852564344836, 43.5092596092067); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.24997165425753, 37.57566423523187, 45.04015646849844); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.96694886428059, 38.96127971578669, 46.6648588382025); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.655561434672514, 40.47728561170113, + 42.39374126006274); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 60.73048868060018, 40.480346951887825, + 37.16274235609812); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.33276011943006, 38.33302467969312, 42.12207566423523); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.969972410144, 37.99293246154428, 38.98469329906648); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.60949015457878, 40.63095733020901, 42.29812162213236); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.370233190974716, 34.850882497448886, + 40.52216637061114); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.32716655958276, 31.742979704448395, + 36.14189878680222); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.59210476586417, 30.703560225254172, + 39.14142635776106); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.64813485014552, 34.9003741638006, 37.23630900638724); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.601836804112025, 30.86386484749991, + 34.469140935031554); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.31907857439813, 36.48463660758154, + 35.643712914320275); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.14314599947088, 33.8536603802109, 34.54168713859179); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.115178200234325, 33.62222684152841, + 39.629143202690955); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.9617332476662, 35.03254091235496, 39.397860841301636); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.25577308288295, 30.867871045768926, + 39.34453305113573); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.77788276200915, 30.312048830265695, + 36.295230356400474); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.47518802675839, 30.037794323292644, + 41.427510487924714); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.654238633357274, 26.597660531388186, + 35.45453342907896); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.008560414225784, 24.235685400052912, + 36.651158396008924); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.23957821535206, 27.432348161306173, + 42.45122642579085); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.4506784081031, 32.16952643712914, 30.64386409161344); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.07337767867267, 35.15522128576288, + 27.107751615707322); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.85658944026607, 32.98758456479837, + 23.575248497675652); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.9139612230243, 29.312918099701427, + 26.312899202539782); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.2064703881477, 28.158188140141352, 25.6589818209305); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.600154956725504, 30.00525341093768, + 23.860860198798143); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.599569144714465, 30.079065724328206, + 27.378415661967576); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.832419970520434, 37.66797686987415, + 24.02265769681394); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.13830832608942, 41.30365849049473, 26.31202993310405); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.419592577194905, 39.952020106579994, + 20.737405041762727); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.85065573150913, 42.94871310329189, + 22.142031066933747); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.316621943384106, 41.24749612608186, + 22.94077629540043); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.52197739899468, 44.63220454287766, + 19.031879511697344); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.51271778978798, 45.89651914282475, + 20.385256434483544); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.512169772100236, 42.81042367436411, + 18.69566121168601); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.688971616463206, 45.30203333459315, + 24.934937072451717); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.73406024415133, 44.1540874560641, 26.27073963490684); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.73358781511018, 46.58101213197778, + 23.723440039306098); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.5480554820666, 35.453116141955476, + 22.543992592312637); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 42.09881325824861, 36.55081446766696, + 21.678370308779623); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 41.63103291885559, 31.85001322801315, 20.81752900714313); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 44.401148947428105, 33.30758910011717, + 19.170660266827923); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 44.0631921085453, 29.514701991760838, + 23.160739256963605); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.49098605389471, 34.03029215011905, + 26.929721455837335); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 41.24770399485997, 31.507483276011946, + 29.38886579235799); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.81333383725765, 34.31546921652368, 31.55975282512567); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.245549718432294, 32.62192448694206, + 33.48998450432745); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.625250387391816, 31.578177557730832, + 33.41356438262973); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.07645791602102, 37.9622623681923, 29.10610756264409); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 38.56785970747194, 39.52462300162516, + 32.396500245663105); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.02286556559205, 42.33196643864092, + 29.629464454438946); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 40.597074719377154, 43.822782418080806, + 31.800181412751805); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.6885180845837, 40.48962545825618, 31.442495937110245); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 40.45105635133603, 42.56714161532938, + 36.252579462564725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.303034884160404, 39.5600929740353, 35.26941683359159); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.05228844627537, 41.67096262141426, + 40.060697683207984); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.6453947617068, 39.71678823840659, 39.94584073472164); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 38.82950980762689, 37.72699270569561, 26.29317056578102); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 36.217185078801165, 39.00542348539249, + 22.891360217695304); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 32.97259911561284, 38.42616878944783, + 26.606409917230433); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 32.84838807211157, 42.01022336445066, 26.56770853017877); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 33.797233455534986, 37.964076495710344, + 21.101477758040744); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 30.699383952530333, 38.809119770210515, + 19.60382100608489); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 40.51608148456102, 41.92715144185344, + 23.568445519482975); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 38.835311236252316, 47.52685286669942, + 22.72183378056616); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.890793302845914, 44.51806568653389, + 22.578857855550098); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 41.737480630409316, 48.72245738690049, + 26.26210363203447); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 41.896216788238405, 45.267205865678974, + 26.940719603915493); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 42.71992516723988, 49.77873313428323, + 20.669734305907255); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.407970822782424, 49.575872104009974, + 22.92981594164557); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.407385010771385, 47.60574851657281, + 20.01479647756907); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.46364186099248, 45.2624815752674, 27.122604784761332); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.72667145394762, 48.292112324728826, + 25.35434067803016); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.59533618050569, 48.29160210136438, + 28.685815790468272); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 37.2886730413092, 48.423296420877584, 18.99682527684342); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 38.77210023054538, 44.97569825012283, + 14.417457197928872); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 34.21038210060849, 48.20573339884349, + 15.877508598208552); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 35.067840810310294, 47.09361653879587, + 12.477587966287466); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 34.843191352658835, 42.63632412411656, + 14.181998563815716); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 33.248951207528634, 43.962092293737484, + 17.016308250500774); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 32.98365395517593, 46.855323330435766, + 10.813692883328924); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 29.569995086737972, 46.12007256510072, + 10.213745795381534); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 38.62502362145206, 47.336879700668966, + 10.354416266676745); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 42.98680978117087, 50.50347707774292, + 10.478041498166975); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 41.72104009977702, 52.088797762576064, + 6.107354775312748); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 42.01521221512529, 48.5675573528856, 6.624003174723157); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 37.509864318379385, 47.948826486261765, + 6.493650553686837); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 36.822385577686234, 51.35702407498394, + 6.858082316036132); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 38.120015873615785, 52.34502437733853, + 2.681110397218338); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 40.17733096488908, 49.390717714199326, + 2.5060659888884693); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 36.79541932801693, 48.840148909633776, + -0.4094070070675385); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 36.14427982916966, 46.841792962697006, + 2.4171737405041767); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 32.26754601458861, 48.711912770701844, + 2.2447749348047923); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 33.86732302808119, 51.3708379001474, 3.7662988019199517); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.6700366604936, 54.47819267546015, 10.21690162137647); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.40048754677048, 58.547242904115805, + 11.050228655655921); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 37.987527873313425, 57.78444007710042, 8.68058127669224); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 39.09038512415435, 60.95657432253675, 9.68613704221626); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 41.660493593862206, 61.3115575040629, 6.145999470879474); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.16948864280585, 58.1779545712234, 6.85762878415662); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.454986960958465, 56.97284477871424, + 3.3072867455308215); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 41.673400355266644, 54.93125212593069, + 14.89245625307079); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 38.48372954382252, 57.92558297743679, 18.49671189387354); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 42.7313957443592, 53.759571412373866, + 18.902433954420047); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 40.994954457840436, 55.00230545372086, + 21.68783778676443); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 39.45056502513322, 51.02660720359802, + 19.177633319475415); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 40.18863146755357, 59.99259231263465, + 22.102611587739524); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.65028912657319, 61.939661362863305, + 21.26662005366794); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 41.06765183869383, 64.9550814467667, 23.772005744737143); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 40.47248573264296, 65.67483653955176, + 19.612268037340794); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.250784232208325, 65.11636872141806, + 25.054329339733172); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.878302278997694, 67.6312407876337, + 22.623001625155904); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 43.82830038928153, 67.63063607846102, 25.48240674250728); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.31082051475869, 60.77565289693488, 24.3310215805586); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 45.81352280887411, 58.85352810007937, + 29.278392985373596); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.53070788767528, 58.93111984579917, 27.95389092558298); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.54387920934276, 56.80305378132205, + 30.177708908122003); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.05871348123512, 56.58227824180808, + 24.447806039532864); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 50.949374503949514, 51.76335084470313, + 26.689859783060584); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.36231528024491, 54.01256661249481, + 25.467818133716317); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 52.52813787369137, 54.012434332363284, + 28.88582334933293); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.396972674704266, 52.29897199440644, + 26.36688839336332); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.026947352507655, 55.02517101931291, + 28.117748214218228); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.048338939491295, 55.02488756188821, + 24.599474658906235); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.532106277637105, 60.749574813862964, + 33.094221247968555); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 49.77081522355343, 66.13207226274614, + 31.991250614157757); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 47.13248800030235, 63.62354964284364, + 36.715465437091346); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 48.573698930420655, 66.80018141275181, + 36.748214218224426); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 46.4849011678446, 70.29243357647682, 33.926773498620506); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 42.63229902868589, 63.22856117011226, + 33.937110246041044); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 42.11871196946219, 71.02139158698364, 31.77007823424922); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.73373899240334, 66.80437658263729, 33.26130995124533); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.28986356249291, 62.50946747798481, 36.34336142711365); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.1905589780415, 63.290430477342305, 32.05663479345403); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 58.256207717600816, 66.79449336709627, + 32.69507539967497); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.37057333988436, 65.9740919913829, 36.328753921161045); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 59.6091689028308, 61.01576023281303, 36.00081257795079); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.62562833062475, 60.81191655013417, 34.20246418987868); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.62509921009865, 62.02059790619449, 37.50667069806116); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.79196114743566, 63.33260894213689, 31.76748932310367); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 62.08076646887638, 66.31709437242526, + 31.033070032881064); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.67908840092218, 66.31654635473753, + 33.405268528666994); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 56.544861861748366, 63.26461695453343, + 40.304943497486676); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.54095014928758, 68.95706564873956, 41.90007180921426); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 55.82556030084282, 64.38922483842927, + 44.897898635624934); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 54.540761177671115, 68.55669148493897, + 47.79180997014249); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.50617937185835, 66.69222192826638, 48.11536717185079); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 57.50563135417061, 69.69241089988284, 46.27758040742281); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.97569825012283, 65.13069276994595, 43.28888091008731); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 51.99869609584641, 68.12672436600023, 45.13222344003931); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 53.01014777580408, 68.12617634831248, 41.76240598662081); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 61.33759779281152, 69.67336256094336, 43.65792357987831); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.08849540798973, 65.11822064325939, 43.55997959106542); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.20407044861861, 70.77680562379531, 42.58870327676783); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.7054877357421, 69.7344192902226, 44.84024339544201); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.53454401148947, 66.80091840205601, + 41.799293246154434); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.60342416569031, 64.23305869458407, + 39.937979515476776); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.09807626894441, 66.69894931781246, 40.06940927472694); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.43045844514154, 66.69876034619601, 37.43527722136135); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.46830945991913, 71.27075853206848, 38.64883404512643); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 70.25586756869119, 71.32930193884879, 40.7937752749537); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 70.2553006538418, 69.23623341774066, 37.96575834309687); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.83663403756755, 63.64711440341661, 46.77924335764768); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.34989984504328, 65.99202539778526, + 52.028704788540765); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.74989606561094, 62.03639593333082, + 52.649873389016975); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.37200952416947, 60.76163120299332, 49.753259760384); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.53718961411997, 61.14976000604709, + 52.579235798783024); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 67.24466155183492, 61.14352394270381, 55.26750822026532); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.23183037907707, 56.85558789069882, 53.18942514834272); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.00205979061944, 57.04917041460373, 54.55351676178238); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 66.47014248459881, 58.391114554593905, + 48.892550738879024); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 65.16329037378587, 54.456668808344986, + 54.254299104274544); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 63.4001285006992, 51.987849125061416, 52.42403341018179); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 64.83663403756756, 55.196228126535395, + 46.43796061831513); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 69.09629993574966, 68.49040024188368, 52.43338750519673); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 74.15550474318758, 65.89100117162403, 50.88204391700367); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 72.17374050417628, 71.05304433274124, 52.31924864885294); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 75.6479647756907, 70.05306322990288, 52.95084848255792); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 76.69751313352735, 69.95878529044937, + 48.863014475225825); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 73.27398994671, 67.1170868135606, 47.32455875127556); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 71.03446842284289, 69.82954760195018, 47.28204013757134); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 73.83850485657055, 69.82928304168715, 45.1569409274727); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 72.23933255225066, 73.91675800294797, + 48.826183907177146); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 75.268112929438, 74.40472051097925, 50.547526361540505); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 75.26765939755849, 74.0803696284818, 47.0441815639291); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 77.25873993726142, 65.07640122453608, 53.17211534827469); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 75.64435541781624, 63.29723345553498, 58.49805359235043); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 77.89782304697835, 60.6484183075702, 54.7272761631203); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 80.77370648928532, 62.06169923277525, 56.38257303752977); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 80.0911788049435, 59.88716504780982, 60.0703730299709); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 76.62468347254243, 59.38493518273555, 59.35360368872596); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 78.0197853282437, 55.40385124154352, 58.66863827053177); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 78.6402169394157, 56.82111946785593, 55.46558826864205); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 82.53652821346233, 55.416474545523265, 59.5182357609887); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 80.69619033221211, 57.654484296458676, + 53.26988926263276); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 84.02462300162516, 57.53218186628369, 52.06143467251219); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 86.61309951245323, 55.641407460599424, + 58.100041573755625); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 75.8143731811482, 66.7760686344911, 60.65994557617446); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 79.01821686382706, 68.46313163762804, 63.83376166899732); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 81.0713556823765, 69.21149703314563, 60.969821232850826); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 77.72610453909824, 71.577100419517, 65.46407649571034); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 77.72502740088439, 76.7283344041725, 63.54249971654257); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 74.51708303412828, 75.45436335462414, 62.94568955742849); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 78.9160021164821, 73.92388223288862, 67.86229638308326); + mol.push_back(atm); + + } else if(name == "uracil") { + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 0.06449601269889263, -1.864977890320874, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, -2.2173872784307798, 1.8555500963755245, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.3031955100343926, -0.7713141086208852, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -0.013798707434143393, 3.216586038776976, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.2604784761328847, 2.092000831475113, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.436004762084735, -0.653662269927057, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.365682754450282, -1.8838089119014325, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.265166861937337, -1.939784194413999, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.09321780868513549, -3.77557919800446, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -3.9128425110548397, 2.7156166143845195, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -0.23744472580218454, 5.2467666956423145, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.9904588230847726, 3.163534147171095, 0.0); + mol.push_back(atm); + + } else if(name == "uracil_dimer") { + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 0.06449601269889263, -1.864977890320874, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, -2.2173872784307798, 1.8555500963755245, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.3031955100343926, -0.7713141086208852, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -0.013798707434143393, 3.216586038776976, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.2604784761328847, 2.092000831475113, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.436004762084735, -0.653662269927057, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.365682754450282, -1.8838089119014325, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.265166861937337, -1.939784194413999, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.09321780868513549, -3.77557919800446, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -3.9128425110548397, 2.7156166143845195, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -0.23744472580218454, 5.2467666956423145, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.9904588230847726, 3.163534147171095, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 0.06449601269889263, -1.864977890320874, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, -2.2173872784307798, 1.8555500963755245, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.3031955100343926, -0.7713141086208852, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -0.013798707434143393, 3.216586038776976, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.2604784761328847, 2.092000831475113, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.436004762084735, -0.653662269927057, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.365682754450282, -1.8838089119014325, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.265166861937337, -1.939784194413999, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.09321780868513549, -3.77557919800446, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -3.9128425110548397, 2.7156166143845195, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -0.23744472580218454, 5.2467666956423145, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.9904588230847726, 3.163534147171095, + 37.79432329264145); + mol.push_back(atm); + + } else if(name == "uracil_trimer") { + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 0.06449601269889263, -1.864977890320874, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, -2.2173872784307798, 1.8555500963755245, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.3031955100343926, -0.7713141086208852, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -0.013798707434143393, 3.216586038776976, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.2604784761328847, 2.092000831475113, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.436004762084735, -0.653662269927057, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.365682754450282, -1.8838089119014325, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.265166861937337, -1.939784194413999, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.09321780868513549, -3.77557919800446, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -3.9128425110548397, 2.7156166143845195, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -0.23744472580218454, 5.2467666956423145, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.9904588230847726, 3.163534147171095, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 0.06449601269889263, -1.864977890320874, + 18.897161646320725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, -2.2173872784307798, 1.8555500963755245, + 18.897161646320725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.3031955100343926, -0.7713141086208852, + 18.897161646320725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -0.013798707434143393, 3.216586038776976, + 18.897161646320725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.2604784761328847, 2.092000831475113, + 18.897161646320725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.436004762084735, -0.653662269927057, + 18.897161646320725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.365682754450282, -1.8838089119014325, + 18.897161646320725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.265166861937337, -1.939784194413999, + 18.897161646320725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.09321780868513549, -3.77557919800446, + 18.897161646320725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -3.9128425110548397, 2.7156166143845195, + 18.897161646320725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -0.23744472580218454, 5.2467666956423145, + 18.897161646320725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.9904588230847726, 3.163534147171095, + 18.897161646320725); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, 0.06449601269889263, -1.864977890320874, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{7}); + translate(atm, -2.2173872784307798, 1.8555500963755245, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -2.3031955100343926, -0.7713141086208852, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, -0.013798707434143393, 3.216586038776976, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.2604784761328847, 2.092000831475113, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{6}); + translate(atm, 2.436004762084735, -0.653662269927057, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.365682754450282, -1.8838089119014325, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.265166861937337, -1.939784194413999, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.09321780868513549, -3.77557919800446, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -3.9128425110548397, 2.7156166143845195, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -0.23744472580218454, 5.2467666956423145, + 37.79432329264145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.9904588230847726, 3.163534147171095, + 37.79432329264145); + mol.push_back(atm); + + } else if(name == "water") { + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 0.0, -0.1432223429807816, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 1.6380335020342418, 1.1365568803584036, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -1.6380335020342418, 1.1365568803584036, 0.0); + mol.push_back(atm); + + } else if(name == "zsm5_8") { + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.047960996258363, -7.549416077705129, + 8.477266714539477); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.117011224914019, -7.24895120752863, 7.934918175290072); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 11.907101553346688, -7.390679919876035, + 7.524849767564913); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.685324464265468, -7.880116406515742, + 9.886994973355003); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.665709210476586, -7.402018216863827, + 10.580520805774974); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.599228995804831, -4.590120563891303, + 6.644242034846367); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.35496428436449, -9.488264862617635, 5.41592652783552); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.405986620809555, -4.680826939793643, + 6.324880003023546); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.096564496012699, -9.435352810007938, + 6.122680373407915); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 4.701613817604596, -11.865527797724782, + 4.393590082769569); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 4.809327638988624, -2.7211912770701843, + 4.425715257568314); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 13.800597150308024, -11.884424959371103, + 4.253751086586795); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.1561661438451947, -8.473487282210213, + 11.888204391700368); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.30258135228089, -8.375222041649346, + 11.27971578668884); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 13.817604595789714, -2.76276503269209, 4.48618617483654); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.691825087871802, -14.320269095581844, + 5.782531463774141); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 6.322990286858914, -3.3618050568804567, + 1.9029441777844966); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 6.247401640273631, -11.5896292376885, + 1.8311349635284782); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.746135530443329, -14.427982916965872, + 5.48017687743301); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.293624097660532, -16.10605087115915, + 8.622774859216145); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.4169469745644205, -11.432782796024037, + 12.39275860765713); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.704221625911789, -14.96277259155675, + 10.325409123549644); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.906761404437054, -3.1237008201368157, + 1.649722211723799); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.478287161268378, 0.08692694357307533, + 5.300653841792963); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.909482595714124, -15.28213462337957, + 10.574851657281076); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.132506897464005, -7.196039154918931, + 14.055708832533353); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.347556596999131, -16.164632072262748, + 8.065308590649684); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.22835330133414, -16.10605087115915, + 7.936807891454705); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.156203938168487, 0.04913262028043388, + 5.355455610567293); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.875165350164405, -11.330738123133907, + 11.455459389999623); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -0.21542764276805626, -7.974602214747345, + 10.125099210098643); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.735326353981634, -11.604746967005557, + 4.832004232964209); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.2865943535281, -11.961903322121017, + 1.2831172757851772); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.7838920594126761, -7.056200158736158, + 14.535696738349902); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.54756415586379, -7.075097320382479, + 9.758494274160022); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.77878982576817, -3.233304357685476, + 4.633584035677841); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.8670395706564875, -2.9668543784723536, + 3.862579840507956); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.77822291091878, -12.116860047620849, + 3.764314599947088); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.861899542688688, -7.447371404814997, + -0.7974602214747345); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.107071317888053, -7.451150837144262, + -0.6821875354321781); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.617786008541517, -10.380210892323975, + -0.9089534751880268); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.632903737858574, -4.522090781964549, + -0.8692694357307533); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.2808874107109114, -14.376960580520805, + 11.776711137987075); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.306360784610153, -14.286254204618466, + 11.703012207566424); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.404096904644923, -4.510752484976757, + -0.9769832571147814); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.451339808760725, -10.37643145999471, + -1.1640651574133565); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.505272308099325, -10.722249518122378, + -1.7083034128273935); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.509051740428589, -3.7794323292641447, 0.0); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.1882913186439397, -7.4322536754979405, + 7.914131297479119); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.7442080199554029, -4.673268075135114, + 6.802978192675461); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.340867001776333, 2.8912657318870707, + 4.009977701349257); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.406137798102725, 2.8912657318870707, + 4.694054952946067); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.8575909898333272, -9.435352810007938, + 5.678597074719377); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.286934502437735, 2.8345742469481086, + 4.5655542537510865); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 0.03968403945727352, -14.906081106617787, + 9.832193204580673); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 17.42507275407234, -7.078876752711743, + 16.763672096451113); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -1.2094183453645264, -11.920329566499111, + 4.132809252050342); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 21.024982047696437, -7.120450508333648, + 8.018065686533884); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.090933141842097, -15.076155561434673, + 14.611285384935185); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.478287161268378, -18.948183982765787, + 7.275407233833479); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -1.097925091651234, -2.9177217581919197, + 3.991080539702937); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 19.738085339581996, -11.869307230054046, + 4.752636154049663); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.156203938168487, -18.910389659473147, + 7.330209002607809); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 0.8069088022978949, -7.128009372992176, + 17.383498998450435); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.960731698098947, -9.518500321251748, + 6.192599871499302); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 19.736195623417366, -2.6985146830945994, + 4.506973052647492); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.36116255338448, -4.6392531841717375, + 18.17340035526664); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.7933406402358365, -15.91329982236668, + 14.320269095581844); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.890245285158169, 4.571223402244983, 7.152575683132394); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 21.14592388223289, -4.582561699232775, + 6.383461204127141); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.0295551608148457, -9.480705997959108, + 18.823462715900074); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.776900109603538, -9.563853509202918, + 18.30945991912015); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.604255640802755, -15.78290940700707, + 10.446350958086095); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.864129407762954, -3.0934653615027026, + -2.81756680146642); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.875467704750747, -11.778600854151707, + -2.9120526096980233); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.944555727729695, 4.677047507464379, + 6.848331380626631); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.647832495559167, -4.563664537586455, + 18.713859178351413); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 14.112400317472316, -3.2484220870025324, + -3.104803658490495); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.273328546052383, -14.358063418874485, + 5.542537510865868); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.947995011149327, -11.387429608072868, + -3.5791224158131447); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.57900903284327, -14.435541781624401, + 6.082996333950641); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.9955402698514686, -0.12094183453645263, + 5.155145697116294); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.932159189689709, 4.034544011489474, + 2.3073434370157604); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.5435579575947695, -3.9211610416115503, + 1.980422540534412); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.72500850372274, 3.7151819796666543, + 2.056011187119695); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.412714010355646, -6.880456555425376, + 16.395177444347862); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.312559053630146, 0.14739786084130163, + 5.3157715711100195); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.981291809970143, -7.609886994973356, + 9.051740428587626); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.1788427378207795, -15.981329604293437, + 8.08042631996674); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.713178880532144, -11.943006160474697, + 1.904833893949129); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.503873918137496, -11.801277448127292, + 1.4248459881325826); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.72451717751994, -3.0859064968441743, + 1.6894062511810728); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.2147473449487887, -14.41664461997808, + 19.01432404852791); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.195850183302468, -7.394459352205299, + 17.46286707736498); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.7593257492724594, -7.668468196076949, + -1.175403454401149); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.653199289466722, -11.387429608072868, + 21.6826032729884); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.511848520352245, -7.218715748894516, + 9.718810234702747); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 17.53656600778563, -16.079594844854306, + 16.62194338410371); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 20.824672134245436, -16.278015042140673, + 8.452700404399259); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -0.030235458634113158, -3.214407196039155, + -2.1845118863146755); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.0956952265769684, -11.876866094712575, + 20.648928530934654); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.446199780792924, -11.566952643712916, + 20.54499414187989); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 0.8069088022978949, -16.300691636116255, + 17.137835897048266); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 4.8187762198117845, -21.760081635738313, + 8.14467666956423); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 13.825163460448241, -21.71850788011641, + 8.205147586832458); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.45564836161609, -3.015986998752788, + 20.711289164367514); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.3300200309913452, -4.711062398427756, + -0.9278506368343475); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.713859178351413, -11.022714388298878, + -2.505763634302128); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 21.348123511848524, -7.564533807022186, + -0.23810423674364112); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.892172795646093, -14.324048527911108, + 19.433841037076235); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.817604595789714, -3.2484220870025324, + 22.156922030311048); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.7277296949998115, -22.121017423183037, + 10.981140632676972); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.580671983068143, -11.778600854151707, + 22.34967307910352); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.190181034808572, -2.7211912770701843, + -4.178162440001512); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -0.08692694357307533, -11.924108998828375, + -2.87236857024075); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 4.833893949128841, 7.11289164367512, 8.377111757813976); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 1.8953853131259684, -2.7211912770701843, + 21.083563248800033); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.3904909482595715, -11.876866094712575, + -4.612797157866888); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.3478967459087645, 7.037302997089838, + 11.347745568615595); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.569333686080351, -3.0934653615027026, + 22.446048603499754); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.313390528742584, -22.361011376091312, + 10.727918666616274); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.331909747155977, -10.62398427756151, + -1.3511470577119318); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 0.030235458634113158, 3.214407196039155, + 2.1845118863146755); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.21047658641672, -10.722249518122378, + 23.55342227597415); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.968970860576743, -4.093125212593069, + -2.7986696398200994); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 21.087342681129297, -10.525719037000643, + -0.7426584527004044); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 13.9347669979969, 7.131788805321441, 8.237272761631203); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.387089459163233, 7.409577081522356, + 10.799727880872293); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 21.212063947995013, -4.620356022525416, + -0.8541517064136968); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.6780679541932804, -18.84991874220492, + 7.3150912732907525); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -5.6426924675913686, -7.037302997089838, + 13.91398012018595); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.6988548320042332, 0.12094183453645263, + 20.10657999168525); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.956423145243587, -0.14739786084130163, + 19.945954117691524); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -5.8241052193960465, -11.548055482066594, + 11.948675308968594); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.740995502475528, -11.566952643712916, + -4.716731546921652); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.750444083298692, -3.015986998752788, + -4.55043652443403); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.190181034808572, 2.7211912770701843, + 4.178162440001512); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -6.4798367285233756, -8.620885143051515, + 11.466797686987414); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.3300200309913452, 4.711062398427756, + 0.9278506368343475); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.596696776144224, 4.093125212593069, + 2.7986696398200994); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.353603688725954, 4.620356022525416, + 0.8541517064136968); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.8187762198117845, -15.748894516043691, + 9.526059185910277); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.156544087078121, -10.37643145999471, + 24.09766053138819); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 20.81522355342228, 3.015986998752788, 4.55043652443403); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.49639064212555, -11.55183491439586, + 11.833402622926036); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.501530670093352, -16.03046222457387, + 16.49344268490873); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.322990286858914, -10.380210892323975, + 24.352772213613516); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.767451528780377, -21.96606069768321, + 8.768283003892815); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.855701273668695, -22.232510676896332, + 7.997278808722931); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.567103821006086, -7.447371404814997, + 24.464265467326808); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.109301182962321, -4.510752484976757, + 24.284742431686762); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.630031369288332, -19.12014815374731, + 7.475717147284478); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.856268188518087, 6.880456555425376, + 8.866548244453684); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.338108016175971, -4.522090781964549, + 24.39245625307079); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.1523867115159305, -15.764012245360748, + 17.264446880078612); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.9445179334064022, 4.563664537586455, + 6.54786651045013); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.326240598662081, -9.480705997959108, + -6.440152689066102); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -5.130579386976076, -7.11289164367512, + 16.884613930987566); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.640840545750027, -18.876374768509773, + 17.786008541517067); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 6.230394194791943, -23.6800332590045, 6.305982841377226); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.81227559620545, -7.451150837144262, + 24.579538153369366); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 25.254166824143017, -8.61710571072225, + 11.721909369212746); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.8991647454552325, 7.394459352205299, + 7.798858611436562); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.84115045920103, 3.0859064968441743, + -1.6894062511810728); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 23.336104917041464, -7.131788805321441, + 17.02445292717034); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.037151819796668, -23.587437166937526, + 5.986620809554405); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.125439359008277, -23.18114819154163, + 14.392078309837862); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.49862050719982, -15.905740957708153, + 9.815185759098984); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.77036169167391, -22.090781964548924, + 15.448429645867193); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.383272232510677, -19.146604180052158, + 17.94663441551079); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.5435579575947695, 3.9211610416115503, + -1.980422540534412); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.129218791337543, 8.275067084923844, + 14.339166257228165); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.9445179334064022, -4.563664537586455, + -6.54786651045013); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.883782455875128, -7.409577081522356, + 14.461997807929249); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.230394194791943, -23.508069088022978, + 13.607846101515552); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.001587361578292, -23.519407385010773, + 13.500132280131526); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.522090781964549, -22.247628406213387, + 15.735666502891267); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.759023394686118, 7.218715748894516, + 15.542915454098795); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.90970936165388, 4.6392531841717375, + 7.088325333534903); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.9955402698514686, 0.12094183453645263, + -5.155145697116294); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.016705090895348, 8.61710571072225, + 13.539816319588798); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.1831512906761406, 8.620885143051515, + 13.794928001814128); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.67417513889414, -4.093125212593069, + 22.463056048981446); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 6.279526815072376, 9.51094145659322, 7.214936316565252); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -6.527079632639178, -14.488453834234098, + 11.65387958728599); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -0.38172266525567866, -11.924108998828375, + 22.389357118560795); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -1.1017045239804981, -21.695831286140823, + 8.12388979175328); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.41906345666881, -11.022714388298878, + 22.755962054499417); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.124948032805474, 4.582561699232775, + 18.878264484674403); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 17.071695831286142, -9.563853509202918, + -6.952265769681394); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.511432782796024, -14.41664461997808, + -6.247401640273631); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.4475225821081674, 4.673268075135114, + 18.458747496126083); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.655958275067086, -4.6392531841717375, + -7.088325333534903); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.686496088287539, 7.609886994973356, + 16.209985260213916); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 17.25310858309082, -0.14739786084130163, + -5.3157715711100195); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 17.1869685173287, -14.324048527911108, + -5.827884651725311); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.537926603424166, 9.563853509202918, + 6.508182470992857); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -1.1035942401451302, 7.128009372992176, + 7.880116406515742); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -0.3269208964813485, -3.214407196039155, + 23.077213802486867); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 19.734305907252732, -21.916928077402776, + 8.639782304697835); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 25.26739483729544, -14.477115537246306, + 11.761593408670018); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.932159189689709, -4.034544011489474, + -2.3073434370157604); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.444310064628294, -21.71850788011641, + 16.80902528440228); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.732945311614195, -9.563853509202918, + 18.753543217808684); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 17.532786575456367, 2.6985146830945994, + 20.754752636154052); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 1.097925091651234, 2.9177217581919197, + -3.991080539702937); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -6.024415132847047, -15.87550549907404, + 14.280585056124572); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 19.84390944480139, 7.078876752711743, 8.498053592350429); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 1.1035942401451302, -7.128009372992176, + -7.880116406515742); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -6.185041006840773, -4.571223402244983, + 18.11103972183378); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.949166635171398, -11.117200196530481, + -2.743867871045769); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 1.8840470161381762, -22.015193317963643, + 17.181299368834804); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.7593257492724594, 7.668468196076949, + 1.175403454401149); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.864129407762954, 3.0934653615027026, + 2.81756680146642); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.596885747760687, -11.597188102347028, + -2.0503420386257987); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -6.57432253675498, -9.51094145659322, + 18.046789372236294); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.326316187308667, -4.677047507464379, + 18.41339430817491); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 0.8031293699686307, 2.9177217581919197, + 21.270645149098605); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.08813636191844, -22.083223099890397, + 10.9414565932197); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.07868778109528, 7.056200158736158, + 10.726028950451644); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.244000151177293, 7.120450508333648, + 17.24366000226766); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.840659132998223, -3.7151819796666543, + -2.056011187119695); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.66661627423561, -22.213613515250014, + 14.815374730715448); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.217544124872447, 7.564533807022186, + 0.23810423674364112); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -9.425904229184777, -8.275067084923844, + 10.92255943157338); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -5.113571941494388, -16.236441286518765, + 17.11704901923731); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 17.829472013303604, 2.6985146830945994, + -4.506973052647492); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.45326731924865, 3.2484220870025324, + 3.104803658490495); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 1.8934955969613365, 7.4322536754979405, + 17.347594391322424); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.957481386295782, -15.635511546165764, + 14.533807022185268); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.72141804300994, 7.075097320382479, + 15.503231414641522); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 23.44381873842549, -16.278015042140673, + 17.056578101969084); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.991798631845498, -11.961903322121017, + 26.54484296458672); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 17.721758191919577, -7.078876752711743, + -8.498053592350429); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.054121470955063, -7.668468196076949, + 24.086322234400395); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -0.07936807891454704, 7.974602214747345, + 15.1366264787029); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 28.13976340753619, -8.275067084923844, + 10.92255943157338); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 21.138365017574362, 7.196039154918931, + 11.206016856268189); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.72927926225481, -26.387996522922258, + 5.106013076835859); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.611965682754452, -3.1237008201368157, + 26.911447900525342); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.952605918591027, -11.5896292376885, 27.09286065233002); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 6.026304849011679, -3.3618050568804567, + 27.164669866586042); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.517479874522847, -26.248157526739487, + 4.695944669110699); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -0.3344797611398768, -23.09044181563929, + 15.42953248422087); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.586530103178504, 11.447900525341094, + 4.153596129861295); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.586530103178504, -26.548622396915984, + 4.153596129861295); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.8670395706564875, 2.9668543784723536, + -3.862579840507956); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.72927926225481, 11.60852639933482, 5.106013076835859); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.6267054688385802, -10.62398427756151, + 23.910578631089614); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.8991647454552325, -7.394459352205299, + -7.798858611436562); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 21.178049057031636, -22.920367360822404, + 10.65044030386636); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.5274197815488115, -26.448467440190484, + 13.31305037983295); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.233720095241697, -14.409085755319552, + 19.275104879247138); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.49208208927019, 3.233304357685476, + 20.628141653123702); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.37869911939227, -23.67247439434597, + 5.827884651725311); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.772591556748178, -26.44468800786122, + 13.428323065875507); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.511432782796024, -23.579878302279, 6.247401640273631); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.6248157526739484, -4.711062398427756, + 24.333875051967198); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.248762235912166, 3.9211610416115503, + 23.28130314826713); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.546354737518428, 3.0859064968441743, + 23.57231943762047); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -6.525189916474545, -14.316489663252579, + 18.955742847424318); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.949166635171398, 11.117200196530481, + 2.743867871045769); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.517479874522847, 11.748365395517594, + 4.695944669110699); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -9.420235080690881, -14.815374730715448, + 10.86964737896368); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.5274197815488115, 11.548055482066594, + 13.31305037983295); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 20.917268226312412, -4.620356022525416, + 24.40757398238785); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.1618352923390907, 2.9668543784723536, + 21.399145848293585); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 20.790657243282062, -10.525719037000643, + 24.519067236101137); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -5.774972599115613, -0.08692694357307533, + 19.961071847008583); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 24.751502324350884, -11.748365395517594, + 20.565781019690842); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -7.024074983937413, -11.60852639933482, + 20.155712611965683); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.450961865527798, 8.473487282210213, + 13.373521297101176); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.112778260705245, -0.04913262028043388, + 19.90627007823425); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -5.243962356854, -11.117200196530481, + 22.517857817755775); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 1.1017045239804981, -16.300691636116255, + -8.12388979175328); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -6.700933519785329, -2.8912657318870707, + 20.567670735855476); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.07868778109528, -7.056200158736158, + -10.726028950451644); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 21.051438074001286, -7.564533807022186, + 25.023621452057903); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.577572848558147, -23.619562341736273, + 13.48501455081447); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.96878188896028, -26.399334819910052, + 2.0503420386257987); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 28.145432556030087, -14.815374730715448, + 10.86964737896368); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.949166635171398, -26.8793227257266, 2.743867871045769); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.326240598662081, 9.480705997959108, + 6.440152689066102); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 24.98393741260063, -2.8345742469481086, + 20.696171435050456); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -5.226954911372312, -4.034544011489474, + 22.956271967950414); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 20.966400846592844, 8.375222041649346, + 13.982009902112704); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.786877810952795, 3.233304357685476, + -4.633584035677841); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.331909747155977, 10.62398427756151, + 1.3511470577119318); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.493971805434825, 9.563853509202918, + 6.952265769681394); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 20.96451113042821, -23.710268717638613, + 13.558713481235118); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.96878188896028, 11.597188102347028, + 2.0503420386257987); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -6.406137798102725, -2.8912657318870707, + -4.694054952946067); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.7442080199554029, 4.673268075135114, + -6.802978192675461); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.300200309913453, -11.597188102347028, + 23.211383650175744); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.70939944820288, -6.880456555425376, + -8.866548244453684); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.6780679541932804, -19.146604180052158, + -7.3150912732907525); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.478324955591674, 10.525719037000643, + 0.7426584527004044); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.545863411315622, -3.7151819796666543, + 23.205714501681847); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.427302619146605, -7.196039154918931, + -11.206016856268189); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -5.773082882950981, -19.04833893949129, + 17.986318454968067); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 17.831361729468235, -16.079594844854306, + -8.639782304697835); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.93563626743263, -18.876374768509773, + -7.475717147284478); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 25.048187762198122, -11.748365395517594, + -4.695944669110699); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 6.279526815072376, -28.48558146566386, + 7.214936316565252); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.114667976869875, -19.08613326278393, + 17.931516686193735); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -6.632903737858574, 4.522090781964549, + 0.8692694357307533); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -6.72927926225481, -11.60852639933482, + -5.106013076835859); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.0277410332968, -9.563853509202918, + -6.508182470992857); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 0.08692694357307533, -26.072413923428705, + 2.87236857024075); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 25.278733134283232, -2.8345742469481086, + -4.5655542537510865); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -5.478287161268378, -0.08692694357307533, + -5.300653841792963); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -1.855701273668695, -15.764012245360748, + -7.997278808722931); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -4.96050493215919, 7.402018216863827, + 14.683094599191202); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -5.1041233606712275, 2.7211912770701843, + 20.83601043123323); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.537926603424166, -28.43266941305416, + 6.508182470992857); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.65890623228391, 3.1237008201368157, + -1.649722211723799); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 25.161570732076044, 4.510752484976757, + 0.9769832571147814); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -6.322990286858914, 3.3618050568804567, + -1.9029441777844966); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -4.809327638988624, 2.7211912770701843, + -4.425715257568314); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 23.45326731924865, 2.76276503269209, 20.775539513965004); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -12.31150081257795, -8.61710571072225, + 11.721909369212746); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -5.206168033561359, -22.71438829887751, + 14.686874031520468); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -5.894024717487434, 4.590120563891303, + 18.617483653955176); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -5.890245285158169, -4.571223402244983, + -7.152575683132394); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.38761857968933, -15.076155561434673, + -10.65044030386636); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.851808458369554, 11.022714388298878, + 2.505763634302128); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -4.833893949128841, -7.11289164367512, + -8.377111757813976); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 13.505801428625421, -11.884424959371103, + 29.515476775388336); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.40946369855248, -0.04913262028043388, + -5.355455610567293); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -6.279526815072376, -9.51094145659322, + -7.214936316565252); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.62111190899127, -4.677047507464379, + -6.848331380626631); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.503873918137496, -26.195245474129788, + -1.4248459881325826); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 4.404928379757361, -11.865527797724782, + 29.65531577157111); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.331909747155977, -27.372538644695567, + 1.3511470577119318); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.7986696398200994, -11.801277448127292, + 26.686571676934125); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 23.748063040931253, 2.76276503269209, -4.48618617483654); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.3904909482595715, -26.119656827544503, + 4.612797157866888); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.427831739672705, -3.0859064968441743, + 26.951131939982616); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 6.230394194791943, 14.316489663252579, + 6.305982841377226); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 0.08692694357307533, 11.924108998828375, + 2.87236857024075); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 23.630900638724068, -7.131788805321441, + -8.237272761631203); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.566650289126574, -23.03375033070033, + 14.938206281416532); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 4.51453191730602, -2.7211912770701843, + 29.687440946369858); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 13.520919157942478, -2.76276503269209, + 29.747911863638084); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.08813636191844, -15.91329982236668, -10.9414565932197); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 31.08583090819759, -8.620885143051515, + 11.466797686987414); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.5285158169243, -14.409085755319552, + -5.986620809554405); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 23.583657734608263, 7.880116406515742, + 15.374730715446539); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -6.230394194791943, -14.316489663252579, + -6.305982841377226); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.41838315884954, -11.943006160474697, + 27.166559582750672); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.4834271892361768, -12.116860047620849, + 29.026040288748632); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 13.430212782040138, 3.7151819796666543, + 27.317736875921238); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.273328546052383, -23.638459503382595, + -5.542537510865868); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.5722438489738841, -2.9668543784723536, + 29.124305529309503); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.060168562681886, -9.488264862617635, + 30.677652216637068); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -2.8383536792773727, -3.9211610416115503, + 27.242148229335957); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 20.79821610794059, -16.03046222457387, + -8.768283003892815); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.05880796704335, 4.620356022525416, 26.11587739521524); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 18.851808458369554, -26.9738085339582, + 2.505763634302128); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 24.864885294228806, 4.680826939793643, 18.936845685778); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 20.824672134245436, -26.429570278544166, + 4.716731546921652); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.711742696247024, -11.432782796024037, + -12.868967081144412); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 12.016705090895348, -29.37941721153483, + 13.539816319588798); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.85248875618882, -26.053516761782383, + -1.904833893949129); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.478324955591674, -27.470803885256437, + 0.7426584527004044); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.1831512906761406, -29.375637779205565, + 13.794928001814128); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.03333459314411, 4.711062398427756, 26.18957632563589); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -12.298272799425527, -14.477115537246306, + 11.761593408670018); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 2.503873918137496, 11.801277448127292, + -1.4248459881325826); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, -13.069276994595413, -11.55183491439586, + 11.833402622926036); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.635473751842473, 4.034544011489474, + 27.569069125817304); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 20.824672134245436, 11.566952643712916, + 4.716731546921652); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.230394194791943, 14.488453834234098, + 13.607846101515552); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.450961865527798, -8.473487282210213, + -13.373521297101176); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 27.682452095695226, -11.447900525341094, + 21.10812955894025); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -2.3904909482595715, 11.876866094712575, + 4.612797157866888); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.129218791337543, -29.721455837333234, + 14.339166257228165); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -6.644242034846367, -21.831890849994334, + 17.19641709815186); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.1788427378207795, -22.015193317963643, + -8.08042631996674); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.9866586038777, -23.560981140632677, + -6.082996333950641); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.483994104085568, -3.233304357685476, + 29.895309724479386); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -6.411806946596621, 7.24895120752863, + 17.326807513511472); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 16.44053063229903, -11.604746967005557, + 30.093729921765753); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 25.04062889753959, -21.890472051097927, + 17.32491779734684); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.1882913186439397, 7.4322536754979405, + -7.914131297479119); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 1.8575909898333272, 9.435352810007938, + -5.678597074719377); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.04607128009373, 2.8912657318870707, 29.2717033901508); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 31.03858800408179, -14.488453834234098, + 11.65387958728599); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 31.74156241732492, -11.548055482066594, + 11.948675308968594); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -4.8187762198117845, -16.236441286518765, + -8.14467666956423); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 4.801768774330096, -9.435352810007938, + 31.386295778374095); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.740995502475528, -21.71850788011641, + -8.452700404399259); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.387089459163233, -30.586945840734725, + 10.799727880872293); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.109301182962321, -4.680826939793643, + 31.58660569182509); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 31.9229751691296, -7.037302997089838, 13.91398012018595); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.183491439585774, 0.08692694357307533, + 30.5623795305945); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -1.3946105294984694, -2.9177217581919197, + 29.252806228504483); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.599266790128127, -8.375222041649346, + -13.982009902112704); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 4.833893949128841, -30.88363127858196, + 8.377111757813976); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 12.861408216485884, 0.04913262028043388, + 30.61718129936884); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 1.2094183453645264, -26.076193355757965, + -4.132809252050342); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.7277296949998115, 15.87550549907404, + 10.981140632676972); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 13.9347669979969, -30.864734116935637, + 8.237272761631203); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, -1.5042140670471298, -11.920329566499111, + 29.394534940851884); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.3478967459087645, -30.95921992516724, + 11.347745568615595); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 23.740504176272726, -16.278015042140673, + -8.205147586832458); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 2.577572848558147, -14.376960580520805, + -13.48501455081447); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 5.302543557957595, -4.590120563891303, + 31.905967723647912); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 11.992138780755132, 2.8345742469481086, + 29.827279942552632); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 25.363770361691678, 7.390679919876035, + 17.73687592123663); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 17.171850788011643, -11.330738123133907, + -13.806266298801921); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 30.991345099965983, -9.51094145659322, + 18.046789372236294); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 6.111342076420122, 2.8912657318870707, + 29.955780641747612); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 4.8187762198117845, 16.236441286518765, + 8.14467666956423); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 19.441399901734762, -2.6985146830945994, + 29.768698741449036); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 16.601156506292757, -14.286254204618466, + -13.558713481235118); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 19.443289617899392, -11.869307230054046, + 30.014361842851205); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 17.82758229713897, -26.127215692203034, + -4.752636154049663); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 11.610416115499453, -7.390679919876035, + 32.78657545636646); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 1.2094183453645264, 11.920329566499111, + -4.132809252050342); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 30.541592652783553, -11.60852639933482, + 20.155712611965683); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{14}); + translate(atm, 32.435088249744894, -7.11289164367512, + 16.884613930987566); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 5.61910880985676, -7.850485657054311, + 30.211648210438792); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 3.684398503344798, -4.778374088211951, 33.2865943535281); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 27.849125061415776, -21.876677123096112, + 16.820798216107942); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 24.482973657356666, -23.579689330662536, + 19.555916701311464); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 32.30261914660419, -11.097641634226541, + 22.342114214444994); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 31.05162704561775, -14.215068596696778, + 19.11258928908878); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 28.09289844665331, 7.517895612079066, + 16.913715559922903); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 24.875845647983674, 9.379681771797877, + 19.723912468347255); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 5.314958993159228, 18.912657318870707, + 7.288106126459806); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -1.6210363203446845, 12.112551494765487, + -3.8264295702785445); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 2.1703957065648742, 14.204939718054348, + -5.546808269397936); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.2590989833327035, 7.9598813258248615, + -9.94935560678786); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -5.720170830341283, -15.797668090252843, + -10.816244000151178); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 5.733436637817, -33.25881552590801, 7.076382327374429); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 32.70720737745191, -15.560489814429872, + 9.602328130314827); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.4235231868173401, -14.831739672701161, + -15.30037038436827); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.11988359348425866, -22.902037114025475, + -9.845836955289315); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -9.219037000642503, 7.510922559431574, + 16.887354019426283); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 25.086926943573076, 4.569919498091386, + -6.2423372009524165); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 12.927113647530142, -33.167164291923356, + 6.8860312181110395); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 18.742998601610037, -7.144166446199781, + -15.407233833478212); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 18.705279866963984, -15.765694092747271, + -14.794134321024982); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 14.136872141804302, -14.851997429986017, + -14.88140141350769); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 16.17292792622548, -30.26380437658264, + 0.2440946369855248); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 18.867417513889418, -22.243282059034733, + -10.281699988661703); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 20.75513057938698, -4.548357836652935, + 31.499111833402626); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 20.009259609206698, -0.034033788125023626, + 30.6173702709853); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 20.17687743300956, -14.290638346120414, + 31.33395064061378); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 20.62568502210968, -9.652707963263918, + 31.367587588344232); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 8.924486942061304, -7.556578101969085, + 33.73559091424468); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 13.413828942892778, -7.820722627461355, + 34.955780641747616); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.2745001700744547, -4.436713405646472, + 31.5023243508825); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.290713934766998, -0.22145583733323257, + 29.516421633470657); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.115140405911032, -9.540912354964286, + 30.846214898522245); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.491439585774217, -14.185324464265468, + 30.822026531614956); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 35.24131675422352, -7.3142597981783135, + 17.36121924486942); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -12.6617974980158, -7.47509354095015, 14.313314940096); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -12.591046524811974, -15.571469065346385, + 14.380551041233607); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -13.984598813258248, -15.83914736006652, + 9.905929929324616); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -13.968385048565708, -7.287274651347368, + 9.817018783778677); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 31.43633546241355, -4.705525530065384, + 18.046241354548545); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 28.082278241808083, -2.888525643448354, + -4.0368494652103255); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 27.790978495030046, 3.8465361502702295, + 0.08964813485014551); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 24.50120941834537, 7.272912808496164, + 0.7000642503495975); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 23.462678105748516, 11.39738841226048, + 3.642257832873503); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 2.004289655693715, 15.787709286065233, + 8.004667598926641); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 20.401300124721267, 14.18428512037492, + 5.771552212857629); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -9.284553460070297, 3.8374088211950563, + 0.06785970747193772); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -9.185116595487358, -2.8912657318870707, + -4.0462791488718395); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 31.51468309459919, -15.80220340904796, + 14.141785403832346); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -6.0203144487697955, -23.581786915605278, + 19.362258588759968); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -9.447749348047923, -21.887637476850976, + 16.667731206772743); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -9.47951547677539, -2.8912657318870707, + 21.217147284477875); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -5.448448543028838, 9.316867606485506, 19.0408367663177); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 16.83113496352848, 11.862107411466798, + -1.7537132922635021); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -9.727465134736763, -11.45664991118334, + 21.05623795305945); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -5.442703805888356, -18.89665142295627, + -7.322309989039647); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 12.507577761820174, -14.292320193506935, + 30.676480592614993); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 23.462678105748516, -26.5991345099966, + 3.642257832873503); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 20.512188669261878, -28.322328886201294, + 6.829112967232322); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 16.71444499036245, -31.103858800408183, + 8.836010431233229); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.329660984920065, -28.388109905892136, + 6.342756717940966); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 2.0465815034581807, -30.616198646963227, + 7.827903548886957); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 4.767016894062512, -30.332249896065616, + 16.080048376733817); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 24.373332325484714, -18.93446464341056, + -7.377470803885257); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -4.744000151177294, 11.783797573604446, + 3.0020219962961567); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.697909973921917, 11.27580407422805, + 12.895725462035603); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.521864016024793, 14.261120979628862, + 6.1749499225216375); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -4.744000151177294, -26.212725348652633, + 3.0020219962961567); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -1.6165765901961526, -25.89030197664311, + -3.784251105483956); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 14.217884273782078, -22.069787217959867, + -9.738331002683399); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 27.78716126837749, -2.888525643448354, + 21.226614762462678); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -5.9058732378396765, 7.280547261801278, + 0.8015609055519861); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 20.424600325031182, 11.171850788011643, + 13.81571487962508); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 13.673589326883102, -30.709248270909715, + 15.444706905022867); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 20.42533731433539, -26.502551116822257, + 13.792603650931632); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -2.704731849276239, -26.40976605313882, + 12.90118674175139); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 4.6086397823046985, 15.685022109679128, + 15.627858195699007); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -6.538606901243434, 3.3283003892815297, + 23.226822631240786); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 27.839884349370728, -11.462167882384067, + -4.179371858346877); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 32.50330700328811, -7.664575380777807, + 9.182395404210288); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 4.674194036055785, -22.234891719263768, + -9.446880078612194); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -0.140349219547224, 3.2953059450470543, + 27.378302278997694); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 1.4962016705090897, 7.503760535167618, + 26.423334215200878); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 5.350164405306323, -14.208794739030198, + 30.981178427000266); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 1.9735061793718585, -23.551948297365737, + 19.583941192032956); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -5.559034732983107, 4.4950300464870185, + -6.531369288332892); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -5.320250198420198, -7.0413658868437965, + -11.187913375411014); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 16.67884273782078, -23.464076495710344, + 19.054083676631773); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 25.218659057409578, -15.577213802486867, + -10.54314222003855); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 8.968385048565706, 14.797630295929553, + 14.349540798971995); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 12.727956460939568, 11.37852904493745, + 13.434899278128425); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 13.01135719414944, 14.276975698250123, + 5.9225405344117314); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 1.8492195472240072, -28.439925923126346, + -5.597641634226539); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 14.11464907970823, -7.905211837182056, + -15.304149816697532); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 4.816886503647153, -7.463339506406139, + -14.608148456101894); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 20.660021164821043, -26.471994406440153, + -4.779545712234023); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 16.59157564533807, -28.302203409047962, + -6.125231490230168); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 25.113005026645002, -7.336898597830606, + -10.666994217468536); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 4.826391775955252, 7.600041573755623, + -8.988642805850562); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 15.929872633130504, 7.410484145281379, + 25.532068483313807); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 16.30658755054991, 9.38952719301561, 18.972731395744358); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 18.180883631278583, 4.121149703314562, + 27.957046751577913); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, -9.432480441437697, -11.45655542537511, + -4.204939718054348); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 5.054045882308478, -15.229751691295967, + -14.61731357950036); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 1.581012131977777, 9.32501228315507, 19.459975811633093); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 24.319362031822823, 3.105975282512567, + 23.472655807097777); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 0.16608715370951282, -8.023904909482596, + -15.022619902490646); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 16.49291356438263, 4.484768887713066, + -6.286065233002003); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{1}); + translate(atm, 1.807570202955516, -30.176442798291696, + 1.276862315280245); + mol.push_back(atm); + + atm = atoms_mod.run_as(z_t{8}); + translate(atm, 9.061774821421823, -4.23286972296761, + 23.592237045995695); mol.push_back(atm); } else { diff --git a/utils/data_management/README.md b/utils/data_management/README.md index a8f97724..01f66684 100644 --- a/utils/data_management/README.md +++ b/utils/data_management/README.md @@ -15,8 +15,28 @@ --> Data Management -======================== +=============== The scripts in this directory are used to populate the `reference_data` directory and then generate source code from that data. +To Test generate_basis.py Locally +================================= + +We strongly recommend testing in a git branch you can delete (these commands +will create A LOT of files that you don't want to track) + +1. Get the data. Try running (in the root of the repo): + ``` + python3 -m venv venv + source venv/bin/activate + pip install -r utils/data_management/requirements.txt + .github/scripts/download_reference_data.sh + ``` +2. Run generate_basis.py + ``` + PYTHONPATH=/path/to/chemcache/utils \ + python3 generate_basis.py \ + -a /path/to/reference_data/physical_data \ + _bases src/chemcache/bases/ + ``` \ No newline at end of file diff --git a/utils/data_management/generate_basis.py b/utils/data_management/generate_basis.py index 4c0f3f35..3c919e5b 100644 --- a/utils/data_management/generate_basis.py +++ b/utils/data_management/generate_basis.py @@ -13,8 +13,7 @@ # See the License for the specific language governing permissions and # limitations under the License. """This script will loop over a series of basis sets and write out a file -that will fill them in. The format of the resulting basis sets is suitable -for use with the BasisSetExchange class. +that will fill them in. Usage ----- @@ -24,12 +23,15 @@ usage: generate_basis.py [-h] [-r] [-a ATOMS_DIR] basis_set_source src_dir positional arguments: - basis_set_source Source directory for basis set files. If combined with the "-r" flag, this directory will be recursively searched for basis sets. + basis_set_source Source directory for basis set files. If combined with + the "-r" flag, this directory will be recursively + searched for basis sets. src_dir Destination directory for generated source files. options: -h, --help show this help message and exit - -r, --recursive Toggle on recursive search through the basis set source directory. Default OFF. + -r, --recursive Toggle on recursive search through the basis set + source directory. Default OFF. -a ATOMS_DIR, --atoms_dir ATOMS_DIR The path to where ElementNames.txt can be found. @@ -137,13 +139,14 @@ def cxxify(self, center: str, tab: str = " ") -> str: return "\n".join(lines) -def _write_basis_files(out_file: str, +def _write_basis_files(src_dir: str, bs_name: str, basis_set: dict, tab: str = " ") -> None: source_template = ''' -#include "bases.hpp" +#include "../bases.hpp" +#include "{s_name}.hpp" #include #include @@ -174,15 +177,6 @@ def _write_basis_files(out_file: str, const auto& [Z] = atomic_basis_pt::unwrap_inputs(inputs); auto rv = results(); - // Basis Set name and origin point - std::string name("{d_name}"); - center_t r0(0.0, 0.0, 0.0); - - auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, - const doubles_t& es) {{ - return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); - }}; - switch(Z) {{ {cases} default: {{ @@ -195,26 +189,33 @@ def _write_basis_files(out_file: str, ''' cases_template = '''{t}{t}case({Z}): {{ -{t}{t}{t}shells_t shells; -{shells} -{t}{t}{t}abs_t atom_bs(name, Z, r0, shells.begin(), shells.end()); -{t}{t}{t}return atomic_basis_pt::wrap_results(rv, atom_bs); +{t}{t}{t}return atomic_basis_pt::wrap_results(rv, {s_name}_{Z}()); {t}{t}}}''' s_name = helpers.sanitize_basis_name(bs_name) d_name = helpers.desanitize_basis_name(bs_name) + basis_dir = os.path.join(src_dir, s_name) + if not os.path.exists(basis_dir): + os.mkdir(basis_dir) + cases = [] + headers = [] for z in sorted([int(x) for x in basis_set.keys()]): shells = [] for shell in basis_set[str(z)]: shells.append(shell.cxxify("shells", tab)) - cases.append( - cases_template.format(t=tab, - Z=z, - d_name=d_name, - shells="\n".join(shells))) - + headers.append("simde::type::atomic_basis_set {s_name}_{Z}();".format( + s_name=s_name, Z=z)) + _write_atomic_basis(basis_dir, + tab, + d_name, + s_name, + z, + shells="\n".join(shells)) + cases.append(cases_template.format(t=tab, Z=z, s_name=s_name)) + + out_file = os.path.join(basis_dir, s_name + ".cpp") with open(out_file, 'w') as fout: helpers.write_warning(fout, os.path.basename(__file__)) fout.write( @@ -222,6 +223,59 @@ def _write_basis_files(out_file: str, s_name=s_name, cases="\n".join(cases))) + with open(os.path.join(basis_dir, s_name + ".hpp"), 'w') as fout: + fout.write("#pragma once\n") + fout.write("#include \n") + helpers.write_warning(fout, os.path.basename(__file__)) + fout.write("namespace chemcache {\n") + fout.write("\n".join(headers)) + fout.write("\n}\n") + + +def _write_atomic_basis(src_dir: str, tab: str, d_name: str, s_name: str, + z: str, shells: str) -> None: + source_template = ''' +#include "{basis_name}.hpp" +#include +#include + +namespace chemcache {{ + +using abs_t = simde::type::atomic_basis_set; +using shell_t = simde::type::shell; +using center_t = simde::type::point; +using shells_t = std::vector; +using doubles_t = std::vector; +using pure_t = chemist::ShellType; + +abs_t {basis_name}_{Z}(){{ + +{t}// Basis Set name and origin point +{t}std::string name("{d_name}"); +{t}center_t r0(0.0, 0.0, 0.0); + +{t}auto make_shell = [&r0](auto pure, auto l, const doubles_t& cs, + const doubles_t& es) {{ +{t}{t}return shell_t(pure, l, cs.begin(), cs.end(), es.begin(), es.end(), r0); +{t}}}; + +{t}shells_t shells; +{shells} +{t} return abs_t(name, {Z}, r0, shells.begin(), shells.end()); +}} // {basis_name}_{Z} + +}} // chemcache +''' + out_file = os.path.join(src_dir, s_name + "_" + str(z) + ".cpp") + with open(out_file, 'w') as fout: + helpers.write_warning(fout, os.path.basename(__file__)) + fout.write( + source_template.format(Z=z, + d_name=d_name, + basis_name=s_name, + t=tab, + shells=shells)) + def _write_bases(src_dir: str, bases: dict, tab=" ") -> None: """Writes basis set data to C++ files. @@ -279,8 +333,8 @@ def _write_bases(src_dir: str, bases: dict, tab=" ") -> None: bs = [] for bs_name, basis_set in sorted(bases.items()): - basis_file = os.path.join(src_dir, bs_name + ".cpp") - _write_basis_files(basis_file, bs_name, basis_set) + + _write_basis_files(src_dir, bs_name, basis_set) s_name = helpers.sanitize_basis_name(bs_name) d_name = helpers.desanitize_basis_name(bs_name) diff --git a/utils/data_management/scrape_bse.py b/utils/data_management/scrape_bse.py index 6238fbf0..ca9bc3db 100644 --- a/utils/data_management/scrape_bse.py +++ b/utils/data_management/scrape_bse.py @@ -429,10 +429,10 @@ def main(args: argparse.Namespace) -> None: print("---") # Add metadata value filters at this point - scraper.add_filter("family", [ - "pople", "dunning", "dunning_fit", "dunning_pp_fit", "sto", "ahlrichs", - "ahlrichs_fit" - ]) + scraper.add_filter("family", ["dunning", "dunning_fit"]) + + # Other choices we could download + # "pople","dunning_pp_fit", "sto", "ahlrichs", "ahlrichs_fit" for name in scraper.filtered_basis_sets: clean_name, text = scraper.download_basis_set(name)